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 3kx3_1_B DATA FIRST_RESID 3 DATA SEQUENCE KEMPQPKTFG ELKNLPLLNT DKPVQALMKI ADELGEIFKF EAPGRVTRYL DATA SEQUENCE SSQRLIKEAC DESRFDKNLS QALKFVRDFA GDGEFTSWTH EKNWKKAHNI DATA SEQUENCE LLPSFSQQAM KGYHAMMVDI AVQLVQKWER LNADEHIEVP EDMTRLTLDT DATA SEQUENCE IGLCGFNYRF NSFYRDQPHP FITSMVRALD EAMNKLQRAN PDDPAYDENK 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 FGNGQRACIG DATA SEQUENCE QQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPLGGI 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 0.000 176.639 176.600 0.065 0.000 0.988 3 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 3 K CB 0.000 32.340 32.500 -0.267 0.000 1.064 4 E N 4.908 125.173 120.200 0.108 0.000 2.229 4 E HA 0.156 4.505 4.350 -0.002 0.000 0.283 4 E C -0.696 176.029 176.600 0.208 0.000 1.030 4 E CA -0.458 56.029 56.400 0.145 0.000 0.836 4 E CB 0.906 30.658 29.700 0.086 0.000 1.068 4 E HN 0.509 nan 8.360 nan 0.000 0.401 5 M N 5.945 125.668 119.600 0.205 0.000 2.211 5 M HA 0.290 4.768 4.480 -0.002 0.000 0.356 5 M C -2.202 174.166 176.300 0.114 0.000 1.216 5 M CA -1.645 53.744 55.300 0.147 0.000 1.134 5 M CB 0.826 33.452 32.600 0.042 0.000 1.564 5 M HN 0.347 nan 8.290 nan 0.000 0.463 6 P HA 0.074 nan 4.420 nan 0.000 0.270 6 P C -1.838 175.549 177.300 0.146 0.000 1.223 6 P CA -0.120 63.046 63.100 0.111 0.000 0.785 6 P CB 0.465 32.234 31.700 0.116 0.000 0.923 7 Q N 1.628 121.485 119.800 0.095 0.000 2.320 7 Q HA 0.410 4.749 4.340 -0.002 0.000 0.272 7 Q C -2.776 173.229 176.000 0.009 0.000 1.023 7 Q CA -1.858 54.009 55.803 0.107 0.000 0.855 7 Q CB 2.005 30.786 28.738 0.071 0.000 1.367 7 Q HN 0.223 nan 8.270 nan 0.000 0.406 8 P HA 0.103 nan 4.420 nan 0.000 0.277 8 P C -1.142 176.124 177.300 -0.057 0.000 1.276 8 P CA -0.357 62.691 63.100 -0.087 0.000 0.788 8 P CB 0.534 32.173 31.700 -0.103 0.000 1.114 9 K N -0.452 119.913 120.400 -0.057 0.000 2.319 9 K HA 0.276 4.594 4.320 -0.002 0.000 0.265 9 K C 0.057 176.596 176.600 -0.101 0.000 1.000 9 K CA -0.236 55.984 56.287 -0.111 0.000 0.943 9 K CB -0.336 32.063 32.500 -0.169 0.000 0.950 9 K HN 0.529 nan 8.250 nan 0.000 0.485 10 T N -1.423 113.023 114.554 -0.180 0.000 2.950 10 T HA 0.525 4.874 4.350 -0.002 0.000 0.288 10 T C -0.388 174.138 174.700 -0.291 0.000 1.035 10 T CA -0.870 61.181 62.100 -0.083 0.000 1.028 10 T CB 0.552 69.393 68.868 -0.045 0.000 1.109 10 T HN 0.487 nan 8.240 nan 0.000 0.514 11 F N 0.973 120.892 119.950 -0.050 0.000 2.597 11 F HA 0.560 5.086 4.527 -0.003 0.000 0.336 11 F C 1.529 177.314 175.800 -0.025 0.000 1.432 11 F CA -0.212 57.769 58.000 -0.032 0.000 1.120 11 F CB 0.242 39.226 39.000 -0.027 0.000 1.253 11 F HN 1.240 nan 8.300 nan 0.000 0.546 12 G N 0.845 109.684 108.800 0.065 0.000 2.634 12 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.309 12 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.309 12 G C 1.193 176.126 174.900 0.055 0.000 1.265 12 G CA 0.631 45.758 45.100 0.045 0.000 0.998 12 G HN 0.302 nan 8.290 nan 0.000 0.551 13 E N 0.715 120.945 120.200 0.049 0.000 2.418 13 E HA 0.075 4.423 4.350 -0.002 0.000 0.197 13 E C 2.618 179.245 176.600 0.044 0.000 1.026 13 E CA 0.580 57.002 56.400 0.038 0.000 0.862 13 E CB -0.101 29.618 29.700 0.031 0.000 0.799 13 E HN 0.554 nan 8.360 nan 0.000 0.518 14 L N 0.185 121.448 121.223 0.067 0.000 2.554 14 L HA -0.023 4.316 4.340 -0.002 0.000 0.226 14 L C 0.922 177.819 176.870 0.045 0.000 1.137 14 L CA 0.254 55.124 54.840 0.050 0.000 0.863 14 L CB -0.303 41.778 42.059 0.037 0.000 0.985 14 L HN 0.043 nan 8.230 nan 0.000 0.451 15 K N 0.004 120.445 120.400 0.067 0.000 1.779 15 K HA -0.357 3.961 4.320 -0.002 0.000 0.128 15 K C 0.595 177.220 176.600 0.042 0.000 1.288 15 K CA 2.115 58.419 56.287 0.027 0.000 0.398 15 K CB -0.955 31.530 32.500 -0.026 0.000 0.609 15 K HN 0.224 nan 8.250 nan 0.000 0.874 16 N N 0.874 119.473 118.700 -0.168 0.000 2.336 16 N HA 0.072 4.811 4.740 -0.002 0.000 0.189 16 N C 1.263 176.601 175.510 -0.287 0.000 1.113 16 N CA 0.041 52.881 53.050 -0.351 0.000 0.858 16 N CB 0.115 37.920 38.487 -1.137 0.000 0.970 16 N HN 0.236 nan 8.380 nan 0.000 0.471 17 L N 1.909 123.054 121.223 -0.131 0.000 2.042 17 L HA -0.051 4.287 4.340 -0.002 0.000 0.210 17 L C -1.062 175.760 176.870 -0.081 0.000 1.076 17 L CA 1.990 56.831 54.840 0.002 0.000 0.749 17 L CB -0.854 41.210 42.059 0.008 0.000 0.893 17 L HN 0.046 nan 8.230 nan 0.000 0.432 18 P HA -0.129 nan 4.420 nan 0.000 0.225 18 P C 1.854 178.923 177.300 -0.384 0.000 1.148 18 P CA 1.151 63.913 63.100 -0.563 0.000 0.779 18 P CB -0.087 30.796 31.700 -1.362 0.000 0.780 19 L N -1.648 119.473 121.223 -0.170 0.000 2.362 19 L HA -0.096 4.242 4.340 -0.002 0.000 0.219 19 L C 1.846 178.773 176.870 0.095 0.000 1.134 19 L CA 0.953 55.834 54.840 0.069 0.000 0.807 19 L CB -0.721 41.506 42.059 0.280 0.000 0.927 19 L HN 0.017 nan 8.230 nan 0.000 0.447 20 L N -0.574 120.714 121.223 0.107 0.000 2.611 20 L HA 0.062 4.400 4.340 -0.002 0.000 0.229 20 L C 0.270 177.141 176.870 0.001 0.000 1.137 20 L CA -0.200 54.669 54.840 0.048 0.000 0.901 20 L CB -0.373 41.728 42.059 0.071 0.000 1.098 20 L HN 0.200 nan 8.230 nan 0.000 0.456 21 N N 1.729 120.412 118.700 -0.029 0.000 2.971 21 N HA 0.073 4.812 4.740 -0.002 0.000 0.294 21 N C -0.036 175.460 175.510 -0.024 0.000 1.210 21 N CA 0.389 53.417 53.050 -0.038 0.000 1.157 21 N CB 0.275 38.719 38.487 -0.072 0.000 1.450 21 N HN 0.075 nan 8.380 nan 0.000 0.527 22 T N -1.027 113.518 114.554 -0.016 0.000 2.886 22 T HA 0.105 4.454 4.350 -0.002 0.000 0.330 22 T C -0.379 174.312 174.700 -0.015 0.000 1.488 22 T CA -0.766 61.326 62.100 -0.013 0.000 1.054 22 T CB 0.865 69.727 68.868 -0.010 0.000 1.348 22 T HN 0.246 nan 8.240 nan 0.000 0.489 23 D N 1.959 122.349 120.400 -0.016 0.000 2.349 23 D HA 0.115 4.753 4.640 -0.002 0.000 0.224 23 D C 0.367 176.655 176.300 -0.020 0.000 1.029 23 D CA 0.335 54.325 54.000 -0.018 0.000 0.879 23 D CB 0.116 40.904 40.800 -0.020 0.000 0.906 23 D HN 0.512 nan 8.370 nan 0.000 0.528 24 K N 1.029 121.417 120.400 -0.020 0.000 3.022 24 K HA 0.203 4.522 4.320 -0.002 0.000 0.178 24 K C -2.037 174.553 176.600 -0.017 0.000 1.089 24 K CA -1.415 54.860 56.287 -0.021 0.000 0.916 24 K CB 2.034 34.516 32.500 -0.029 0.000 1.159 24 K HN -0.038 nan 8.250 nan 0.000 0.592 25 P HA -0.124 nan 4.420 nan 0.000 0.217 25 P C 1.383 178.654 177.300 -0.048 0.000 1.151 25 P CA 0.812 63.889 63.100 -0.039 0.000 0.828 25 P CB 0.297 31.971 31.700 -0.043 0.000 0.788 26 V N 0.616 120.520 119.914 -0.017 0.000 2.407 26 V HA -0.228 3.890 4.120 -0.002 0.000 0.248 26 V C 2.789 178.902 176.094 0.031 0.000 1.055 26 V CA 1.892 64.194 62.300 0.003 0.000 1.049 26 V CB -1.404 30.450 31.823 0.052 0.000 0.662 26 V HN 0.127 nan 8.190 nan 0.000 0.455 27 Q N -0.419 119.410 119.800 0.049 0.000 2.172 27 Q HA -0.058 4.280 4.340 -0.002 0.000 0.200 27 Q C 2.366 178.385 176.000 0.032 0.000 0.964 27 Q CA 1.442 57.294 55.803 0.081 0.000 0.855 27 Q CB -0.336 28.438 28.738 0.061 0.000 0.918 27 Q HN 0.682 nan 8.270 nan 0.000 0.444 28 A N 0.592 123.410 122.820 -0.004 0.000 1.930 28 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 28 A C 1.982 179.534 177.584 -0.053 0.000 1.175 28 A CA 0.906 52.930 52.037 -0.021 0.000 0.627 28 A CB -0.474 18.514 19.000 -0.020 0.000 0.815 28 A HN 0.281 nan 8.150 nan 0.000 0.443 29 L N -1.201 119.972 121.223 -0.083 0.000 2.093 29 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 29 L C 2.798 179.645 176.870 -0.038 0.000 1.085 29 L CA 1.287 56.056 54.840 -0.118 0.000 0.755 29 L CB -0.462 41.434 42.059 -0.271 0.000 0.904 29 L HN 0.401 nan 8.230 nan 0.000 0.435 30 M N -0.403 119.192 119.600 -0.008 0.000 2.108 30 M HA -0.262 4.217 4.480 -0.002 0.000 0.261 30 M C 2.369 178.666 176.300 -0.005 0.000 1.066 30 M CA 1.749 57.059 55.300 0.016 0.000 1.107 30 M CB -0.360 32.266 32.600 0.043 0.000 1.356 30 M HN 0.117 nan 8.290 nan 0.000 0.406 31 K N 1.020 121.409 120.400 -0.019 0.000 2.097 31 K HA -0.121 4.197 4.320 -0.002 0.000 0.205 31 K C 1.660 178.205 176.600 -0.092 0.000 1.050 31 K CA 1.224 57.490 56.287 -0.034 0.000 0.938 31 K CB -0.078 32.408 32.500 -0.023 0.000 0.718 31 K HN 0.288 nan 8.250 nan 0.000 0.442 32 I N 0.894 121.364 120.570 -0.167 0.000 2.252 32 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 32 I C 2.438 178.330 176.117 -0.376 0.000 1.102 32 I CA 1.090 62.179 61.300 -0.352 0.000 1.385 32 I CB -0.292 37.338 38.000 -0.616 0.000 1.064 32 I HN 0.227 nan 8.210 nan 0.000 0.414 33 A N 0.418 123.130 122.820 -0.179 0.000 1.908 33 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 33 A C 1.963 179.556 177.584 0.015 0.000 1.181 33 A CA 2.041 54.120 52.037 0.069 0.000 0.627 33 A CB -0.614 18.518 19.000 0.221 0.000 0.818 33 A HN 0.351 nan 8.150 nan 0.000 0.445 34 D N -0.254 120.138 120.400 -0.013 0.000 2.149 34 D HA -0.150 4.489 4.640 -0.002 0.000 0.198 34 D C 1.910 178.199 176.300 -0.018 0.000 0.990 34 D CA 1.686 55.682 54.000 -0.006 0.000 0.839 34 D CB -0.263 40.532 40.800 -0.009 0.000 0.948 34 D HN 0.704 nan 8.370 nan 0.000 0.460 35 E N -0.252 119.915 120.200 -0.055 0.000 2.076 35 E HA 0.036 4.384 4.350 -0.002 0.000 0.190 35 E C 2.108 178.679 176.600 -0.047 0.000 0.979 35 E CA 0.411 56.777 56.400 -0.056 0.000 0.807 35 E CB 0.154 29.803 29.700 -0.086 0.000 0.761 35 E HN 0.233 nan 8.360 nan 0.000 0.454 36 L N -0.648 120.535 121.223 -0.068 0.000 2.513 36 L HA 0.285 4.624 4.340 -0.002 0.000 0.222 36 L C 1.129 178.036 176.870 0.061 0.000 1.096 36 L CA 0.191 55.020 54.840 -0.018 0.000 0.857 36 L CB 0.068 42.086 42.059 -0.068 0.000 1.026 36 L HN 0.248 nan 8.230 nan 0.000 0.469 37 G N 1.541 110.388 108.800 0.077 0.000 2.451 37 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.208 37 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.208 37 G C 0.431 175.407 174.900 0.126 0.000 1.248 37 G CA 0.075 45.231 45.100 0.093 0.000 0.989 37 G HN 0.382 nan 8.290 nan 0.000 0.559 38 E N -0.492 119.763 120.200 0.092 0.000 2.347 38 E HA 0.270 4.619 4.350 -0.002 0.000 0.196 38 E C 1.165 177.773 176.600 0.013 0.000 1.008 38 E CA 1.140 57.576 56.400 0.060 0.000 0.852 38 E CB 0.760 30.491 29.700 0.053 0.000 0.783 38 E HN 0.846 nan 8.360 nan 0.000 0.505 39 I N 0.317 120.895 120.570 0.015 0.000 2.722 39 I HA 0.416 4.585 4.170 -0.002 0.000 0.292 39 I C -1.766 174.378 176.117 0.045 0.000 1.267 39 I CA -1.286 59.946 61.300 -0.113 0.000 1.036 39 I CB 1.509 39.280 38.000 -0.381 0.000 1.281 39 I HN 0.060 nan 8.210 nan 0.000 0.423 40 F N 4.697 124.628 119.950 -0.032 0.000 2.645 40 F HA 0.612 5.138 4.527 -0.002 0.000 0.310 40 F C -1.360 174.488 175.800 0.080 0.000 1.102 40 F CA -1.039 56.971 58.000 0.017 0.000 0.952 40 F CB 1.147 40.180 39.000 0.056 0.000 1.326 40 F HN 0.320 nan 8.300 nan 0.000 0.456 41 K N 1.502 122.066 120.400 0.273 0.000 2.143 41 K HA 0.568 4.886 4.320 -0.002 0.000 0.272 41 K C -2.140 174.700 176.600 0.400 0.000 1.001 41 K CA -0.553 55.858 56.287 0.207 0.000 0.915 41 K CB 1.162 33.736 32.500 0.123 0.000 1.047 41 K HN 0.735 nan 8.250 nan 0.000 0.458 42 F N 3.111 123.195 119.950 0.223 0.000 2.499 42 F HA 0.310 4.836 4.527 -0.002 0.000 0.333 42 F C -0.979 174.918 175.800 0.162 0.000 1.138 42 F CA -0.432 57.733 58.000 0.274 0.000 0.945 42 F CB 1.507 40.757 39.000 0.416 0.000 1.181 42 F HN 0.544 nan 8.300 nan 0.000 0.435 43 E N 4.355 124.461 120.200 -0.156 0.000 2.212 43 E HA 0.770 5.119 4.350 -0.002 0.000 0.268 43 E C -1.128 175.415 176.600 -0.095 0.000 0.902 43 E CA -1.114 55.262 56.400 -0.040 0.000 0.779 43 E CB 2.111 31.788 29.700 -0.039 0.000 1.172 43 E HN 0.644 nan 8.360 nan 0.000 0.409 44 A N 3.191 126.036 122.820 0.042 0.000 2.435 44 A HA 0.696 5.015 4.320 -0.002 0.000 0.296 44 A C -2.621 174.987 177.584 0.041 0.000 1.147 44 A CA -1.878 50.189 52.037 0.049 0.000 0.775 44 A CB 0.914 19.991 19.000 0.129 0.000 1.340 44 A HN 0.341 nan 8.150 nan 0.000 0.427 45 P HA 0.278 nan 4.420 nan 0.000 0.263 45 P C 0.922 178.245 177.300 0.039 0.000 1.195 45 P CA 2.124 65.244 63.100 0.033 0.000 0.762 45 P CB 0.528 32.247 31.700 0.032 0.000 0.799 46 G N 2.517 111.337 108.800 0.033 0.000 2.179 46 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 46 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 46 G C 0.061 174.982 174.900 0.034 0.000 0.977 46 G CA 0.326 45.444 45.100 0.031 0.000 0.641 46 G HN 0.850 nan 8.290 nan 0.000 0.533 47 R N -2.096 118.431 120.500 0.045 0.000 2.663 47 R HA 0.782 5.121 4.340 -0.002 0.000 0.267 47 R C -1.883 174.460 176.300 0.072 0.000 1.038 47 R CA -0.507 55.624 56.100 0.052 0.000 0.886 47 R CB 1.891 32.223 30.300 0.053 0.000 1.249 47 R HN 1.045 nan 8.270 nan 0.000 0.463 48 V N 0.829 120.782 119.914 0.065 0.000 2.851 48 V HA 0.743 4.862 4.120 -0.002 0.000 0.307 48 V C -1.593 174.535 176.094 0.056 0.000 1.129 48 V CA 0.006 62.354 62.300 0.081 0.000 0.932 48 V CB 2.365 34.222 31.823 0.056 0.000 1.024 48 V HN 1.027 nan 8.190 nan 0.000 0.426 49 T N 5.506 120.106 114.554 0.077 0.000 2.864 49 T HA 0.707 5.056 4.350 -0.002 0.000 0.299 49 T C -1.141 173.497 174.700 -0.104 0.000 1.166 49 T CA -0.670 61.389 62.100 -0.068 0.000 1.007 49 T CB 1.767 70.516 68.868 -0.199 0.000 1.219 49 T HN 0.837 nan 8.240 nan 0.000 0.506 50 R N 1.673 122.018 120.500 -0.258 0.000 2.437 50 R HA 0.488 4.827 4.340 -0.002 0.000 0.310 50 R C -1.434 174.555 176.300 -0.519 0.000 0.955 50 R CA -0.574 55.354 56.100 -0.285 0.000 0.851 50 R CB 1.312 31.478 30.300 -0.224 0.000 1.161 50 R HN 0.536 nan 8.270 nan 0.000 0.446 51 Y N 3.294 123.190 120.300 -0.672 0.000 2.350 51 Y HA 0.305 4.854 4.550 -0.002 0.000 0.340 51 Y C 0.086 175.629 175.900 -0.595 0.000 1.006 51 Y CA -0.370 57.276 58.100 -0.758 0.000 1.166 51 Y CB 0.930 38.609 38.460 -1.302 0.000 1.168 51 Y HN 0.247 nan 8.280 nan 0.000 0.502 52 L N 2.608 123.647 121.223 -0.307 0.000 2.325 52 L HA 0.431 4.770 4.340 -0.002 0.000 0.278 52 L C 0.427 177.209 176.870 -0.147 0.000 1.023 52 L CA -0.293 54.409 54.840 -0.229 0.000 0.811 52 L CB 1.751 43.647 42.059 -0.272 0.000 1.249 52 L HN 0.637 nan 8.230 nan 0.000 0.431 53 S N -0.606 115.051 115.700 -0.072 0.000 2.728 53 S HA 0.072 4.541 4.470 -0.002 0.000 0.257 53 S C 0.320 174.921 174.600 0.002 0.000 1.060 53 S CA -0.373 57.811 58.200 -0.026 0.000 1.126 53 S CB 0.747 63.970 63.200 0.038 0.000 1.099 53 S HN 0.758 nan 8.310 nan 0.000 0.617 54 S N 1.064 116.763 115.700 -0.000 0.000 2.565 54 S HA 0.416 4.885 4.470 -0.002 0.000 0.290 54 S C 0.704 175.321 174.600 0.029 0.000 1.150 54 S CA -0.586 57.632 58.200 0.031 0.000 1.058 54 S CB 1.558 64.780 63.200 0.036 0.000 1.032 54 S HN 0.100 nan 8.310 nan 0.000 0.510 55 Q N 1.506 121.342 119.800 0.059 0.000 2.170 55 Q HA -0.175 4.164 4.340 -0.002 0.000 0.203 55 Q C 2.063 178.090 176.000 0.044 0.000 0.976 55 Q CA 1.385 57.228 55.803 0.067 0.000 0.858 55 Q CB -0.259 28.519 28.738 0.065 0.000 0.907 55 Q HN 0.897 nan 8.270 nan 0.000 0.433 56 R N -0.116 120.404 120.500 0.033 0.000 2.103 56 R HA -0.132 4.207 4.340 -0.002 0.000 0.242 56 R C 2.371 178.686 176.300 0.025 0.000 1.142 56 R CA 1.522 57.641 56.100 0.032 0.000 0.960 56 R CB -0.162 30.160 30.300 0.036 0.000 0.858 56 R HN 0.319 nan 8.270 nan 0.000 0.439 57 L N -0.221 121.006 121.223 0.007 0.000 2.249 57 L HA 0.002 4.340 4.340 -0.002 0.000 0.207 57 L C 2.331 179.144 176.870 -0.096 0.000 1.090 57 L CA 0.463 55.285 54.840 -0.029 0.000 0.802 57 L CB -0.128 41.904 42.059 -0.045 0.000 0.947 57 L HN 0.207 nan 8.230 nan 0.000 0.453 58 I N 0.755 121.273 120.570 -0.086 0.000 2.394 58 I HA -0.278 3.891 4.170 -0.002 0.000 0.251 58 I C 2.628 178.682 176.117 -0.104 0.000 1.136 58 I CA 1.191 62.415 61.300 -0.127 0.000 1.425 58 I CB -0.197 37.753 38.000 -0.084 0.000 1.079 58 I HN 0.319 nan 8.210 nan 0.000 0.425 59 K N 1.150 121.545 120.400 -0.009 0.000 2.147 59 K HA -0.193 4.126 4.320 -0.002 0.000 0.205 59 K C 1.590 178.155 176.600 -0.058 0.000 1.049 59 K CA 1.509 57.814 56.287 0.029 0.000 0.936 59 K CB -0.335 32.265 32.500 0.168 0.000 0.722 59 K HN 0.372 nan 8.250 nan 0.000 0.446 60 E N 0.954 121.127 120.200 -0.044 0.000 2.072 60 E HA -0.109 4.240 4.350 -0.002 0.000 0.190 60 E C 2.197 178.730 176.600 -0.112 0.000 0.982 60 E CA 0.949 57.337 56.400 -0.019 0.000 0.803 60 E CB -0.154 29.561 29.700 0.026 0.000 0.755 60 E HN 0.519 nan 8.360 nan 0.000 0.453 61 A N 0.661 123.273 122.820 -0.347 0.000 2.070 61 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 61 A C 2.131 179.517 177.584 -0.331 0.000 1.159 61 A CA 0.872 52.485 52.037 -0.706 0.000 0.656 61 A CB -0.562 18.047 19.000 -0.652 0.000 0.800 61 A HN 0.330 nan 8.150 nan 0.000 0.453 62 C N 0.492 119.632 119.300 -0.266 0.000 2.573 62 C HA 0.101 4.559 4.460 -0.002 0.000 0.273 62 C C 0.752 175.638 174.990 -0.173 0.000 1.346 62 C CA -0.488 58.351 59.018 -0.298 0.000 1.702 62 C CB -1.504 25.767 27.740 -0.783 0.000 1.751 62 C HN 0.533 nan 8.230 nan 0.000 0.583 63 D N 1.300 121.693 120.400 -0.012 0.000 2.352 63 D HA 0.038 4.676 4.640 -0.002 0.000 0.245 63 D C 0.958 177.310 176.300 0.087 0.000 1.224 63 D CA 0.259 54.300 54.000 0.068 0.000 0.879 63 D CB 0.472 41.345 40.800 0.121 0.000 1.057 63 D HN 0.462 nan 8.370 nan 0.000 0.491 64 E N 1.319 121.536 120.200 0.028 0.000 2.418 64 E HA -0.119 4.230 4.350 -0.002 0.000 0.197 64 E C 1.779 178.359 176.600 -0.033 0.000 1.026 64 E CA 0.451 56.847 56.400 -0.007 0.000 0.862 64 E CB 0.184 29.872 29.700 -0.021 0.000 0.799 64 E HN 0.528 nan 8.360 nan 0.000 0.518 65 S N 0.805 116.492 115.700 -0.022 0.000 2.447 65 S HA -0.095 4.374 4.470 -0.002 0.000 0.233 65 S C 1.839 176.366 174.600 -0.122 0.000 1.006 65 S CA 0.585 58.755 58.200 -0.051 0.000 0.957 65 S CB 0.018 63.202 63.200 -0.027 0.000 0.773 65 S HN 0.180 nan 8.310 nan 0.000 0.507 66 R N -0.951 119.449 120.500 -0.168 0.000 2.279 66 R HA 0.425 4.764 4.340 -0.002 0.000 0.195 66 R C -0.785 175.004 176.300 -0.851 0.000 0.905 66 R CA 0.197 56.015 56.100 -0.471 0.000 1.044 66 R CB 0.345 30.343 30.300 -0.504 0.000 1.056 66 R HN 0.378 nan 8.270 nan 0.000 0.535 67 F N -0.022 119.826 119.950 -0.170 0.000 2.591 67 F HA 0.314 4.837 4.527 -0.006 0.000 0.309 67 F C -0.473 175.121 175.800 -0.343 0.000 1.098 67 F CA -1.482 56.359 58.000 -0.265 0.000 0.937 67 F CB 1.964 40.850 39.000 -0.189 0.000 1.250 67 F HN -0.241 nan 8.300 nan 0.000 0.447 68 D N 1.342 121.476 120.400 -0.444 0.000 2.374 68 D HA 0.270 4.908 4.640 -0.002 0.000 0.239 68 D C -0.932 175.185 176.300 -0.304 0.000 0.991 68 D CA -0.799 52.945 54.000 -0.426 0.000 0.960 68 D CB 1.773 42.242 40.800 -0.550 0.000 1.284 68 D HN 0.495 nan 8.370 nan 0.000 0.512 69 K N 1.540 121.839 120.400 -0.169 0.000 2.448 69 K HA 0.088 4.407 4.320 -0.002 0.000 0.278 69 K C -0.487 176.186 176.600 0.123 0.000 1.009 69 K CA -0.146 56.084 56.287 -0.094 0.000 0.995 69 K CB 0.301 32.651 32.500 -0.248 0.000 0.917 69 K HN 0.369 nan 8.250 nan 0.000 0.481 70 N N 3.488 122.260 118.700 0.120 0.000 2.370 70 N HA 0.261 5.000 4.740 -0.002 0.000 0.303 70 N C -1.331 174.046 175.510 -0.221 0.000 1.103 70 N CA -0.697 52.471 53.050 0.197 0.000 0.848 70 N CB 0.909 39.566 38.487 0.285 0.000 1.235 70 N HN 0.503 nan 8.380 nan 0.000 0.496 71 L N 2.507 123.371 121.223 -0.597 0.000 2.295 71 L HA 0.294 4.633 4.340 -0.002 0.000 0.288 71 L C 0.658 177.365 176.870 -0.271 0.000 1.079 71 L CA -0.665 53.830 54.840 -0.575 0.000 0.830 71 L CB 0.352 41.877 42.059 -0.889 0.000 1.200 71 L HN 0.663 nan 8.230 nan 0.000 0.438 72 S N 2.138 117.714 115.700 -0.206 0.000 2.587 72 S HA 0.034 4.503 4.470 -0.002 0.000 0.260 72 S C 0.975 175.437 174.600 -0.230 0.000 1.353 72 S CA -0.632 57.466 58.200 -0.170 0.000 0.995 72 S CB 0.997 64.111 63.200 -0.142 0.000 0.912 72 S HN 0.560 nan 8.310 nan 0.000 0.568 73 Q N 0.713 120.368 119.800 -0.243 0.000 2.135 73 Q HA -0.133 4.205 4.340 -0.002 0.000 0.204 73 Q C 2.614 178.260 176.000 -0.589 0.000 0.981 73 Q CA 1.859 57.393 55.803 -0.448 0.000 0.856 73 Q CB -1.274 27.256 28.738 -0.347 0.000 0.902 73 Q HN 0.914 nan 8.270 nan 0.000 0.425 74 A N 0.927 123.589 122.820 -0.264 0.000 1.883 74 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 74 A C 2.216 179.720 177.584 -0.134 0.000 1.186 74 A CA 1.314 53.286 52.037 -0.108 0.000 0.624 74 A CB -0.766 18.218 19.000 -0.027 0.000 0.822 74 A HN 0.338 nan 8.150 nan 0.000 0.444 75 L N -1.122 119.998 121.223 -0.172 0.000 2.156 75 L HA -0.149 4.189 4.340 -0.002 0.000 0.208 75 L C 2.539 179.272 176.870 -0.228 0.000 1.095 75 L CA 1.381 56.120 54.840 -0.169 0.000 0.770 75 L CB -0.444 41.513 42.059 -0.169 0.000 0.914 75 L HN 0.410 nan 8.230 nan 0.000 0.439 76 K N -0.286 119.931 120.400 -0.304 0.000 2.103 76 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 76 K C 2.013 178.530 176.600 -0.139 0.000 1.048 76 K CA 1.385 57.510 56.287 -0.270 0.000 0.930 76 K CB -0.152 32.142 32.500 -0.344 0.000 0.716 76 K HN 0.096 nan 8.250 nan 0.000 0.444 77 F N 0.570 120.473 119.950 -0.077 0.000 2.146 77 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 77 F C 2.285 178.052 175.800 -0.055 0.000 1.096 77 F CA 0.479 58.447 58.000 -0.053 0.000 1.275 77 F CB -1.072 37.889 39.000 -0.064 0.000 1.008 77 F HN -0.246 nan 8.300 nan 0.000 0.480 78 V N 0.258 120.170 119.914 -0.003 0.000 2.392 78 V HA -0.293 3.826 4.120 -0.002 0.000 0.249 78 V C 2.540 178.232 176.094 -0.670 0.000 1.059 78 V CA 1.909 63.939 62.300 -0.450 0.000 1.051 78 V CB -0.746 30.852 31.823 -0.375 0.000 0.658 78 V HN 0.245 nan 8.190 nan 0.000 0.455 79 R N 0.168 120.468 120.500 -0.333 0.000 2.200 79 R HA -0.203 4.136 4.340 -0.002 0.000 0.234 79 R C 1.801 177.992 176.300 -0.182 0.000 1.127 79 R CA 1.603 57.532 56.100 -0.285 0.000 0.989 79 R CB -0.327 29.852 30.300 -0.201 0.000 0.869 79 R HN 0.533 nan 8.270 nan 0.000 0.459 80 D N -0.280 120.107 120.400 -0.021 0.000 2.221 80 D HA -0.180 4.458 4.640 -0.002 0.000 0.204 80 D C 1.298 177.733 176.300 0.224 0.000 0.982 80 D CA 1.366 55.477 54.000 0.185 0.000 0.857 80 D CB -0.040 41.035 40.800 0.458 0.000 0.934 80 D HN 0.507 nan 8.370 nan 0.000 0.475 81 F N -1.782 118.233 119.950 0.108 0.000 2.712 81 F HA 0.554 5.080 4.527 -0.002 0.000 0.297 81 F C 1.809 177.696 175.800 0.144 0.000 1.114 81 F CA -0.235 57.812 58.000 0.079 0.000 1.305 81 F CB -0.180 38.779 39.000 -0.067 0.000 1.086 81 F HN -0.110 nan 8.300 nan 0.000 0.599 82 A N 0.828 123.476 122.820 -0.287 0.000 2.267 82 A HA 0.591 4.910 4.320 -0.002 0.000 0.213 82 A C 1.827 179.140 177.584 -0.452 0.000 1.192 82 A CA 0.502 52.441 52.037 -0.164 0.000 0.851 82 A CB -1.221 17.602 19.000 -0.294 0.000 0.881 82 A HN 0.733 nan 8.150 nan 0.000 0.494 83 G N 1.361 109.678 108.800 -0.806 0.000 2.594 83 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.297 83 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.297 83 G C 0.161 174.682 174.900 -0.631 0.000 1.273 83 G CA 0.557 44.887 45.100 -1.283 0.000 0.974 83 G HN 0.925 nan 8.290 nan 0.000 0.552 84 D N 1.453 121.560 120.400 -0.487 0.000 2.690 84 D HA 0.449 5.088 4.640 -0.002 0.000 0.236 84 D C 1.136 177.457 176.300 0.036 0.000 1.218 84 D CA 0.736 54.672 54.000 -0.105 0.000 0.829 84 D CB -0.504 40.318 40.800 0.037 0.000 1.009 84 D HN 0.810 nan 8.370 nan 0.000 0.482 85 G N 0.151 108.962 108.800 0.019 0.000 2.683 85 G HA2 -0.006 3.952 3.960 -0.002 0.000 0.260 85 G HA3 -0.006 3.952 3.960 -0.002 0.000 0.260 85 G C 0.596 175.606 174.900 0.183 0.000 1.238 85 G CA -0.493 44.716 45.100 0.181 0.000 0.934 85 G HN 0.267 nan 8.290 nan 0.000 0.534 86 E N -0.963 119.387 120.200 0.250 0.000 2.208 86 E HA -0.099 4.250 4.350 -0.002 0.000 0.193 86 E C 1.746 178.467 176.600 0.203 0.000 0.988 86 E CA 0.490 57.066 56.400 0.295 0.000 0.828 86 E CB -0.097 29.804 29.700 0.334 0.000 0.763 86 E HN 0.442 nan 8.360 nan 0.000 0.478 87 F N 0.739 120.663 119.950 -0.043 0.000 2.293 87 F HA -0.028 4.499 4.527 -0.000 0.000 0.297 87 F C 1.988 177.678 175.800 -0.184 0.000 1.089 87 F CA 1.621 59.545 58.000 -0.126 0.000 1.377 87 F CB 0.275 39.177 39.000 -0.164 0.000 1.051 87 F HN 0.001 nan 8.300 nan 0.000 0.511 88 T N -2.094 112.493 114.554 0.054 0.000 3.214 88 T HA 0.271 4.620 4.350 -0.002 0.000 0.264 88 T C 0.296 174.844 174.700 -0.253 0.000 1.012 88 T CA 0.045 62.065 62.100 -0.133 0.000 0.901 88 T CB -0.775 67.988 68.868 -0.175 0.000 1.070 88 T HN 0.106 nan 8.240 nan 0.000 0.561 89 S N 0.091 115.688 115.700 -0.171 0.000 2.565 89 S HA 0.654 5.122 4.470 -0.002 0.000 0.290 89 S C -0.549 173.874 174.600 -0.294 0.000 1.150 89 S CA -1.203 56.915 58.200 -0.136 0.000 1.058 89 S CB 0.675 63.948 63.200 0.122 0.000 1.032 89 S HN 0.506 nan 8.310 nan 0.000 0.510 90 W N 1.036 122.199 121.300 -0.229 0.000 2.170 90 W HA 0.277 4.935 4.660 -0.004 0.000 0.336 90 W C 1.633 177.901 176.519 -0.419 0.000 1.283 90 W CA -0.380 56.713 57.345 -0.420 0.000 1.224 90 W CB 0.100 29.060 29.460 -0.834 0.000 1.132 90 W HN 0.706 nan 8.180 nan 0.000 0.571 91 T N 0.637 115.073 114.554 -0.196 0.000 2.833 91 T HA -0.268 4.081 4.350 -0.002 0.000 0.269 91 T C 1.312 176.069 174.700 0.095 0.000 1.054 91 T CA 2.028 63.945 62.100 -0.304 0.000 1.135 91 T CB -0.402 68.246 68.868 -0.367 0.000 0.869 91 T HN 0.553 nan 8.240 nan 0.000 0.466 92 H N 0.504 119.698 119.070 0.206 0.000 2.555 92 H HA 0.356 4.911 4.556 -0.003 0.000 0.269 92 H C 0.572 176.018 175.328 0.196 0.000 0.988 92 H CA -0.022 56.133 56.048 0.178 0.000 1.178 92 H CB -0.358 29.460 29.762 0.094 0.000 1.373 92 H HN 0.304 nan 8.280 nan 0.000 0.588 93 E N 1.322 121.608 120.200 0.144 0.000 2.331 93 E HA 0.047 4.396 4.350 -0.002 0.000 0.272 93 E C 0.735 177.477 176.600 0.238 0.000 1.036 93 E CA -0.461 56.067 56.400 0.213 0.000 0.864 93 E CB 1.467 31.285 29.700 0.197 0.000 1.035 93 E HN 0.341 nan 8.360 nan 0.000 0.408 94 K N 2.688 123.202 120.400 0.189 0.000 2.103 94 K HA -0.200 4.119 4.320 -0.002 0.000 0.207 94 K C 1.197 177.879 176.600 0.138 0.000 1.048 94 K CA 1.324 57.703 56.287 0.152 0.000 0.930 94 K CB 0.147 32.717 32.500 0.117 0.000 0.716 94 K HN 0.335 nan 8.250 nan 0.000 0.444 95 N N -0.174 118.618 118.700 0.153 0.000 2.396 95 N HA -0.136 4.602 4.740 -0.002 0.000 0.180 95 N C 1.077 176.661 175.510 0.125 0.000 1.028 95 N CA 0.773 53.901 53.050 0.131 0.000 0.893 95 N CB -0.198 38.379 38.487 0.151 0.000 0.967 95 N HN 0.360 nan 8.380 nan 0.000 0.440 96 W N 2.362 123.710 121.300 0.080 0.000 2.352 96 W HA -0.179 4.478 4.660 -0.005 0.000 0.322 96 W C 2.302 178.882 176.519 0.102 0.000 1.208 96 W CA 1.666 59.050 57.345 0.065 0.000 1.286 96 W CB -0.381 29.084 29.460 0.008 0.000 1.167 96 W HN -0.151 nan 8.180 nan 0.000 0.469 97 K N 0.981 121.222 120.400 -0.266 0.000 2.097 97 K HA -0.145 4.174 4.320 -0.002 0.000 0.205 97 K C 2.055 178.431 176.600 -0.373 0.000 1.050 97 K CA 1.801 57.733 56.287 -0.590 0.000 0.938 97 K CB -0.576 31.882 32.500 -0.070 0.000 0.718 97 K HN 0.134 nan 8.250 nan 0.000 0.442 98 K N -0.493 119.806 120.400 -0.168 0.000 2.026 98 K HA -0.082 4.237 4.320 -0.002 0.000 0.208 98 K C 1.940 178.472 176.600 -0.114 0.000 1.048 98 K CA 1.389 57.618 56.287 -0.096 0.000 0.929 98 K CB -0.269 32.221 32.500 -0.016 0.000 0.713 98 K HN 0.208 nan 8.250 nan 0.000 0.439 99 A N 0.556 123.309 122.820 -0.113 0.000 1.877 99 A HA -0.233 4.086 4.320 -0.002 0.000 0.216 99 A C 2.065 179.606 177.584 -0.072 0.000 1.186 99 A CA 1.666 53.681 52.037 -0.036 0.000 0.620 99 A CB -0.983 18.058 19.000 0.068 0.000 0.822 99 A HN 0.515 nan 8.150 nan 0.000 0.443 100 H N -0.057 118.775 119.070 -0.396 0.000 2.319 100 H HA -0.162 4.391 4.556 -0.004 0.000 0.297 100 H C 1.722 176.926 175.328 -0.207 0.000 1.097 100 H CA 1.944 57.768 56.048 -0.372 0.000 1.285 100 H CB 0.044 29.282 29.762 -0.873 0.000 1.368 100 H HN 0.417 nan 8.280 nan 0.000 0.495 101 N N 0.564 119.105 118.700 -0.266 0.000 2.216 101 N HA -0.070 4.668 4.740 -0.002 0.000 0.183 101 N C 2.196 177.622 175.510 -0.140 0.000 1.017 101 N CA 0.767 53.687 53.050 -0.215 0.000 0.861 101 N CB -0.174 38.235 38.487 -0.130 0.000 0.986 101 N HN 0.444 nan 8.380 nan 0.000 0.428 102 I N 0.424 120.937 120.570 -0.094 0.000 2.439 102 I HA -0.142 4.027 4.170 -0.002 0.000 0.251 102 I C 1.517 177.599 176.117 -0.058 0.000 1.139 102 I CA 0.819 62.095 61.300 -0.041 0.000 1.438 102 I CB 0.037 38.032 38.000 -0.008 0.000 1.085 102 I HN 0.047 nan 8.210 nan 0.000 0.427 103 L N -0.840 120.340 121.223 -0.072 0.000 2.513 103 L HA -0.010 4.328 4.340 -0.002 0.000 0.222 103 L C 2.170 179.027 176.870 -0.022 0.000 1.096 103 L CA -0.184 54.614 54.840 -0.072 0.000 0.857 103 L CB -0.175 41.898 42.059 0.023 0.000 1.026 103 L HN 0.186 nan 8.230 nan 0.000 0.469 104 L N 1.393 122.572 121.223 -0.072 0.000 2.079 104 L HA -0.100 4.239 4.340 -0.002 0.000 0.210 104 L C -0.314 176.549 176.870 -0.011 0.000 1.081 104 L CA 2.120 56.945 54.840 -0.025 0.000 0.752 104 L CB -1.714 40.217 42.059 -0.214 0.000 0.896 104 L HN 0.136 nan 8.230 nan 0.000 0.433 105 P HA -0.018 nan 4.420 nan 0.000 0.230 105 P C 1.537 178.638 177.300 -0.331 0.000 1.158 105 P CA 0.739 63.729 63.100 -0.183 0.000 0.769 105 P CB 0.063 31.655 31.700 -0.180 0.000 0.807 106 S N -1.549 113.852 115.700 -0.498 0.000 2.603 106 S HA 0.068 4.537 4.470 -0.002 0.000 0.229 106 S C 0.505 174.630 174.600 -0.791 0.000 0.972 106 S CA 0.675 58.460 58.200 -0.692 0.000 0.935 106 S CB -0.711 61.984 63.200 -0.841 0.000 0.769 106 S HN 0.172 nan 8.310 nan 0.000 0.536 107 F N 1.099 121.052 119.950 0.006 0.000 2.775 107 F HA 0.284 4.810 4.527 -0.002 0.000 0.313 107 F C 1.141 176.973 175.800 0.053 0.000 1.121 107 F CA -0.726 57.342 58.000 0.114 0.000 1.206 107 F CB -0.154 38.916 39.000 0.117 0.000 1.052 107 F HN 0.016 nan 8.300 nan 0.000 0.524 108 S N -0.357 115.377 115.700 0.057 0.000 2.617 108 S HA 0.070 4.539 4.470 -0.002 0.000 0.259 108 S C 1.413 176.014 174.600 0.003 0.000 1.301 108 S CA -0.523 57.691 58.200 0.024 0.000 0.984 108 S CB 0.847 64.023 63.200 -0.040 0.000 0.954 108 S HN 0.202 nan 8.310 nan 0.000 0.572 109 Q N 0.399 120.197 119.800 -0.003 0.000 2.084 109 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 109 Q C 2.292 178.205 176.000 -0.146 0.000 0.978 109 Q CA 2.061 57.850 55.803 -0.023 0.000 0.844 109 Q CB -0.665 28.073 28.738 -0.001 0.000 0.898 109 Q HN 0.957 nan 8.270 nan 0.000 0.426 110 Q N -0.184 119.525 119.800 -0.151 0.000 2.119 110 Q HA -0.107 4.231 4.340 -0.002 0.000 0.201 110 Q C 1.908 177.737 176.000 -0.285 0.000 0.972 110 Q CA 1.342 57.021 55.803 -0.207 0.000 0.847 110 Q CB -0.040 28.608 28.738 -0.150 0.000 0.903 110 Q HN 0.329 nan 8.270 nan 0.000 0.433 111 A N 0.643 123.287 122.820 -0.294 0.000 1.933 111 A HA -0.175 4.143 4.320 -0.002 0.000 0.218 111 A C 2.032 179.193 177.584 -0.705 0.000 1.175 111 A CA 1.445 53.172 52.037 -0.516 0.000 0.628 111 A CB -0.417 18.311 19.000 -0.453 0.000 0.814 111 A HN 0.406 nan 8.150 nan 0.000 0.444 112 M N -0.272 119.134 119.600 -0.323 0.000 2.132 112 M HA -0.092 4.387 4.480 -0.002 0.000 0.263 112 M C 1.922 178.080 176.300 -0.237 0.000 1.065 112 M CA 1.553 56.804 55.300 -0.080 0.000 1.122 112 M CB -1.159 31.489 32.600 0.080 0.000 1.365 112 M HN 0.406 nan 8.290 nan 0.000 0.411 113 K N -0.328 119.757 120.400 -0.525 0.000 2.103 113 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 113 K C 1.990 178.419 176.600 -0.285 0.000 1.048 113 K CA 1.410 57.302 56.287 -0.659 0.000 0.930 113 K CB -0.561 31.512 32.500 -0.712 0.000 0.716 113 K HN 0.482 nan 8.250 nan 0.000 0.444 114 G N -0.417 108.193 108.800 -0.317 0.000 2.534 114 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.217 114 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.217 114 G C 0.866 175.711 174.900 -0.092 0.000 1.128 114 G CA 0.446 45.409 45.100 -0.228 0.000 0.784 114 G HN 0.215 nan 8.290 nan 0.000 0.542 115 Y N -0.858 119.461 120.300 0.031 0.000 2.517 115 Y HA 0.136 4.684 4.550 -0.003 0.000 0.281 115 Y C 2.304 178.264 175.900 0.100 0.000 1.125 115 Y CA -0.188 57.959 58.100 0.079 0.000 1.283 115 Y CB -0.656 37.872 38.460 0.113 0.000 1.042 115 Y HN 0.423 nan 8.280 nan 0.000 0.547 116 H N 0.233 119.418 119.070 0.191 0.000 2.319 116 H HA -0.149 4.406 4.556 -0.002 0.000 0.299 116 H C 2.262 177.696 175.328 0.176 0.000 1.092 116 H CA 1.834 58.025 56.048 0.239 0.000 1.302 116 H CB -0.030 29.921 29.762 0.314 0.000 1.373 116 H HN 0.201 nan 8.280 nan 0.000 0.497 117 A N 0.410 123.338 122.820 0.179 0.000 1.940 117 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 117 A C 2.472 180.080 177.584 0.040 0.000 1.176 117 A CA 1.972 54.065 52.037 0.092 0.000 0.631 117 A CB -0.673 18.392 19.000 0.108 0.000 0.814 117 A HN 0.564 nan 8.150 nan 0.000 0.446 118 M N -1.360 118.287 119.600 0.078 0.000 2.254 118 M HA -0.044 4.435 4.480 -0.002 0.000 0.265 118 M C 2.307 178.638 176.300 0.052 0.000 1.066 118 M CA 1.196 56.545 55.300 0.081 0.000 1.123 118 M CB -0.353 32.325 32.600 0.130 0.000 1.388 118 M HN 0.419 nan 8.290 nan 0.000 0.425 119 M N -0.550 119.061 119.600 0.019 0.000 2.108 119 M HA -0.189 4.290 4.480 -0.002 0.000 0.261 119 M C 2.127 178.383 176.300 -0.073 0.000 1.066 119 M CA 1.291 56.572 55.300 -0.033 0.000 1.107 119 M CB -0.602 31.950 32.600 -0.079 0.000 1.356 119 M HN 0.115 nan 8.290 nan 0.000 0.406 120 V N 0.621 120.450 119.914 -0.142 0.000 2.407 120 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 120 V C 2.205 178.269 176.094 -0.050 0.000 1.055 120 V CA 2.035 64.266 62.300 -0.116 0.000 1.049 120 V CB -0.814 30.938 31.823 -0.118 0.000 0.662 120 V HN 0.536 nan 8.190 nan 0.000 0.455 121 D N 0.361 120.751 120.400 -0.017 0.000 2.106 121 D HA -0.196 4.442 4.640 -0.002 0.000 0.191 121 D C 2.038 178.343 176.300 0.008 0.000 0.997 121 D CA 1.687 55.692 54.000 0.007 0.000 0.834 121 D CB 0.037 40.860 40.800 0.038 0.000 0.956 121 D HN 0.325 nan 8.370 nan 0.000 0.448 122 I N 1.309 121.901 120.570 0.037 0.000 2.353 122 I HA -0.119 4.049 4.170 -0.002 0.000 0.248 122 I C 2.742 178.850 176.117 -0.015 0.000 1.119 122 I CA 0.715 62.061 61.300 0.077 0.000 1.417 122 I CB -1.649 36.444 38.000 0.155 0.000 1.078 122 I HN -0.031 nan 8.210 nan 0.000 0.421 123 A N 0.915 123.708 122.820 -0.045 0.000 1.908 123 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 123 A C 2.569 180.044 177.584 -0.183 0.000 1.181 123 A CA 1.752 53.727 52.037 -0.104 0.000 0.627 123 A CB -0.990 17.967 19.000 -0.071 0.000 0.818 123 A HN 0.232 nan 8.150 nan 0.000 0.445 124 V N 0.102 119.928 119.914 -0.146 0.000 2.332 124 V HA -0.338 3.781 4.120 -0.002 0.000 0.248 124 V C 2.657 178.594 176.094 -0.262 0.000 1.055 124 V CA 2.305 64.501 62.300 -0.173 0.000 1.038 124 V CB -0.882 30.876 31.823 -0.109 0.000 0.651 124 V HN 0.653 nan 8.190 nan 0.000 0.450 125 Q N -0.842 118.780 119.800 -0.295 0.000 2.084 125 Q HA -0.235 4.104 4.340 -0.002 0.000 0.202 125 Q C 2.287 177.747 176.000 -0.900 0.000 0.978 125 Q CA 1.818 57.334 55.803 -0.479 0.000 0.844 125 Q CB -0.316 28.200 28.738 -0.370 0.000 0.898 125 Q HN 0.571 nan 8.270 nan 0.000 0.426 126 L N 0.130 120.762 121.223 -0.985 0.000 2.056 126 L HA -0.139 4.199 4.340 -0.002 0.000 0.207 126 L C 2.119 178.485 176.870 -0.839 0.000 1.078 126 L CA 1.352 55.504 54.840 -1.146 0.000 0.749 126 L CB -0.389 41.216 42.059 -0.756 0.000 0.901 126 L HN -0.046 nan 8.230 nan 0.000 0.433 127 V N -0.208 119.414 119.914 -0.487 0.000 2.343 127 V HA -0.272 3.846 4.120 -0.002 0.000 0.247 127 V C 2.701 178.741 176.094 -0.090 0.000 1.051 127 V CA 1.779 63.976 62.300 -0.172 0.000 1.036 127 V CB -0.720 30.988 31.823 -0.193 0.000 0.654 127 V HN 0.539 nan 8.190 nan 0.000 0.451 128 Q N 0.047 119.719 119.800 -0.213 0.000 2.084 128 Q HA -0.248 4.090 4.340 -0.002 0.000 0.202 128 Q C 2.291 178.227 176.000 -0.107 0.000 0.978 128 Q CA 1.875 57.592 55.803 -0.144 0.000 0.844 128 Q CB -0.385 28.247 28.738 -0.177 0.000 0.898 128 Q HN 0.680 nan 8.270 nan 0.000 0.426 129 K N -0.188 120.076 120.400 -0.227 0.000 2.032 129 K HA -0.175 4.143 4.320 -0.002 0.000 0.209 129 K C 1.807 178.480 176.600 0.122 0.000 1.048 129 K CA 1.450 57.667 56.287 -0.116 0.000 0.927 129 K CB -0.099 32.276 32.500 -0.209 0.000 0.712 129 K HN 0.143 nan 8.250 nan 0.000 0.441 130 W N 1.855 123.087 121.300 -0.113 0.000 2.402 130 W HA -0.032 4.626 4.660 -0.003 0.000 0.286 130 W C 1.928 178.459 176.519 0.020 0.000 1.221 130 W CA 0.381 57.634 57.345 -0.153 0.000 1.257 130 W CB -0.576 28.594 29.460 -0.483 0.000 1.120 130 W HN 0.222 nan 8.180 nan 0.000 0.551 131 E N 0.076 120.515 120.200 0.398 0.000 2.204 131 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 131 E C 1.812 178.491 176.600 0.132 0.000 0.989 131 E CA 0.937 57.512 56.400 0.291 0.000 0.824 131 E CB -0.273 29.512 29.700 0.141 0.000 0.756 131 E HN 0.367 nan 8.360 nan 0.000 0.477 132 R N 0.156 120.708 120.500 0.087 0.000 2.310 132 R HA 0.184 4.523 4.340 -0.002 0.000 0.202 132 R C 0.681 176.996 176.300 0.025 0.000 0.933 132 R CA -0.179 55.943 56.100 0.037 0.000 1.054 132 R CB 0.170 30.476 30.300 0.010 0.000 0.985 132 R HN 0.034 nan 8.270 nan 0.000 0.489 133 L N 1.912 123.153 121.223 0.030 0.000 2.461 133 L HA 0.023 4.361 4.340 -0.002 0.000 0.272 133 L C 0.459 177.314 176.870 -0.025 0.000 1.197 133 L CA -0.061 54.768 54.840 -0.017 0.000 0.836 133 L CB 0.246 42.266 42.059 -0.065 0.000 1.105 133 L HN 0.165 nan 8.230 nan 0.000 0.477 134 N N 1.241 119.919 118.700 -0.038 0.000 2.424 134 N HA 0.109 4.847 4.740 -0.002 0.000 0.257 134 N C 0.811 176.294 175.510 -0.046 0.000 1.250 134 N CA 0.197 53.227 53.050 -0.033 0.000 0.946 134 N CB 1.096 39.565 38.487 -0.029 0.000 1.175 134 N HN 0.723 nan 8.380 nan 0.000 0.477 135 A N 0.705 123.503 122.820 -0.036 0.000 1.986 135 A HA -0.203 4.115 4.320 -0.002 0.000 0.220 135 A C 1.331 178.884 177.584 -0.053 0.000 1.171 135 A CA 1.856 53.867 52.037 -0.043 0.000 0.640 135 A CB -0.469 18.514 19.000 -0.028 0.000 0.811 135 A HN 0.829 nan 8.150 nan 0.000 0.451 136 D N -0.525 119.850 120.400 -0.043 0.000 2.349 136 D HA 0.011 4.649 4.640 -0.002 0.000 0.224 136 D C 0.299 176.576 176.300 -0.039 0.000 1.029 136 D CA 0.156 54.137 54.000 -0.033 0.000 0.879 136 D CB -0.035 40.755 40.800 -0.017 0.000 0.906 136 D HN 0.604 nan 8.370 nan 0.000 0.528 137 E N 0.288 120.441 120.200 -0.079 0.000 2.243 137 E HA 0.296 4.645 4.350 -0.002 0.000 0.260 137 E C 0.148 176.655 176.600 -0.155 0.000 0.985 137 E CA -0.744 55.581 56.400 -0.125 0.000 0.858 137 E CB 1.405 31.016 29.700 -0.149 0.000 1.210 137 E HN 0.341 nan 8.360 nan 0.000 0.411 138 H N -0.965 117.984 119.070 -0.201 0.000 2.931 138 H HA 0.555 5.110 4.556 -0.002 0.000 0.331 138 H C -0.916 174.239 175.328 -0.289 0.000 1.273 138 H CA -1.013 54.851 56.048 -0.306 0.000 1.171 138 H CB 0.747 30.340 29.762 -0.280 0.000 1.898 138 H HN 0.308 nan 8.280 nan 0.000 0.562 139 I N 0.964 121.406 120.570 -0.214 0.000 2.404 139 I HA 0.145 4.314 4.170 -0.002 0.000 0.293 139 I C -0.174 175.864 176.117 -0.132 0.000 0.992 139 I CA -0.484 60.612 61.300 -0.339 0.000 1.149 139 I CB 1.968 39.505 38.000 -0.773 0.000 1.315 139 I HN 0.452 nan 8.210 nan 0.000 0.446 140 E N 4.919 125.071 120.200 -0.080 0.000 2.001 140 E HA 0.147 4.495 4.350 -0.002 0.000 0.279 140 E C 0.631 177.180 176.600 -0.086 0.000 1.045 140 E CA -0.277 56.091 56.400 -0.054 0.000 0.833 140 E CB 1.493 31.190 29.700 -0.005 0.000 1.077 140 E HN 0.459 nan 8.360 nan 0.000 0.397 141 V N 5.682 125.454 119.914 -0.237 0.000 2.237 141 V HA -0.167 3.952 4.120 -0.002 0.000 0.245 141 V C -0.987 175.096 176.094 -0.017 0.000 1.046 141 V CA 1.622 63.809 62.300 -0.188 0.000 1.007 141 V CB -1.017 30.491 31.823 -0.524 0.000 0.638 141 V HN 0.591 nan 8.190 nan 0.000 0.445 142 P HA -0.100 nan 4.420 nan 0.000 0.219 142 P C 1.358 178.667 177.300 0.015 0.000 1.150 142 P CA 1.209 64.305 63.100 -0.007 0.000 0.814 142 P CB 0.059 31.730 31.700 -0.049 0.000 0.787 143 E N 0.047 120.252 120.200 0.009 0.000 2.058 143 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 143 E C 1.811 178.433 176.600 0.036 0.000 0.997 143 E CA 1.354 57.764 56.400 0.016 0.000 0.801 143 E CB -0.848 28.860 29.700 0.012 0.000 0.746 143 E HN 0.212 nan 8.360 nan 0.000 0.450 144 D N -0.673 119.794 120.400 0.112 0.000 2.183 144 D HA -0.077 4.562 4.640 -0.002 0.000 0.203 144 D C 1.684 178.077 176.300 0.155 0.000 0.969 144 D CA 0.727 54.847 54.000 0.201 0.000 0.842 144 D CB -0.004 41.074 40.800 0.462 0.000 0.957 144 D HN 0.100 nan 8.370 nan 0.000 0.484 145 M N 0.184 119.870 119.600 0.143 0.000 2.175 145 M HA -0.074 4.405 4.480 -0.002 0.000 0.264 145 M C 2.087 178.444 176.300 0.095 0.000 1.063 145 M CA 1.064 56.440 55.300 0.126 0.000 1.119 145 M CB -1.234 31.438 32.600 0.120 0.000 1.377 145 M HN -0.077 nan 8.290 nan 0.000 0.415 146 T N 0.203 114.796 114.554 0.065 0.000 2.777 146 T HA -0.078 4.271 4.350 -0.002 0.000 0.266 146 T C 1.983 176.640 174.700 -0.070 0.000 1.040 146 T CA 0.996 63.136 62.100 0.066 0.000 1.141 146 T CB -0.083 68.822 68.868 0.062 0.000 0.868 146 T HN 0.358 nan 8.240 nan 0.000 0.444 147 R N 0.397 120.787 120.500 -0.183 0.000 2.096 147 R HA -0.103 4.236 4.340 -0.002 0.000 0.240 147 R C 2.439 178.514 176.300 -0.374 0.000 1.139 147 R CA 1.439 57.264 56.100 -0.458 0.000 0.952 147 R CB -0.690 29.053 30.300 -0.928 0.000 0.854 147 R HN 0.310 nan 8.270 nan 0.000 0.436 148 L N 0.642 121.812 121.223 -0.088 0.000 2.005 148 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 148 L C 2.572 179.511 176.870 0.114 0.000 1.072 148 L CA 2.239 57.172 54.840 0.155 0.000 0.744 148 L CB -0.528 41.660 42.059 0.215 0.000 0.895 148 L HN 0.308 nan 8.230 nan 0.000 0.433 149 T N -2.386 112.240 114.554 0.120 0.000 2.857 149 T HA -0.181 4.167 4.350 -0.002 0.000 0.266 149 T C 1.874 176.667 174.700 0.155 0.000 1.048 149 T CA 1.189 63.408 62.100 0.199 0.000 1.139 149 T CB -0.691 68.339 68.868 0.270 0.000 0.874 149 T HN 0.280 nan 8.240 nan 0.000 0.455 150 L N 1.838 123.003 121.223 -0.096 0.000 2.017 150 L HA 0.002 4.341 4.340 -0.002 0.000 0.208 150 L C 1.878 178.663 176.870 -0.143 0.000 1.073 150 L CA 2.009 56.583 54.840 -0.443 0.000 0.745 150 L CB -0.837 40.687 42.059 -0.892 0.000 0.894 150 L HN 0.078 nan 8.230 nan 0.000 0.432 151 D N -1.268 119.124 120.400 -0.013 0.000 2.178 151 D HA -0.139 4.499 4.640 -0.002 0.000 0.202 151 D C 2.092 178.538 176.300 0.244 0.000 0.974 151 D CA 1.584 55.701 54.000 0.195 0.000 0.841 151 D CB -0.134 40.762 40.800 0.161 0.000 0.953 151 D HN 0.366 nan 8.370 nan 0.000 0.478 152 T N 0.489 115.173 114.554 0.215 0.000 2.777 152 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 152 T C 1.918 176.830 174.700 0.354 0.000 1.040 152 T CA 0.447 62.698 62.100 0.252 0.000 1.141 152 T CB -0.174 68.830 68.868 0.226 0.000 0.868 152 T HN 0.071 nan 8.240 nan 0.000 0.444 153 I N 1.592 122.388 120.570 0.375 0.000 2.315 153 I HA 0.051 4.219 4.170 -0.002 0.000 0.248 153 I C 2.428 178.807 176.117 0.436 0.000 1.117 153 I CA 1.046 62.568 61.300 0.370 0.000 1.404 153 I CB -0.875 37.318 38.000 0.322 0.000 1.071 153 I HN 0.235 nan 8.210 nan 0.000 0.419 154 G N 0.441 109.539 108.800 0.496 0.000 2.440 154 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.218 154 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.218 154 G C 1.598 176.746 174.900 0.414 0.000 1.154 154 G CA 1.176 46.637 45.100 0.600 0.000 0.767 154 G HN 0.423 nan 8.290 nan 0.000 0.552 155 L N 0.281 121.683 121.223 0.298 0.000 2.068 155 L HA 0.118 4.457 4.340 -0.002 0.000 0.204 155 L C 2.806 179.777 176.870 0.168 0.000 1.076 155 L CA 1.403 56.363 54.840 0.199 0.000 0.753 155 L CB -0.723 41.432 42.059 0.161 0.000 0.910 155 L HN 0.250 nan 8.230 nan 0.000 0.439 156 C N -0.142 119.263 119.300 0.175 0.000 2.440 156 C HA 0.029 4.488 4.460 -0.002 0.000 0.278 156 C C 2.661 177.622 174.990 -0.048 0.000 1.295 156 C CA 0.678 59.769 59.018 0.122 0.000 1.738 156 C CB -1.771 26.036 27.740 0.111 0.000 1.987 156 C HN 0.738 nan 8.230 nan 0.000 0.492 157 G N -1.357 107.345 108.800 -0.163 0.000 2.459 157 G HA2 0.066 4.024 3.960 -0.002 0.000 0.213 157 G HA3 0.066 4.024 3.960 -0.002 0.000 0.213 157 G C 0.976 175.321 174.900 -0.925 0.000 1.155 157 G CA 0.581 45.285 45.100 -0.659 0.000 0.811 157 G HN 0.523 nan 8.290 nan 0.000 0.534 158 F N -1.074 118.902 119.950 0.044 0.000 2.856 158 F HA 0.345 4.871 4.527 -0.002 0.000 0.338 158 F C 0.835 176.672 175.800 0.062 0.000 1.100 158 F CA -0.877 57.144 58.000 0.034 0.000 1.150 158 F CB 0.122 39.127 39.000 0.008 0.000 1.101 158 F HN 0.010 nan 8.300 nan 0.000 0.548 159 N N 1.200 120.007 118.700 0.179 0.000 2.716 159 N HA -0.313 4.426 4.740 -0.002 0.000 0.250 159 N C -1.083 174.515 175.510 0.146 0.000 1.033 159 N CA 0.530 53.658 53.050 0.131 0.000 0.727 159 N CB -1.442 37.095 38.487 0.083 0.000 0.950 159 N HN 0.507 nan 8.380 nan 0.000 0.541 160 Y N 0.068 120.375 120.300 0.011 0.000 2.376 160 Y HA 0.542 5.091 4.550 -0.002 0.000 0.340 160 Y C -0.033 175.757 175.900 -0.183 0.000 0.965 160 Y CA -1.024 56.997 58.100 -0.132 0.000 1.078 160 Y CB 1.051 39.358 38.460 -0.255 0.000 1.193 160 Y HN 0.016 nan 8.280 nan 0.000 0.452 161 R N 5.976 126.005 120.500 -0.785 0.000 2.215 161 R HA 0.206 4.544 4.340 -0.002 0.000 0.336 161 R C -0.103 175.830 176.300 -0.612 0.000 0.996 161 R CA -0.305 55.520 56.100 -0.458 0.000 0.847 161 R CB 0.452 30.591 30.300 -0.268 0.000 1.127 161 R HN 0.795 nan 8.270 nan 0.000 0.465 162 F N 1.329 121.197 119.950 -0.137 0.000 2.325 162 F HA -0.079 4.447 4.527 -0.002 0.000 0.299 162 F C 0.901 176.751 175.800 0.084 0.000 1.090 162 F CA 0.444 58.426 58.000 -0.030 0.000 1.392 162 F CB 0.039 38.944 39.000 -0.158 0.000 1.053 162 F HN 0.536 nan 8.300 nan 0.000 0.521 163 N N 0.212 119.047 118.700 0.225 0.000 2.725 163 N HA -0.198 4.540 4.740 -0.002 0.000 0.251 163 N C 0.979 176.681 175.510 0.320 0.000 1.031 163 N CA 0.842 54.074 53.050 0.304 0.000 0.720 163 N CB -1.362 37.218 38.487 0.155 0.000 0.930 163 N HN 0.148 nan 8.380 nan 0.000 0.543 164 S N -1.047 114.752 115.700 0.165 0.000 2.447 164 S HA 0.024 4.493 4.470 -0.002 0.000 0.233 164 S C 1.293 175.794 174.600 -0.166 0.000 1.006 164 S CA 0.439 58.632 58.200 -0.012 0.000 0.957 164 S CB -0.047 63.004 63.200 -0.249 0.000 0.773 164 S HN 0.423 nan 8.310 nan 0.000 0.507 165 F N -0.064 119.917 119.950 0.050 0.000 2.748 165 F HA 0.163 4.688 4.527 -0.003 0.000 0.299 165 F C 0.916 176.560 175.800 -0.259 0.000 1.154 165 F CA 0.064 57.990 58.000 -0.123 0.000 1.446 165 F CB -0.450 38.416 39.000 -0.224 0.000 1.112 165 F HN 0.239 nan 8.300 nan 0.000 0.584 166 Y N -0.287 120.100 120.300 0.145 0.000 2.461 166 Y HA 0.250 4.798 4.550 -0.002 0.000 0.277 166 Y C 0.415 176.348 175.900 0.055 0.000 1.182 166 Y CA -0.119 58.036 58.100 0.093 0.000 1.276 166 Y CB -0.072 38.429 38.460 0.068 0.000 1.087 166 Y HN -0.231 nan 8.280 nan 0.000 0.519 167 R N 0.488 121.057 120.500 0.116 0.000 2.575 167 R HA 0.165 4.504 4.340 -0.002 0.000 0.293 167 R C -0.152 176.170 176.300 0.036 0.000 0.983 167 R CA -0.391 55.751 56.100 0.070 0.000 0.887 167 R CB 1.159 31.491 30.300 0.053 0.000 1.184 167 R HN 0.129 nan 8.270 nan 0.000 0.445 168 D N 0.844 121.260 120.400 0.027 0.000 2.354 168 D HA -0.034 4.604 4.640 -0.002 0.000 0.209 168 D C -0.018 176.285 176.300 0.005 0.000 1.015 168 D CA 0.406 54.415 54.000 0.015 0.000 0.867 168 D CB 0.656 41.463 40.800 0.011 0.000 0.933 168 D HN 0.228 nan 8.370 nan 0.000 0.520 169 Q N 0.889 120.691 119.800 0.002 0.000 2.204 169 Q HA 0.417 4.756 4.340 -0.002 0.000 0.254 169 Q C -2.387 173.613 176.000 -0.001 0.000 0.981 169 Q CA -1.811 53.991 55.803 -0.003 0.000 0.897 169 Q CB 1.335 30.069 28.738 -0.007 0.000 1.273 169 Q HN 0.030 nan 8.270 nan 0.000 0.464 170 P HA -0.021 nan 4.420 nan 0.000 0.269 170 P C -0.311 177.016 177.300 0.045 0.000 1.215 170 P CA 0.017 63.127 63.100 0.017 0.000 0.780 170 P CB 0.345 32.052 31.700 0.011 0.000 0.898 171 H N 4.044 123.102 119.070 -0.020 0.000 2.871 171 H HA 0.005 4.560 4.556 -0.002 0.000 0.355 171 H C -1.442 173.913 175.328 0.045 0.000 1.092 171 H CA -1.031 55.034 56.048 0.028 0.000 1.420 171 H CB 0.496 30.274 29.762 0.028 0.000 1.400 171 H HN 0.234 nan 8.280 nan 0.000 0.604 172 P HA -0.164 nan 4.420 nan 0.000 0.219 172 P C 1.468 178.898 177.300 0.216 0.000 1.146 172 P CA 0.999 64.149 63.100 0.083 0.000 0.808 172 P CB -0.204 31.497 31.700 0.001 0.000 0.779 173 F N 0.155 120.327 119.950 0.370 0.000 2.171 173 F HA -0.160 4.365 4.527 -0.003 0.000 0.300 173 F C 1.941 177.739 175.800 -0.004 0.000 1.090 173 F CA 1.265 59.340 58.000 0.125 0.000 1.293 173 F CB -0.428 38.595 39.000 0.039 0.000 1.013 173 F HN -0.252 nan 8.300 nan 0.000 0.486 174 I N -0.054 120.584 120.570 0.113 0.000 2.202 174 I HA -0.234 3.935 4.170 -0.002 0.000 0.242 174 I C 2.348 178.415 176.117 -0.082 0.000 1.091 174 I CA 1.515 62.810 61.300 -0.008 0.000 1.368 174 I CB -1.724 36.295 38.000 0.032 0.000 1.058 174 I HN 0.132 nan 8.210 nan 0.000 0.410 175 T N 0.844 115.373 114.554 -0.042 0.000 2.665 175 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 175 T C 2.159 176.780 174.700 -0.131 0.000 1.035 175 T CA 2.073 64.133 62.100 -0.066 0.000 1.151 175 T CB -0.145 68.700 68.868 -0.039 0.000 0.862 175 T HN 0.265 nan 8.240 nan 0.000 0.438 176 S N 0.751 116.337 115.700 -0.192 0.000 2.383 176 S HA 0.040 4.509 4.470 -0.002 0.000 0.227 176 S C 2.007 176.368 174.600 -0.399 0.000 1.026 176 S CA 0.916 58.950 58.200 -0.276 0.000 0.981 176 S CB -0.340 62.678 63.200 -0.303 0.000 0.818 176 S HN 0.446 nan 8.310 nan 0.000 0.472 177 M N 1.297 120.591 119.600 -0.511 0.000 2.086 177 M HA -0.112 4.366 4.480 -0.002 0.000 0.261 177 M C 1.902 178.033 176.300 -0.282 0.000 1.067 177 M CA 1.588 56.578 55.300 -0.516 0.000 1.116 177 M CB -0.335 31.959 32.600 -0.509 0.000 1.348 177 M HN 0.163 nan 8.290 nan 0.000 0.407 178 V N 0.430 120.238 119.914 -0.177 0.000 2.343 178 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 178 V C 2.468 178.514 176.094 -0.079 0.000 1.051 178 V CA 2.167 64.411 62.300 -0.093 0.000 1.036 178 V CB -0.858 30.930 31.823 -0.058 0.000 0.654 178 V HN 0.541 nan 8.190 nan 0.000 0.451 179 R N -0.079 120.360 120.500 -0.101 0.000 2.096 179 R HA -0.128 4.210 4.340 -0.002 0.000 0.235 179 R C 2.270 178.559 176.300 -0.019 0.000 1.127 179 R CA 1.532 57.597 56.100 -0.058 0.000 0.968 179 R CB -0.418 29.843 30.300 -0.065 0.000 0.861 179 R HN 0.510 nan 8.270 nan 0.000 0.440 180 A N 0.593 123.337 122.820 -0.127 0.000 1.898 180 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 180 A C 2.100 179.793 177.584 0.182 0.000 1.181 180 A CA 1.089 53.089 52.037 -0.063 0.000 0.620 180 A CB -0.434 18.086 19.000 -0.800 0.000 0.819 180 A HN 0.314 nan 8.150 nan 0.000 0.442 181 L N -0.877 120.383 121.223 0.061 0.000 2.072 181 L HA -0.145 4.194 4.340 -0.002 0.000 0.205 181 L C 2.347 179.278 176.870 0.101 0.000 1.079 181 L CA 1.538 56.466 54.840 0.148 0.000 0.752 181 L CB -0.546 41.558 42.059 0.074 0.000 0.906 181 L HN 0.352 nan 8.230 nan 0.000 0.436 182 D N 0.128 120.557 120.400 0.049 0.000 2.144 182 D HA -0.248 4.390 4.640 -0.002 0.000 0.199 182 D C 2.045 178.352 176.300 0.013 0.000 0.984 182 D CA 1.150 55.164 54.000 0.023 0.000 0.834 182 D CB 0.217 41.019 40.800 0.003 0.000 0.955 182 D HN 0.235 nan 8.370 nan 0.000 0.465 183 E N 0.097 120.316 120.200 0.033 0.000 2.072 183 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 183 E C 1.857 178.364 176.600 -0.155 0.000 0.985 183 E CA 1.485 57.846 56.400 -0.064 0.000 0.801 183 E CB -0.553 29.128 29.700 -0.031 0.000 0.750 183 E HN 0.215 nan 8.360 nan 0.000 0.452 184 A N 0.829 123.645 122.820 -0.007 0.000 1.908 184 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 184 A C 2.379 180.003 177.584 0.067 0.000 1.181 184 A CA 1.903 53.960 52.037 0.032 0.000 0.627 184 A CB -0.707 18.452 19.000 0.265 0.000 0.818 184 A HN 0.500 nan 8.150 nan 0.000 0.445 185 M N -0.512 119.119 119.600 0.051 0.000 2.132 185 M HA -0.133 4.346 4.480 -0.002 0.000 0.263 185 M C 2.053 178.353 176.300 0.000 0.000 1.065 185 M CA 1.907 57.233 55.300 0.044 0.000 1.122 185 M CB -0.315 32.301 32.600 0.028 0.000 1.365 185 M HN 0.617 nan 8.290 nan 0.000 0.411 186 N N 0.231 118.900 118.700 -0.052 0.000 2.244 186 N HA -0.193 4.545 4.740 -0.002 0.000 0.183 186 N C 1.595 177.010 175.510 -0.159 0.000 1.016 186 N CA 1.008 54.006 53.050 -0.087 0.000 0.866 186 N CB 0.010 38.444 38.487 -0.089 0.000 0.980 186 N HN 0.392 nan 8.380 nan 0.000 0.430 187 K N 0.738 120.984 120.400 -0.257 0.000 2.283 187 K HA 0.006 4.325 4.320 -0.002 0.000 0.202 187 K C 2.025 178.546 176.600 -0.132 0.000 1.048 187 K CA 0.317 56.344 56.287 -0.432 0.000 0.948 187 K CB 0.086 31.974 32.500 -1.020 0.000 0.742 187 K HN 0.215 nan 8.250 nan 0.000 0.458 188 L N 0.876 122.143 121.223 0.073 0.000 2.131 188 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 188 L C 2.468 179.387 176.870 0.081 0.000 1.092 188 L CA 1.377 56.322 54.840 0.174 0.000 0.759 188 L CB -0.388 41.742 42.059 0.118 0.000 0.903 188 L HN 0.369 nan 8.230 nan 0.000 0.435 189 Q N 0.239 120.043 119.800 0.007 0.000 2.392 189 Q HA 0.013 4.351 4.340 -0.002 0.000 0.203 189 Q C 0.518 176.502 176.000 -0.027 0.000 0.917 189 Q CA -0.003 55.800 55.803 -0.000 0.000 0.939 189 Q CB 0.128 28.857 28.738 -0.015 0.000 1.063 189 Q HN 0.376 nan 8.270 nan 0.000 0.516 190 R N 0.940 121.388 120.500 -0.086 0.000 2.288 190 R HA 0.292 4.631 4.340 -0.002 0.000 0.330 190 R C 0.741 177.015 176.300 -0.042 0.000 1.069 190 R CA 0.339 56.363 56.100 -0.127 0.000 0.941 190 R CB 0.882 30.938 30.300 -0.408 0.000 0.998 190 R HN 0.277 nan 8.270 nan 0.000 0.452 191 A N 3.907 126.732 122.820 0.008 0.000 1.933 191 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 191 A C 0.617 178.223 177.584 0.036 0.000 1.175 191 A CA 1.131 53.185 52.037 0.028 0.000 0.628 191 A CB 0.097 19.117 19.000 0.034 0.000 0.814 191 A HN 0.647 nan 8.150 nan 0.000 0.444 192 N N -0.981 117.753 118.700 0.058 0.000 2.750 192 N HA 0.248 4.986 4.740 -0.002 0.000 0.253 192 N C -2.573 172.997 175.510 0.100 0.000 1.408 192 N CA -1.036 52.063 53.050 0.082 0.000 0.780 192 N CB 1.239 39.789 38.487 0.106 0.000 1.191 192 N HN 0.043 nan 8.380 nan 0.000 0.511 193 P HA -0.054 nan 4.420 nan 0.000 0.221 193 P C 0.350 177.649 177.300 -0.002 0.000 1.145 193 P CA 1.243 64.256 63.100 -0.145 0.000 0.795 193 P CB 0.474 32.101 31.700 -0.122 0.000 0.775 194 D N -1.556 118.886 120.400 0.070 0.000 2.368 194 D HA 0.004 4.643 4.640 -0.002 0.000 0.218 194 D C 0.273 176.644 176.300 0.118 0.000 1.112 194 D CA 0.040 54.091 54.000 0.084 0.000 0.834 194 D CB -0.391 40.439 40.800 0.049 0.000 0.953 194 D HN 0.155 nan 8.370 nan 0.000 0.505 195 D N 1.311 121.823 120.400 0.186 0.000 2.525 195 D HA -0.048 4.590 4.640 -0.002 0.000 0.235 195 D C -1.580 174.753 176.300 0.055 0.000 1.137 195 D CA -1.157 52.904 54.000 0.103 0.000 0.868 195 D CB 1.858 42.703 40.800 0.076 0.000 1.180 195 D HN -0.058 nan 8.370 nan 0.000 0.465 196 P HA -0.022 nan 4.420 nan 0.000 0.225 196 P C 0.761 178.005 177.300 -0.094 0.000 1.148 196 P CA 0.898 63.983 63.100 -0.025 0.000 0.779 196 P CB 0.113 31.797 31.700 -0.026 0.000 0.780 197 A N -1.636 121.049 122.820 -0.225 0.000 2.186 197 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 197 A C 1.104 178.433 177.584 -0.424 0.000 1.159 197 A CA 1.323 53.138 52.037 -0.370 0.000 0.680 197 A CB -1.425 17.253 19.000 -0.536 0.000 0.787 197 A HN 0.214 nan 8.150 nan 0.000 0.467 198 Y N -0.723 119.556 120.300 -0.035 0.000 2.458 198 Y HA 0.107 4.656 4.550 -0.002 0.000 0.256 198 Y C 1.385 177.261 175.900 -0.040 0.000 1.159 198 Y CA -0.594 57.476 58.100 -0.049 0.000 1.261 198 Y CB -0.004 38.413 38.460 -0.072 0.000 1.119 198 Y HN 0.219 nan 8.280 nan 0.000 0.524 199 D N 0.633 121.074 120.400 0.069 0.000 2.158 199 D HA -0.192 4.447 4.640 -0.002 0.000 0.197 199 D C 2.023 178.350 176.300 0.045 0.000 0.995 199 D CA 1.357 55.386 54.000 0.048 0.000 0.846 199 D CB 0.166 40.978 40.800 0.020 0.000 0.941 199 D HN 0.220 nan 8.370 nan 0.000 0.456 200 E N 0.688 120.908 120.200 0.033 0.000 2.072 200 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 200 E C 1.671 178.300 176.600 0.049 0.000 0.985 200 E CA 0.705 57.124 56.400 0.032 0.000 0.801 200 E CB -0.434 29.276 29.700 0.016 0.000 0.750 200 E HN 0.376 nan 8.360 nan 0.000 0.452 201 N N 0.203 118.942 118.700 0.064 0.000 2.149 201 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 201 N C 1.756 177.301 175.510 0.059 0.000 1.019 201 N CA 1.358 54.440 53.050 0.053 0.000 0.857 201 N CB 0.010 38.523 38.487 0.042 0.000 0.997 201 N HN 0.089 nan 8.380 nan 0.000 0.426 202 K N 0.547 120.981 120.400 0.056 0.000 2.057 202 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 202 K C 2.098 178.775 176.600 0.128 0.000 1.050 202 K CA 0.663 56.996 56.287 0.077 0.000 0.935 202 K CB -0.050 32.481 32.500 0.053 0.000 0.715 202 K HN 0.147 nan 8.250 nan 0.000 0.439 203 R N 1.206 121.757 120.500 0.086 0.000 2.081 203 R HA -0.203 4.135 4.340 -0.002 0.000 0.235 203 R C 2.342 178.685 176.300 0.072 0.000 1.131 203 R CA 1.766 57.908 56.100 0.070 0.000 0.960 203 R CB -0.022 30.304 30.300 0.044 0.000 0.856 203 R HN 0.086 nan 8.270 nan 0.000 0.436 204 Q N -0.187 119.659 119.800 0.077 0.000 2.119 204 Q HA -0.152 4.187 4.340 -0.002 0.000 0.201 204 Q C 1.694 177.746 176.000 0.086 0.000 0.972 204 Q CA 1.559 57.398 55.803 0.060 0.000 0.847 204 Q CB -0.448 28.322 28.738 0.053 0.000 0.903 204 Q HN 0.341 nan 8.270 nan 0.000 0.433 205 F N 0.605 120.534 119.950 -0.036 0.000 2.102 205 F HA -0.202 4.323 4.527 -0.003 0.000 0.298 205 F C 2.032 177.812 175.800 -0.033 0.000 1.105 205 F CA 1.705 59.678 58.000 -0.045 0.000 1.239 205 F CB -0.257 38.727 39.000 -0.026 0.000 0.991 205 F HN 0.135 nan 8.300 nan 0.000 0.474 206 Q N 0.362 120.215 119.800 0.089 0.000 2.135 206 Q HA -0.258 4.081 4.340 -0.002 0.000 0.204 206 Q C 2.237 178.194 176.000 -0.071 0.000 0.981 206 Q CA 1.856 57.654 55.803 -0.009 0.000 0.856 206 Q CB -0.754 28.020 28.738 0.059 0.000 0.902 206 Q HN 0.659 nan 8.270 nan 0.000 0.425 207 E N 0.463 120.633 120.200 -0.050 0.000 2.106 207 E HA -0.177 4.171 4.350 -0.002 0.000 0.192 207 E C 1.030 177.559 176.600 -0.117 0.000 0.984 207 E CA 1.004 57.367 56.400 -0.060 0.000 0.806 207 E CB 0.198 29.878 29.700 -0.034 0.000 0.750 207 E HN 0.233 nan 8.360 nan 0.000 0.458 208 D N 0.623 120.916 120.400 -0.178 0.000 2.144 208 D HA -0.126 4.512 4.640 -0.002 0.000 0.200 208 D C 2.081 178.177 176.300 -0.340 0.000 0.978 208 D CA 0.886 54.725 54.000 -0.267 0.000 0.833 208 D CB -0.132 40.474 40.800 -0.324 0.000 0.961 208 D HN 0.334 nan 8.370 nan 0.000 0.470 209 I N 0.844 121.181 120.570 -0.389 0.000 2.286 209 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 209 I C 2.439 178.470 176.117 -0.143 0.000 1.115 209 I CA 0.893 62.007 61.300 -0.310 0.000 1.392 209 I CB -0.111 37.714 38.000 -0.293 0.000 1.065 209 I HN -0.060 nan 8.210 nan 0.000 0.418 210 K N 0.986 121.320 120.400 -0.110 0.000 2.097 210 K HA -0.132 4.186 4.320 -0.002 0.000 0.205 210 K C 2.068 178.643 176.600 -0.041 0.000 1.050 210 K CA 1.122 57.376 56.287 -0.055 0.000 0.938 210 K CB 0.105 32.581 32.500 -0.039 0.000 0.718 210 K HN 0.086 nan 8.250 nan 0.000 0.442 211 V N 1.546 121.422 119.914 -0.062 0.000 2.343 211 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 211 V C 2.339 178.451 176.094 0.030 0.000 1.051 211 V CA 1.834 64.121 62.300 -0.022 0.000 1.036 211 V CB -0.338 31.454 31.823 -0.052 0.000 0.654 211 V HN 0.405 nan 8.190 nan 0.000 0.451 212 M N -0.285 119.292 119.600 -0.039 0.000 2.117 212 M HA -0.174 4.304 4.480 -0.002 0.000 0.262 212 M C 2.126 178.511 176.300 0.142 0.000 1.065 212 M CA 1.719 57.077 55.300 0.097 0.000 1.114 212 M CB -0.651 31.907 32.600 -0.071 0.000 1.361 212 M HN 0.393 nan 8.290 nan 0.000 0.408 213 N N 0.476 119.204 118.700 0.047 0.000 2.244 213 N HA -0.142 4.597 4.740 -0.002 0.000 0.183 213 N C 1.079 176.593 175.510 0.007 0.000 1.016 213 N CA 1.248 54.311 53.050 0.023 0.000 0.866 213 N CB -0.292 38.196 38.487 0.001 0.000 0.980 213 N HN 0.343 nan 8.380 nan 0.000 0.430 214 D N 1.072 121.483 120.400 0.018 0.000 2.178 214 D HA -0.106 4.533 4.640 -0.002 0.000 0.201 214 D C 2.052 178.351 176.300 -0.002 0.000 0.980 214 D CA 0.331 54.337 54.000 0.009 0.000 0.842 214 D CB -0.161 40.652 40.800 0.021 0.000 0.948 214 D HN 0.191 nan 8.370 nan 0.000 0.472 215 L N 0.344 121.585 121.223 0.031 0.000 2.072 215 L HA -0.118 4.221 4.340 -0.002 0.000 0.205 215 L C 2.194 178.940 176.870 -0.206 0.000 1.079 215 L CA 1.014 55.825 54.840 -0.048 0.000 0.752 215 L CB -0.208 41.898 42.059 0.078 0.000 0.906 215 L HN -0.164 nan 8.230 nan 0.000 0.436 216 V N 0.301 120.136 119.914 -0.132 0.000 2.324 216 V HA -0.346 3.773 4.120 -0.002 0.000 0.250 216 V C 2.249 178.246 176.094 -0.161 0.000 1.060 216 V CA 2.096 64.291 62.300 -0.174 0.000 1.042 216 V CB -0.903 30.869 31.823 -0.086 0.000 0.650 216 V HN 0.508 nan 8.190 nan 0.000 0.450 217 D N -0.078 120.260 120.400 -0.103 0.000 2.123 217 D HA -0.161 4.478 4.640 -0.002 0.000 0.196 217 D C 2.236 178.479 176.300 -0.096 0.000 0.992 217 D CA 1.246 55.198 54.000 -0.081 0.000 0.833 217 D CB -0.257 40.515 40.800 -0.047 0.000 0.954 217 D HN 0.457 nan 8.370 nan 0.000 0.455 218 K N 0.249 120.575 120.400 -0.124 0.000 2.026 218 K HA -0.072 4.247 4.320 -0.002 0.000 0.208 218 K C 2.351 178.845 176.600 -0.177 0.000 1.048 218 K CA 0.672 56.891 56.287 -0.113 0.000 0.929 218 K CB -0.123 32.325 32.500 -0.087 0.000 0.713 218 K HN 0.175 nan 8.250 nan 0.000 0.439 219 I N 1.004 121.345 120.570 -0.382 0.000 2.226 219 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 219 I C 2.263 178.311 176.117 -0.115 0.000 1.100 219 I CA 1.286 62.371 61.300 -0.359 0.000 1.374 219 I CB -0.210 37.474 38.000 -0.526 0.000 1.057 219 I HN 0.133 nan 8.210 nan 0.000 0.413 220 I N 0.556 121.065 120.570 -0.101 0.000 2.226 220 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 220 I C 2.753 178.858 176.117 -0.020 0.000 1.100 220 I CA 1.300 62.577 61.300 -0.038 0.000 1.374 220 I CB -0.415 37.560 38.000 -0.040 0.000 1.057 220 I HN 0.175 nan 8.210 nan 0.000 0.413 221 A N 0.095 122.899 122.820 -0.027 0.000 1.902 221 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 221 A C 2.129 179.719 177.584 0.009 0.000 1.181 221 A CA 2.027 54.059 52.037 -0.008 0.000 0.623 221 A CB -0.606 18.389 19.000 -0.007 0.000 0.818 221 A HN 0.425 nan 8.150 nan 0.000 0.443 222 D N -0.440 119.976 120.400 0.027 0.000 2.144 222 D HA -0.180 4.458 4.640 -0.002 0.000 0.199 222 D C 2.118 178.441 176.300 0.039 0.000 0.984 222 D CA 1.322 55.353 54.000 0.051 0.000 0.834 222 D CB -0.102 40.768 40.800 0.116 0.000 0.955 222 D HN 0.269 nan 8.370 nan 0.000 0.465 223 R N 1.553 122.075 120.500 0.038 0.000 2.075 223 R HA -0.055 4.284 4.340 -0.002 0.000 0.232 223 R C 2.199 178.509 176.300 0.016 0.000 1.126 223 R CA 1.679 57.799 56.100 0.034 0.000 0.963 223 R CB -0.658 29.665 30.300 0.040 0.000 0.858 223 R HN 0.083 nan 8.270 nan 0.000 0.435 224 K N -0.555 119.851 120.400 0.010 0.000 2.103 224 K HA -0.095 4.223 4.320 -0.002 0.000 0.207 224 K C 1.516 178.117 176.600 0.002 0.000 1.048 224 K CA 1.593 57.882 56.287 0.003 0.000 0.930 224 K CB -0.193 32.307 32.500 -0.001 0.000 0.716 224 K HN 0.269 nan 8.250 nan 0.000 0.444 225 A N 0.375 123.198 122.820 0.005 0.000 2.178 225 A HA 0.050 4.369 4.320 -0.002 0.000 0.211 225 A C 0.955 178.540 177.584 0.002 0.000 1.157 225 A CA 0.166 52.205 52.037 0.003 0.000 0.780 225 A CB -0.003 19.000 19.000 0.004 0.000 0.828 225 A HN 0.260 nan 8.150 nan 0.000 0.476 226 S N -0.364 115.339 115.700 0.005 0.000 2.533 226 S HA 0.378 4.846 4.470 -0.002 0.000 0.282 226 S C 1.331 175.930 174.600 -0.002 0.000 1.304 226 S CA 0.136 58.338 58.200 0.004 0.000 1.063 226 S CB 1.053 64.259 63.200 0.009 0.000 0.881 226 S HN 0.456 nan 8.310 nan 0.000 0.493 227 G N 2.532 111.330 108.800 -0.004 0.000 2.744 227 G HA2 0.295 4.254 3.960 -0.002 0.000 0.211 227 G HA3 0.295 4.254 3.960 -0.002 0.000 0.211 227 G C 0.515 175.410 174.900 -0.008 0.000 1.146 227 G CA 0.514 45.610 45.100 -0.007 0.000 0.787 227 G HN 0.912 nan 8.290 nan 0.000 0.534 228 E N -0.816 119.380 120.200 -0.006 0.000 2.371 228 E HA 0.642 4.990 4.350 -0.002 0.000 0.257 228 E C 0.055 176.649 176.600 -0.010 0.000 1.134 228 E CA 0.051 56.447 56.400 -0.007 0.000 0.919 228 E CB -0.207 29.491 29.700 -0.003 0.000 1.025 228 E HN 0.742 nan 8.360 nan 0.000 0.438 229 Q N 0.789 120.581 119.800 -0.013 0.000 2.372 229 Q HA 0.578 4.917 4.340 -0.002 0.000 0.259 229 Q C -0.175 175.812 176.000 -0.021 0.000 0.993 229 Q CA -0.493 55.297 55.803 -0.021 0.000 0.854 229 Q CB 0.756 29.478 28.738 -0.027 0.000 1.231 229 Q HN 0.623 nan 8.270 nan 0.000 0.462 230 S N 1.277 116.965 115.700 -0.021 0.000 2.654 230 S HA 0.629 5.098 4.470 -0.002 0.000 0.283 230 S C -0.609 173.966 174.600 -0.042 0.000 1.180 230 S CA -0.459 57.730 58.200 -0.019 0.000 1.021 230 S CB 1.343 64.542 63.200 -0.003 0.000 1.018 230 S HN 0.823 nan 8.310 nan 0.000 0.532 231 D N 1.344 121.723 120.400 -0.035 0.000 2.468 231 D HA 0.322 4.960 4.640 -0.002 0.000 0.272 231 D C -1.158 175.145 176.300 0.006 0.000 1.221 231 D CA -0.511 53.457 54.000 -0.053 0.000 0.860 231 D CB -0.030 40.732 40.800 -0.063 0.000 1.190 231 D HN 0.521 nan 8.370 nan 0.000 0.509 232 D N 0.132 120.545 120.400 0.021 0.000 2.758 232 D HA 0.145 4.784 4.640 -0.002 0.000 0.262 232 D C 1.198 177.518 176.300 0.033 0.000 1.113 232 D CA -0.771 53.263 54.000 0.056 0.000 1.114 232 D CB 0.249 41.059 40.800 0.017 0.000 1.363 232 D HN 0.084 nan 8.370 nan 0.000 0.617 233 L N -0.371 120.746 121.223 -0.177 0.000 2.012 233 L HA -0.035 4.304 4.340 -0.002 0.000 0.210 233 L C 1.999 178.698 176.870 -0.286 0.000 1.073 233 L CA 1.560 56.190 54.840 -0.349 0.000 0.748 233 L CB -0.937 40.711 42.059 -0.685 0.000 0.891 233 L HN 0.525 nan 8.230 nan 0.000 0.431 234 L N -0.907 120.097 121.223 -0.365 0.000 2.131 234 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 234 L C 2.315 179.158 176.870 -0.044 0.000 1.092 234 L CA 2.357 57.122 54.840 -0.124 0.000 0.759 234 L CB -1.097 40.968 42.059 0.011 0.000 0.903 234 L HN 0.371 nan 8.230 nan 0.000 0.435 235 T N -1.468 113.049 114.554 -0.063 0.000 2.684 235 T HA -0.225 4.124 4.350 -0.002 0.000 0.267 235 T C 1.686 176.301 174.700 -0.141 0.000 1.036 235 T CA 1.995 64.032 62.100 -0.105 0.000 1.148 235 T CB -0.471 68.297 68.868 -0.167 0.000 0.863 235 T HN 0.508 nan 8.240 nan 0.000 0.436 236 H N 0.476 119.479 119.070 -0.112 0.000 2.389 236 H HA 0.167 4.722 4.556 -0.001 0.000 0.299 236 H C 2.333 177.613 175.328 -0.081 0.000 1.081 236 H CA 1.178 57.165 56.048 -0.102 0.000 1.345 236 H CB -0.308 29.375 29.762 -0.133 0.000 1.393 236 H HN 0.240 nan 8.280 nan 0.000 0.520 237 M N -0.208 119.413 119.600 0.035 0.000 2.108 237 M HA -0.184 4.295 4.480 -0.002 0.000 0.261 237 M C 1.821 178.135 176.300 0.023 0.000 1.066 237 M CA 1.573 56.887 55.300 0.024 0.000 1.107 237 M CB -0.209 32.413 32.600 0.037 0.000 1.356 237 M HN 0.242 nan 8.290 nan 0.000 0.406 238 L N -0.875 120.351 121.223 0.005 0.000 2.179 238 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 238 L C 1.207 178.067 176.870 -0.018 0.000 1.096 238 L CA 1.176 56.015 54.840 -0.002 0.000 0.779 238 L CB -0.303 41.751 42.059 -0.008 0.000 0.922 238 L HN 0.390 nan 8.230 nan 0.000 0.443 239 N N -1.427 117.247 118.700 -0.043 0.000 2.297 239 N HA 0.089 4.828 4.740 -0.002 0.000 0.208 239 N C 0.748 176.226 175.510 -0.054 0.000 1.176 239 N CA 0.071 53.087 53.050 -0.057 0.000 0.882 239 N CB 0.558 38.987 38.487 -0.097 0.000 1.134 239 N HN 0.121 nan 8.380 nan 0.000 0.489 240 G N 0.782 109.557 108.800 -0.042 0.000 2.483 240 G HA2 0.304 4.263 3.960 -0.002 0.000 0.248 240 G HA3 0.304 4.263 3.960 -0.002 0.000 0.248 240 G C -0.526 174.374 174.900 -0.000 0.000 1.248 240 G CA -0.155 44.937 45.100 -0.015 0.000 0.838 240 G HN 0.031 nan 8.290 nan 0.000 0.566 241 K N 0.740 121.139 120.400 -0.001 0.000 2.221 241 K HA 0.195 4.514 4.320 -0.002 0.000 0.258 241 K C -0.943 175.655 176.600 -0.003 0.000 0.944 241 K CA -0.814 55.472 56.287 -0.002 0.000 0.823 241 K CB 2.079 34.575 32.500 -0.006 0.000 1.113 241 K HN 0.548 nan 8.250 nan 0.000 0.431 242 D N 3.180 123.577 120.400 -0.005 0.000 2.417 242 D HA 0.051 4.689 4.640 -0.002 0.000 0.250 242 D C -1.802 174.492 176.300 -0.011 0.000 1.166 242 D CA -1.913 52.078 54.000 -0.015 0.000 0.881 242 D CB 1.228 42.019 40.800 -0.014 0.000 1.164 242 D HN 0.133 nan 8.370 nan 0.000 0.467 243 P HA -0.096 nan 4.420 nan 0.000 0.222 243 P C 0.889 178.188 177.300 -0.002 0.000 1.147 243 P CA 0.811 63.906 63.100 -0.008 0.000 0.790 243 P CB 0.286 31.979 31.700 -0.011 0.000 0.780 244 E N -0.360 119.839 120.200 -0.002 0.000 2.014 244 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 244 E C 1.697 178.304 176.600 0.011 0.000 0.980 244 E CA 1.873 58.278 56.400 0.007 0.000 0.807 244 E CB -0.423 29.283 29.700 0.011 0.000 0.770 244 E HN 0.174 nan 8.360 nan 0.000 0.451 245 T N -2.979 111.581 114.554 0.011 0.000 3.055 245 T HA 0.159 4.508 4.350 -0.002 0.000 0.265 245 T C 1.590 176.297 174.700 0.012 0.000 1.111 245 T CA 0.786 62.896 62.100 0.015 0.000 1.118 245 T CB 0.020 68.900 68.868 0.020 0.000 0.909 245 T HN 0.452 nan 8.240 nan 0.000 0.501 246 G N 1.274 110.078 108.800 0.007 0.000 2.168 246 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.263 246 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.263 246 G C -0.213 174.690 174.900 0.005 0.000 0.977 246 G CA 0.410 45.513 45.100 0.004 0.000 0.659 246 G HN 0.689 nan 8.290 nan 0.000 0.533 247 E N 1.207 121.412 120.200 0.009 0.000 2.214 247 E HA 0.502 4.851 4.350 -0.002 0.000 0.274 247 E C -2.221 174.385 176.600 0.011 0.000 0.977 247 E CA -1.955 54.453 56.400 0.012 0.000 0.827 247 E CB 2.121 31.833 29.700 0.019 0.000 1.130 247 E HN 0.248 nan 8.360 nan 0.000 0.394 248 P HA 0.164 nan 4.420 nan 0.000 0.280 248 P C -0.428 176.887 177.300 0.025 0.000 1.272 248 P CA -0.481 62.627 63.100 0.014 0.000 0.819 248 P CB 0.966 32.671 31.700 0.008 0.000 1.122 249 L N 0.996 122.238 121.223 0.032 0.000 2.452 249 L HA 0.135 4.474 4.340 -0.002 0.000 0.267 249 L C 1.201 178.099 176.870 0.047 0.000 1.188 249 L CA -0.197 54.672 54.840 0.049 0.000 0.821 249 L CB -0.181 41.916 42.059 0.063 0.000 1.102 249 L HN 0.498 nan 8.230 nan 0.000 0.470 250 D N -0.167 120.267 120.400 0.057 0.000 2.354 250 D HA 0.020 4.658 4.640 -0.002 0.000 0.247 250 D C 0.357 176.683 176.300 0.042 0.000 1.138 250 D CA -0.522 53.507 54.000 0.047 0.000 0.958 250 D CB 0.702 41.533 40.800 0.050 0.000 1.144 250 D HN 0.360 nan 8.370 nan 0.000 0.458 251 D N -0.356 120.059 120.400 0.024 0.000 2.149 251 D HA -0.195 4.443 4.640 -0.002 0.000 0.198 251 D C 1.500 177.793 176.300 -0.012 0.000 0.990 251 D CA 1.283 55.288 54.000 0.007 0.000 0.839 251 D CB -0.089 40.709 40.800 -0.004 0.000 0.948 251 D HN 0.770 nan 8.370 nan 0.000 0.460 252 E N 0.366 120.560 120.200 -0.010 0.000 2.072 252 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 252 E C 1.929 178.495 176.600 -0.056 0.000 0.985 252 E CA 0.732 57.089 56.400 -0.071 0.000 0.801 252 E CB -0.022 29.674 29.700 -0.008 0.000 0.750 252 E HN 0.158 nan 8.360 nan 0.000 0.452 253 N N 0.595 119.355 118.700 0.101 0.000 2.188 253 N HA -0.147 4.592 4.740 -0.002 0.000 0.184 253 N C 2.096 177.714 175.510 0.181 0.000 1.018 253 N CA 0.951 54.135 53.050 0.224 0.000 0.858 253 N CB -0.070 38.537 38.487 0.200 0.000 0.989 253 N HN 0.238 nan 8.380 nan 0.000 0.426 254 I N 1.213 121.845 120.570 0.104 0.000 2.208 254 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 254 I C 2.542 178.715 176.117 0.093 0.000 1.097 254 I CA 0.991 62.354 61.300 0.104 0.000 1.363 254 I CB -0.167 37.871 38.000 0.063 0.000 1.051 254 I HN 0.133 nan 8.210 nan 0.000 0.413 255 R N -0.291 120.208 120.500 -0.002 0.000 2.083 255 R HA -0.217 4.122 4.340 -0.002 0.000 0.237 255 R C 2.360 178.681 176.300 0.034 0.000 1.137 255 R CA 1.722 57.790 56.100 -0.053 0.000 0.951 255 R CB -0.604 29.581 30.300 -0.192 0.000 0.851 255 R HN 0.297 nan 8.270 nan 0.000 0.434 256 Y N 1.243 121.612 120.300 0.115 0.000 2.224 256 Y HA -0.189 4.360 4.550 -0.002 0.000 0.289 256 Y C 2.615 178.628 175.900 0.189 0.000 1.146 256 Y CA 0.997 59.179 58.100 0.137 0.000 1.182 256 Y CB -0.350 38.183 38.460 0.121 0.000 0.983 256 Y HN 0.040 nan 8.280 nan 0.000 0.524 257 Q N -0.130 119.899 119.800 0.382 0.000 2.119 257 Q HA -0.107 4.232 4.340 -0.002 0.000 0.201 257 Q C 2.469 178.760 176.000 0.485 0.000 0.972 257 Q CA 1.230 57.308 55.803 0.458 0.000 0.847 257 Q CB -0.514 28.461 28.738 0.394 0.000 0.903 257 Q HN 0.549 nan 8.270 nan 0.000 0.433 258 I N 0.396 121.147 120.570 0.301 0.000 2.179 258 I HA -0.267 3.901 4.170 -0.002 0.000 0.242 258 I C 2.241 178.436 176.117 0.129 0.000 1.088 258 I CA 0.948 62.342 61.300 0.156 0.000 1.357 258 I CB -0.328 37.631 38.000 -0.068 0.000 1.051 258 I HN 0.098 nan 8.210 nan 0.000 0.409 259 I N 0.333 121.018 120.570 0.192 0.000 2.163 259 I HA -0.305 3.863 4.170 -0.002 0.000 0.243 259 I C 2.576 178.869 176.117 0.292 0.000 1.085 259 I CA 1.650 63.110 61.300 0.267 0.000 1.347 259 I CB -0.697 37.503 38.000 0.332 0.000 1.044 259 I HN 0.242 nan 8.210 nan 0.000 0.408 260 T N 0.708 115.435 114.554 0.288 0.000 2.652 260 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 260 T C 1.631 176.403 174.700 0.121 0.000 1.039 260 T CA 1.687 63.889 62.100 0.169 0.000 1.153 260 T CB -0.405 68.558 68.868 0.159 0.000 0.863 260 T HN 0.151 nan 8.240 nan 0.000 0.428 261 F N 0.619 120.709 119.950 0.233 0.000 2.407 261 F HA 0.205 4.730 4.527 -0.003 0.000 0.299 261 F C 1.993 177.943 175.800 0.249 0.000 1.097 261 F CA 0.397 58.553 58.000 0.260 0.000 1.422 261 F CB -0.400 38.819 39.000 0.366 0.000 1.067 261 F HN 0.080 nan 8.300 nan 0.000 0.539 262 L N -0.769 120.654 121.223 0.333 0.000 2.109 262 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 262 L C 2.153 179.230 176.870 0.344 0.000 1.086 262 L CA 1.095 56.060 54.840 0.208 0.000 0.760 262 L CB -0.365 41.636 42.059 -0.097 0.000 0.910 262 L HN 0.133 nan 8.230 nan 0.000 0.437 263 I N -0.594 120.161 120.570 0.308 0.000 2.270 263 I HA -0.161 4.008 4.170 -0.002 0.000 0.239 263 I C 2.706 178.839 176.117 0.026 0.000 1.080 263 I CA 1.004 62.443 61.300 0.232 0.000 1.383 263 I CB -0.389 37.718 38.000 0.178 0.000 1.097 263 I HN 0.105 nan 8.210 nan 0.000 0.420 264 A N 0.717 123.511 122.820 -0.043 0.000 2.019 264 A HA -0.099 4.219 4.320 -0.002 0.000 0.219 264 A C 2.200 179.790 177.584 0.009 0.000 1.164 264 A CA 1.750 53.723 52.037 -0.106 0.000 0.644 264 A CB -1.234 17.679 19.000 -0.144 0.000 0.805 264 A HN 0.503 nan 8.150 nan 0.000 0.449 265 G N -1.849 107.010 108.800 0.099 0.000 2.920 265 G HA2 0.125 4.083 3.960 -0.002 0.000 0.208 265 G HA3 0.125 4.083 3.960 -0.002 0.000 0.208 265 G C 0.998 176.055 174.900 0.262 0.000 1.159 265 G CA 1.082 46.287 45.100 0.175 0.000 0.784 265 G HN 0.871 nan 8.290 nan 0.000 0.535 266 H N -1.561 117.590 119.070 0.136 0.000 3.412 266 H HA 0.089 4.643 4.556 -0.002 0.000 0.233 266 H C 1.670 177.061 175.328 0.106 0.000 0.953 266 H CA 0.765 56.895 56.048 0.136 0.000 1.049 266 H CB 0.018 29.830 29.762 0.083 0.000 1.406 266 H HN 0.254 nan 8.280 nan 0.000 0.557 267 E N 2.661 122.336 120.200 -0.876 0.000 2.072 267 E HA -0.104 4.244 4.350 -0.002 0.000 0.191 267 E C 2.034 178.526 176.600 -0.180 0.000 0.985 267 E CA 2.960 58.965 56.400 -0.658 0.000 0.801 267 E CB -0.401 29.007 29.700 -0.486 0.000 0.750 267 E HN 0.538 nan 8.360 nan 0.000 0.452 268 T N -2.733 111.770 114.554 -0.085 0.000 2.951 268 T HA -0.042 4.307 4.350 -0.002 0.000 0.268 268 T C 1.922 176.687 174.700 0.109 0.000 1.073 268 T CA 1.369 63.492 62.100 0.039 0.000 1.134 268 T CB -0.704 68.202 68.868 0.064 0.000 0.884 268 T HN 0.064 nan 8.240 nan 0.000 0.479 269 T N 2.695 117.326 114.554 0.129 0.000 2.821 269 T HA -0.098 4.251 4.350 -0.002 0.000 0.267 269 T C 2.490 177.289 174.700 0.166 0.000 1.046 269 T CA 1.525 63.738 62.100 0.189 0.000 1.139 269 T CB -0.533 68.483 68.868 0.247 0.000 0.871 269 T HN 0.726 nan 8.240 nan 0.000 0.454 270 S N 1.519 117.296 115.700 0.129 0.000 2.368 270 S HA -0.030 4.439 4.470 -0.002 0.000 0.225 270 S C 2.422 177.078 174.600 0.094 0.000 1.030 270 S CA 1.303 59.575 58.200 0.120 0.000 0.999 270 S CB -1.192 62.082 63.200 0.123 0.000 0.844 270 S HN 0.493 nan 8.310 nan 0.000 0.459 271 G N 2.163 111.017 108.800 0.089 0.000 2.446 271 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.217 271 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.217 271 G C 1.416 176.470 174.900 0.256 0.000 1.168 271 G CA 1.163 46.334 45.100 0.117 0.000 0.771 271 G HN 0.524 nan 8.290 nan 0.000 0.551 272 L N 0.427 121.818 121.223 0.279 0.000 2.017 272 L HA 0.115 4.453 4.340 -0.002 0.000 0.208 272 L C 2.679 179.725 176.870 0.293 0.000 1.073 272 L CA 1.423 56.461 54.840 0.330 0.000 0.745 272 L CB -0.562 41.648 42.059 0.253 0.000 0.894 272 L HN 0.218 nan 8.230 nan 0.000 0.432 273 L N -0.962 120.390 121.223 0.216 0.000 2.083 273 L HA -0.198 4.140 4.340 -0.002 0.000 0.209 273 L C 2.473 179.455 176.870 0.186 0.000 1.083 273 L CA 1.399 56.353 54.840 0.190 0.000 0.752 273 L CB -0.581 41.574 42.059 0.159 0.000 0.899 273 L HN 0.274 nan 8.230 nan 0.000 0.433 274 S N -0.665 115.116 115.700 0.135 0.000 2.368 274 S HA -0.098 4.371 4.470 -0.002 0.000 0.224 274 S C 1.754 176.388 174.600 0.055 0.000 1.029 274 S CA 1.106 59.359 58.200 0.089 0.000 0.988 274 S CB -0.289 62.858 63.200 -0.088 0.000 0.838 274 S HN 0.214 nan 8.310 nan 0.000 0.462 275 F N 1.978 121.993 119.950 0.108 0.000 2.186 275 F HA 0.032 4.558 4.527 -0.001 0.000 0.299 275 F C 2.502 178.424 175.800 0.204 0.000 1.090 275 F CA 0.474 58.519 58.000 0.076 0.000 1.307 275 F CB -0.924 38.213 39.000 0.229 0.000 1.019 275 F HN 0.167 nan 8.300 nan 0.000 0.489 276 A N -0.267 122.814 122.820 0.434 0.000 1.873 276 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 276 A C 2.128 179.837 177.584 0.209 0.000 1.186 276 A CA 1.471 53.719 52.037 0.351 0.000 0.616 276 A CB -1.116 18.053 19.000 0.281 0.000 0.823 276 A HN 0.315 nan 8.150 nan 0.000 0.442 277 L N -1.459 119.880 121.223 0.193 0.000 2.083 277 L HA -0.146 4.192 4.340 -0.002 0.000 0.209 277 L C 2.287 179.266 176.870 0.182 0.000 1.083 277 L CA 2.332 57.257 54.840 0.142 0.000 0.752 277 L CB -0.937 41.188 42.059 0.109 0.000 0.899 277 L HN 0.553 nan 8.230 nan 0.000 0.433 278 Y N -0.674 119.587 120.300 -0.065 0.000 2.097 278 Y HA -0.335 4.213 4.550 -0.003 0.000 0.282 278 Y C 2.158 177.805 175.900 -0.422 0.000 1.152 278 Y CA 2.192 59.924 58.100 -0.614 0.000 1.136 278 Y CB -0.599 37.231 38.460 -1.050 0.000 0.975 278 Y HN 0.193 nan 8.280 nan 0.000 0.498 279 F N -0.106 119.667 119.950 -0.295 0.000 2.186 279 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 279 F C 2.217 177.683 175.800 -0.556 0.000 1.090 279 F CA 1.269 58.864 58.000 -0.675 0.000 1.307 279 F CB -0.835 37.327 39.000 -1.396 0.000 1.019 279 F HN 0.079 nan 8.300 nan 0.000 0.489 280 L N -0.192 120.947 121.223 -0.140 0.000 2.017 280 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 280 L C 2.573 179.431 176.870 -0.020 0.000 1.073 280 L CA 1.461 56.301 54.840 0.001 0.000 0.745 280 L CB -0.963 41.134 42.059 0.063 0.000 0.894 280 L HN 0.150 nan 8.230 nan 0.000 0.432 281 V N -3.323 116.555 119.914 -0.059 0.000 2.759 281 V HA -0.132 3.987 4.120 -0.002 0.000 0.256 281 V C 2.181 178.216 176.094 -0.097 0.000 1.080 281 V CA 1.274 63.562 62.300 -0.020 0.000 1.101 281 V CB -0.608 31.260 31.823 0.075 0.000 0.698 281 V HN 0.307 nan 8.190 nan 0.000 0.477 282 K N 1.120 121.373 120.400 -0.245 0.000 2.459 282 K HA 0.177 4.496 4.320 -0.002 0.000 0.193 282 K C 0.351 176.901 176.600 -0.085 0.000 1.030 282 K CA 0.303 56.447 56.287 -0.239 0.000 1.026 282 K CB -0.234 31.985 32.500 -0.467 0.000 0.809 282 K HN 0.593 nan 8.250 nan 0.000 0.504 283 N N 0.992 119.675 118.700 -0.028 0.000 2.791 283 N HA 0.141 4.880 4.740 -0.002 0.000 0.265 283 N C -2.417 173.125 175.510 0.053 0.000 1.580 283 N CA -1.121 51.964 53.050 0.059 0.000 0.809 283 N CB 1.750 40.358 38.487 0.201 0.000 1.178 283 N HN -0.183 nan 8.380 nan 0.000 0.499 284 P HA -0.151 nan 4.420 nan 0.000 0.217 284 P C 0.887 178.189 177.300 0.004 0.000 1.148 284 P CA 1.515 64.583 63.100 -0.053 0.000 0.828 284 P CB 0.231 31.832 31.700 -0.165 0.000 0.783 285 H N -1.780 117.358 119.070 0.113 0.000 2.389 285 H HA -0.053 4.502 4.556 -0.003 0.000 0.299 285 H C 1.808 177.221 175.328 0.142 0.000 1.081 285 H CA 0.561 56.673 56.048 0.107 0.000 1.345 285 H CB -0.420 29.397 29.762 0.091 0.000 1.393 285 H HN -0.077 nan 8.280 nan 0.000 0.520 286 V N 0.745 120.846 119.914 0.312 0.000 2.307 286 V HA -0.206 3.912 4.120 -0.002 0.000 0.245 286 V C 2.343 178.647 176.094 0.350 0.000 1.045 286 V CA 1.340 63.870 62.300 0.384 0.000 1.024 286 V CB -0.468 31.640 31.823 0.474 0.000 0.651 286 V HN 0.278 nan 8.190 nan 0.000 0.449 287 L N 0.295 121.675 121.223 0.261 0.000 2.042 287 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 287 L C 2.478 179.470 176.870 0.203 0.000 1.076 287 L CA 2.373 57.349 54.840 0.227 0.000 0.749 287 L CB -0.882 41.282 42.059 0.174 0.000 0.893 287 L HN 0.431 nan 8.230 nan 0.000 0.432 288 Q N -0.535 119.368 119.800 0.172 0.000 2.084 288 Q HA -0.296 4.043 4.340 -0.002 0.000 0.202 288 Q C 2.366 178.420 176.000 0.090 0.000 0.978 288 Q CA 2.124 58.007 55.803 0.132 0.000 0.844 288 Q CB -0.143 28.677 28.738 0.136 0.000 0.898 288 Q HN 0.586 nan 8.270 nan 0.000 0.426 289 K N -0.460 119.978 120.400 0.064 0.000 2.097 289 K HA -0.118 4.200 4.320 -0.002 0.000 0.205 289 K C 1.901 178.452 176.600 -0.081 0.000 1.050 289 K CA 1.105 57.326 56.287 -0.109 0.000 0.938 289 K CB -0.169 32.133 32.500 -0.329 0.000 0.718 289 K HN 0.279 nan 8.250 nan 0.000 0.442 290 A N 0.858 123.784 122.820 0.176 0.000 1.898 290 A HA -0.056 4.262 4.320 -0.002 0.000 0.216 290 A C 2.296 179.991 177.584 0.186 0.000 1.181 290 A CA 1.703 53.928 52.037 0.314 0.000 0.620 290 A CB -0.760 18.481 19.000 0.401 0.000 0.819 290 A HN 0.442 nan 8.150 nan 0.000 0.442 291 A N -0.259 122.659 122.820 0.163 0.000 1.969 291 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 291 A C 1.875 179.507 177.584 0.080 0.000 1.169 291 A CA 1.644 53.763 52.037 0.136 0.000 0.635 291 A CB -0.463 18.626 19.000 0.148 0.000 0.810 291 A HN 0.629 nan 8.150 nan 0.000 0.445 292 E N -0.594 119.637 120.200 0.052 0.000 2.077 292 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 292 E C 2.047 178.657 176.600 0.016 0.000 0.989 292 E CA 1.292 57.703 56.400 0.018 0.000 0.800 292 E CB -0.107 29.586 29.700 -0.012 0.000 0.746 292 E HN 0.820 nan 8.360 nan 0.000 0.452 293 E N 0.520 120.735 120.200 0.024 0.000 2.051 293 E HA -0.205 4.143 4.350 -0.002 0.000 0.192 293 E C 2.048 178.679 176.600 0.051 0.000 0.991 293 E CA 0.992 57.416 56.400 0.039 0.000 0.799 293 E CB -0.078 29.670 29.700 0.081 0.000 0.748 293 E HN 0.225 nan 8.360 nan 0.000 0.449 294 A N 1.272 124.135 122.820 0.072 0.000 1.908 294 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 294 A C 2.415 180.013 177.584 0.022 0.000 1.181 294 A CA 2.007 54.080 52.037 0.061 0.000 0.627 294 A CB -0.877 18.175 19.000 0.087 0.000 0.818 294 A HN 0.435 nan 8.150 nan 0.000 0.445 295 A N -0.354 122.474 122.820 0.013 0.000 1.933 295 A HA -0.150 4.168 4.320 -0.002 0.000 0.218 295 A C 2.245 179.824 177.584 -0.008 0.000 1.175 295 A CA 1.777 53.805 52.037 -0.015 0.000 0.628 295 A CB -0.461 18.530 19.000 -0.014 0.000 0.814 295 A HN 0.610 nan 8.150 nan 0.000 0.444 296 R N -0.495 120.007 120.500 0.003 0.000 2.062 296 R HA -0.054 4.285 4.340 -0.002 0.000 0.229 296 R C 1.784 178.088 176.300 0.007 0.000 1.128 296 R CA 1.774 57.876 56.100 0.003 0.000 0.960 296 R CB -0.346 29.957 30.300 0.005 0.000 0.855 296 R HN 0.258 nan 8.270 nan 0.000 0.432 297 V N 1.366 121.289 119.914 0.015 0.000 2.407 297 V HA -0.079 4.040 4.120 -0.002 0.000 0.245 297 V C 1.359 177.463 176.094 0.016 0.000 1.041 297 V CA 1.063 63.374 62.300 0.018 0.000 1.040 297 V CB -0.155 31.684 31.823 0.027 0.000 0.671 297 V HN 0.248 nan 8.190 nan 0.000 0.455 298 L N 1.876 123.106 121.223 0.012 0.000 2.466 298 L HA 0.151 4.490 4.340 -0.002 0.000 0.248 298 L C 1.128 177.998 176.870 -0.000 0.000 1.240 298 L CA -0.178 54.670 54.840 0.013 0.000 1.180 298 L CB 0.552 42.618 42.059 0.013 0.000 1.413 298 L HN 0.263 nan 8.230 nan 0.000 0.406 299 V N -3.714 116.204 119.914 0.008 0.000 3.541 299 V HA 0.145 4.264 4.120 -0.002 0.000 0.267 299 V C 0.676 176.775 176.094 0.009 0.000 1.213 299 V CA 0.326 62.628 62.300 0.003 0.000 1.149 299 V CB -0.329 31.497 31.823 0.005 0.000 0.822 299 V HN 0.404 nan 8.190 nan 0.000 0.462 300 D N 1.030 121.444 120.400 0.022 0.000 2.440 300 D HA 0.383 5.022 4.640 -0.002 0.000 0.258 300 D C -1.801 174.523 176.300 0.041 0.000 1.092 300 D CA -1.836 52.183 54.000 0.031 0.000 1.016 300 D CB 1.348 42.172 40.800 0.041 0.000 1.141 300 D HN 0.021 nan 8.370 nan 0.000 0.552 301 P HA -0.054 nan 4.420 nan 0.000 0.220 301 P C 0.067 177.416 177.300 0.081 0.000 1.148 301 P CA 0.889 64.024 63.100 0.059 0.000 0.803 301 P CB 0.313 32.039 31.700 0.043 0.000 0.782 302 V N -6.697 113.264 119.914 0.077 0.000 3.007 302 V HA 0.676 4.795 4.120 -0.002 0.000 0.311 302 V C -3.094 173.068 176.094 0.113 0.000 1.120 302 V CA -3.084 59.270 62.300 0.090 0.000 0.980 302 V CB 1.570 33.435 31.823 0.071 0.000 1.033 302 V HN -0.324 nan 8.190 nan 0.000 0.429 303 P HA 0.415 nan 4.420 nan 0.000 0.278 303 P C -0.305 177.162 177.300 0.280 0.000 1.238 303 P CA -0.010 63.188 63.100 0.165 0.000 0.794 303 P CB 0.908 32.701 31.700 0.155 0.000 0.955 304 S N 1.507 117.307 115.700 0.167 0.000 2.672 304 S HA 0.201 4.670 4.470 -0.002 0.000 0.276 304 S C 0.927 175.440 174.600 -0.145 0.000 1.207 304 S CA -0.405 57.844 58.200 0.082 0.000 1.002 304 S CB 0.269 63.493 63.200 0.040 0.000 0.998 304 S HN 0.476 nan 8.310 nan 0.000 0.542 305 Y N 1.886 121.755 120.300 -0.719 0.000 2.102 305 Y HA -0.279 4.269 4.550 -0.003 0.000 0.280 305 Y C 2.454 178.292 175.900 -0.103 0.000 1.178 305 Y CA 2.573 60.340 58.100 -0.556 0.000 1.146 305 Y CB -0.309 37.887 38.460 -0.441 0.000 0.968 305 Y HN 0.800 nan 8.280 nan 0.000 0.504 306 K N 0.465 120.875 120.400 0.018 0.000 2.148 306 K HA -0.185 4.134 4.320 -0.002 0.000 0.204 306 K C 1.974 178.550 176.600 -0.040 0.000 1.050 306 K CA 1.908 58.196 56.287 0.002 0.000 0.942 306 K CB -0.365 32.174 32.500 0.064 0.000 0.724 306 K HN 0.522 nan 8.250 nan 0.000 0.446 307 Q N -0.307 119.480 119.800 -0.021 0.000 2.084 307 Q HA -0.098 4.240 4.340 -0.002 0.000 0.202 307 Q C 1.987 177.971 176.000 -0.027 0.000 0.978 307 Q CA 1.687 57.487 55.803 -0.005 0.000 0.844 307 Q CB -0.037 28.715 28.738 0.023 0.000 0.898 307 Q HN 0.126 nan 8.270 nan 0.000 0.426 308 V N 1.309 121.187 119.914 -0.060 0.000 2.343 308 V HA -0.260 3.859 4.120 -0.002 0.000 0.247 308 V C 2.037 178.066 176.094 -0.108 0.000 1.051 308 V CA 1.539 63.774 62.300 -0.109 0.000 1.036 308 V CB -0.441 31.232 31.823 -0.251 0.000 0.654 308 V HN 0.276 nan 8.190 nan 0.000 0.451 309 K N -0.096 120.222 120.400 -0.136 0.000 2.280 309 K HA -0.130 4.188 4.320 -0.002 0.000 0.202 309 K C 1.929 178.514 176.600 -0.026 0.000 1.047 309 K CA 0.899 57.133 56.287 -0.088 0.000 0.942 309 K CB -0.234 32.197 32.500 -0.116 0.000 0.739 309 K HN 0.469 nan 8.250 nan 0.000 0.457 310 Q N 0.123 119.914 119.800 -0.015 0.000 2.403 310 Q HA 0.116 4.455 4.340 -0.002 0.000 0.203 310 Q C 0.773 176.791 176.000 0.030 0.000 0.932 310 Q CA 0.175 55.986 55.803 0.013 0.000 0.945 310 Q CB 0.181 28.928 28.738 0.015 0.000 1.045 310 Q HN 0.280 nan 8.270 nan 0.000 0.511 311 L N 1.801 123.040 121.223 0.025 0.000 2.533 311 L HA 0.041 4.380 4.340 -0.002 0.000 0.239 311 L C 1.246 178.160 176.870 0.073 0.000 1.376 311 L CA -0.265 54.607 54.840 0.054 0.000 1.240 311 L CB -0.001 42.081 42.059 0.039 0.000 1.487 311 L HN -0.173 nan 8.230 nan 0.000 0.419 312 K N 0.156 120.607 120.400 0.085 0.000 2.057 312 K HA -0.222 4.096 4.320 -0.002 0.000 0.207 312 K C 1.747 178.422 176.600 0.125 0.000 1.049 312 K CA 1.549 57.891 56.287 0.092 0.000 0.931 312 K CB -0.359 32.197 32.500 0.094 0.000 0.714 312 K HN 0.391 nan 8.250 nan 0.000 0.440 313 Y N 1.728 122.052 120.300 0.040 0.000 2.242 313 Y HA -0.187 4.362 4.550 -0.002 0.000 0.291 313 Y C 2.130 178.065 175.900 0.057 0.000 1.137 313 Y CA 0.818 58.947 58.100 0.048 0.000 1.181 313 Y CB -0.084 38.408 38.460 0.055 0.000 0.989 313 Y HN -0.235 nan 8.280 nan 0.000 0.527 314 V N -0.222 119.783 119.914 0.152 0.000 2.332 314 V HA -0.302 3.816 4.120 -0.002 0.000 0.248 314 V C 2.639 178.735 176.094 0.004 0.000 1.055 314 V CA 1.910 64.260 62.300 0.083 0.000 1.038 314 V CB -1.602 30.289 31.823 0.112 0.000 0.651 314 V HN 0.608 nan 8.190 nan 0.000 0.450 315 G N -0.381 108.422 108.800 0.005 0.000 2.469 315 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.219 315 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.219 315 G C 1.609 176.441 174.900 -0.113 0.000 1.150 315 G CA 1.465 46.552 45.100 -0.021 0.000 0.763 315 G HN 0.464 nan 8.290 nan 0.000 0.561 316 M N -0.204 119.290 119.600 -0.176 0.000 2.175 316 M HA -0.030 4.449 4.480 -0.002 0.000 0.264 316 M C 2.687 178.768 176.300 -0.365 0.000 1.063 316 M CA 0.768 55.895 55.300 -0.288 0.000 1.119 316 M CB -0.314 32.121 32.600 -0.276 0.000 1.377 316 M HN 0.108 nan 8.290 nan 0.000 0.415 317 V N 0.995 120.717 119.914 -0.320 0.000 2.295 317 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 317 V C 2.304 178.423 176.094 0.042 0.000 1.049 317 V CA 1.716 63.953 62.300 -0.104 0.000 1.024 317 V CB -0.620 31.235 31.823 0.053 0.000 0.648 317 V HN 0.452 nan 8.190 nan 0.000 0.447 318 L N 0.050 121.280 121.223 0.013 0.000 2.046 318 L HA -0.177 4.161 4.340 -0.002 0.000 0.208 318 L C 2.449 179.307 176.870 -0.019 0.000 1.077 318 L CA 1.525 56.407 54.840 0.070 0.000 0.747 318 L CB -0.784 41.329 42.059 0.090 0.000 0.896 318 L HN 0.368 nan 8.230 nan 0.000 0.432 319 N N -0.046 118.506 118.700 -0.246 0.000 2.223 319 N HA -0.218 4.521 4.740 -0.002 0.000 0.185 319 N C 1.842 176.990 175.510 -0.604 0.000 1.016 319 N CA 1.232 53.962 53.050 -0.534 0.000 0.863 319 N CB -0.069 37.610 38.487 -1.347 0.000 0.983 319 N HN 0.349 nan 8.380 nan 0.000 0.429 320 E N 0.773 120.674 120.200 -0.499 0.000 2.216 320 E HA 0.090 4.438 4.350 -0.002 0.000 0.192 320 E C 1.723 178.269 176.600 -0.089 0.000 0.988 320 E CA 0.809 57.004 56.400 -0.342 0.000 0.834 320 E CB -0.109 29.225 29.700 -0.609 0.000 0.772 320 E HN 0.276 nan 8.360 nan 0.000 0.479 321 A N 0.559 123.486 122.820 0.179 0.000 1.898 321 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 321 A C 2.183 179.861 177.584 0.156 0.000 1.181 321 A CA 1.222 53.445 52.037 0.310 0.000 0.620 321 A CB -0.697 18.587 19.000 0.474 0.000 0.819 321 A HN 0.343 nan 8.150 nan 0.000 0.442 322 L N -1.047 120.243 121.223 0.111 0.000 2.191 322 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 322 L C 2.744 179.676 176.870 0.104 0.000 1.103 322 L CA 1.424 56.308 54.840 0.074 0.000 0.769 322 L CB -0.434 41.644 42.059 0.033 0.000 0.908 322 L HN 0.459 nan 8.230 nan 0.000 0.438 323 R N 0.548 121.095 120.500 0.079 0.000 2.070 323 R HA -0.161 4.178 4.340 -0.002 0.000 0.233 323 R C 2.313 178.537 176.300 -0.126 0.000 1.137 323 R CA 1.532 57.579 56.100 -0.088 0.000 0.945 323 R CB -0.171 29.902 30.300 -0.378 0.000 0.845 323 R HN 0.285 nan 8.270 nan 0.000 0.430 324 L N -1.475 119.581 121.223 -0.278 0.000 2.072 324 L HA -0.067 4.272 4.340 -0.002 0.000 0.205 324 L C 0.455 176.797 176.870 -0.880 0.000 1.079 324 L CA 0.888 55.398 54.840 -0.550 0.000 0.752 324 L CB -0.001 41.773 42.059 -0.475 0.000 0.906 324 L HN 0.271 nan 8.230 nan 0.000 0.436 325 W N 0.288 121.474 121.300 -0.189 0.000 2.104 325 W HA 0.279 4.939 4.660 0.000 0.000 0.291 325 W C -2.253 174.084 176.519 -0.303 0.000 0.936 325 W CA -1.778 55.302 57.345 -0.442 0.000 1.856 325 W CB 0.471 29.122 29.460 -1.348 0.000 2.036 325 W HN -0.194 nan 8.180 nan 0.000 0.393 326 P HA -0.001 nan 4.420 nan 0.000 0.267 326 P C 0.947 178.275 177.300 0.046 0.000 1.209 326 P CA 0.698 63.795 63.100 -0.004 0.000 0.763 326 P CB 1.335 32.999 31.700 -0.059 0.000 0.816 327 T N -0.239 114.352 114.554 0.062 0.000 3.100 327 T HA 0.226 4.575 4.350 -0.002 0.000 0.253 327 T C 0.937 175.692 174.700 0.091 0.000 1.118 327 T CA 0.047 62.235 62.100 0.147 0.000 1.058 327 T CB 0.068 69.057 68.868 0.202 0.000 0.953 327 T HN 0.464 nan 8.240 nan 0.000 0.515 328 A N 3.262 126.111 122.820 0.048 0.000 2.511 328 A HA 0.596 4.914 4.320 -0.002 0.000 0.340 328 A C -1.796 175.824 177.584 0.060 0.000 1.396 328 A CA -1.606 50.471 52.037 0.067 0.000 0.887 328 A CB 0.978 20.041 19.000 0.105 0.000 1.145 328 A HN 0.176 nan 8.150 nan 0.000 0.497 329 P HA 0.293 nan 4.420 nan 0.000 0.257 329 P C 0.137 177.437 177.300 -0.001 0.000 1.281 329 P CA 0.758 63.876 63.100 0.030 0.000 0.826 329 P CB 0.409 32.151 31.700 0.069 0.000 1.237 330 A N 0.046 122.886 122.820 0.032 0.000 2.612 330 A HA 0.713 5.032 4.320 -0.002 0.000 0.293 330 A C -1.413 176.214 177.584 0.072 0.000 1.075 330 A CA -0.663 51.350 52.037 -0.039 0.000 0.680 330 A CB 0.883 19.854 19.000 -0.049 0.000 1.279 330 A HN 0.076 nan 8.150 nan 0.000 0.411 331 F N -0.848 119.031 119.950 -0.118 0.000 2.643 331 F HA 0.908 5.432 4.527 -0.005 0.000 0.314 331 F C -0.219 175.476 175.800 -0.175 0.000 1.096 331 F CA -0.804 57.112 58.000 -0.139 0.000 0.953 331 F CB 1.544 40.450 39.000 -0.157 0.000 1.345 331 F HN 0.669 nan 8.300 nan 0.000 0.468 332 S N 1.199 116.906 115.700 0.012 0.000 2.568 332 S HA 0.891 5.360 4.470 -0.002 0.000 0.293 332 S C -1.467 173.116 174.600 -0.028 0.000 1.089 332 S CA -0.581 57.548 58.200 -0.118 0.000 0.945 332 S CB 1.311 64.437 63.200 -0.124 0.000 1.077 332 S HN 0.731 nan 8.310 nan 0.000 0.485 333 L N 3.443 124.634 121.223 -0.054 0.000 2.393 333 L HA 0.647 4.986 4.340 -0.002 0.000 0.260 333 L C -1.308 175.645 176.870 0.138 0.000 1.002 333 L CA -1.077 53.769 54.840 0.010 0.000 0.818 333 L CB 2.020 44.031 42.059 -0.080 0.000 1.369 333 L HN 0.834 nan 8.230 nan 0.000 0.412 334 Y N 0.279 120.670 120.300 0.152 0.000 2.524 334 Y HA 0.872 5.423 4.550 0.001 0.000 0.344 334 Y C -0.176 175.866 175.900 0.237 0.000 1.012 334 Y CA -1.478 56.726 58.100 0.174 0.000 1.068 334 Y CB 1.390 39.925 38.460 0.125 0.000 1.249 334 Y HN 0.580 nan 8.280 nan 0.000 0.468 335 A N 3.305 126.299 122.820 0.289 0.000 2.451 335 A HA 0.253 4.571 4.320 -0.002 0.000 0.266 335 A C 0.661 178.208 177.584 -0.061 0.000 1.119 335 A CA -0.579 51.429 52.037 -0.048 0.000 0.786 335 A CB 0.153 19.175 19.000 0.036 0.000 1.061 335 A HN 0.983 nan 8.150 nan 0.000 0.503 336 K N 0.738 120.967 120.400 -0.285 0.000 2.288 336 K HA -0.013 4.306 4.320 -0.002 0.000 0.201 336 K C 0.167 176.721 176.600 -0.076 0.000 1.048 336 K CA 1.044 57.260 56.287 -0.118 0.000 0.956 336 K CB 0.129 32.511 32.500 -0.197 0.000 0.746 336 K HN 0.752 nan 8.250 nan 0.000 0.461 337 E N 0.010 120.127 120.200 -0.138 0.000 2.454 337 E HA 0.140 4.489 4.350 -0.002 0.000 0.279 337 E C -1.465 175.078 176.600 -0.094 0.000 1.029 337 E CA -0.718 55.627 56.400 -0.091 0.000 0.831 337 E CB 1.009 30.651 29.700 -0.096 0.000 1.405 337 E HN -0.070 nan 8.360 nan 0.000 0.463 338 D N 0.920 121.288 120.400 -0.054 0.000 2.472 338 D HA 0.286 4.925 4.640 -0.002 0.000 0.237 338 D C 0.098 176.367 176.300 -0.050 0.000 1.141 338 D CA 0.944 54.923 54.000 -0.035 0.000 0.875 338 D CB 0.736 41.525 40.800 -0.017 0.000 1.192 338 D HN 0.255 nan 8.370 nan 0.000 0.450 339 T N -0.340 114.199 114.554 -0.025 0.000 2.733 339 T HA 0.402 4.750 4.350 -0.002 0.000 0.312 339 T C -1.736 172.990 174.700 0.043 0.000 1.590 339 T CA -0.672 61.416 62.100 -0.020 0.000 1.005 339 T CB 0.920 69.729 68.868 -0.099 0.000 1.528 339 T HN 0.002 nan 8.240 nan 0.000 0.496 340 V N 2.941 122.889 119.914 0.057 0.000 2.459 340 V HA 0.649 4.768 4.120 -0.002 0.000 0.295 340 V C -0.374 175.795 176.094 0.126 0.000 1.029 340 V CA -0.806 61.544 62.300 0.083 0.000 0.874 340 V CB 1.407 33.255 31.823 0.041 0.000 0.985 340 V HN 0.793 nan 8.190 nan 0.000 0.438 341 L N 4.572 125.899 121.223 0.174 0.000 2.264 341 L HA 0.747 5.086 4.340 -0.002 0.000 0.289 341 L C 1.040 178.013 176.870 0.173 0.000 1.044 341 L CA 1.336 56.292 54.840 0.193 0.000 0.807 341 L CB 0.891 43.071 42.059 0.203 0.000 1.192 341 L HN 0.953 nan 8.230 nan 0.000 0.425 342 G N 3.151 112.022 108.800 0.117 0.000 2.168 342 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.257 342 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.257 342 G C 1.025 175.934 174.900 0.015 0.000 0.997 342 G CA 0.516 45.669 45.100 0.088 0.000 0.708 342 G HN 1.940 nan 8.290 nan 0.000 0.520 343 G N -1.136 107.666 108.800 0.005 0.000 2.189 343 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.267 343 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.267 343 G C 0.612 175.443 174.900 -0.116 0.000 0.975 343 G CA 1.500 46.577 45.100 -0.039 0.000 0.644 343 G HN 1.040 nan 8.290 nan 0.000 0.537 344 E N -2.121 117.948 120.200 -0.218 0.000 2.576 344 E HA 0.241 4.590 4.350 -0.002 0.000 0.214 344 E C -0.566 175.707 176.600 -0.544 0.000 0.859 344 E CA -0.088 56.020 56.400 -0.486 0.000 1.399 344 E CB 0.784 29.964 29.700 -0.866 0.000 1.374 344 E HN 0.456 nan 8.360 nan 0.000 0.718 345 Y N 1.613 121.928 120.300 0.025 0.000 2.376 345 Y HA 0.358 4.906 4.550 -0.004 0.000 0.326 345 Y C -2.564 173.357 175.900 0.036 0.000 0.970 345 Y CA -3.321 54.795 58.100 0.027 0.000 1.248 345 Y CB 1.004 39.478 38.460 0.022 0.000 1.117 345 Y HN -0.112 nan 8.280 nan 0.000 0.476 346 P HA 0.237 nan 4.420 nan 0.000 0.276 346 P C -0.669 176.696 177.300 0.109 0.000 1.235 346 P CA 0.026 63.185 63.100 0.099 0.000 0.772 346 P CB 0.998 32.735 31.700 0.061 0.000 0.871 347 L N 2.631 123.914 121.223 0.100 0.000 2.342 347 L HA 0.462 4.801 4.340 -0.002 0.000 0.271 347 L C 0.686 177.592 176.870 0.059 0.000 1.008 347 L CA -0.846 54.051 54.840 0.096 0.000 0.818 347 L CB 1.869 44.017 42.059 0.148 0.000 1.296 347 L HN 0.288 nan 8.230 nan 0.000 0.427 348 E N 1.296 121.526 120.200 0.050 0.000 2.283 348 E HA 0.218 4.567 4.350 -0.002 0.000 0.267 348 E C -0.663 175.955 176.600 0.030 0.000 1.045 348 E CA -0.923 55.495 56.400 0.029 0.000 0.884 348 E CB 1.598 31.312 29.700 0.023 0.000 1.106 348 E HN 0.311 nan 8.360 nan 0.000 0.408 349 K N 0.559 120.965 120.400 0.010 0.000 2.530 349 K HA -0.109 4.210 4.320 -0.002 0.000 0.280 349 K C 0.741 177.365 176.600 0.041 0.000 1.004 349 K CA 1.295 57.593 56.287 0.017 0.000 1.071 349 K CB -0.186 32.312 32.500 -0.005 0.000 0.876 349 K HN 0.760 nan 8.250 nan 0.000 0.487 350 G N 3.005 111.868 108.800 0.104 0.000 2.225 350 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.254 350 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.254 350 G C -0.306 174.663 174.900 0.115 0.000 0.988 350 G CA 0.211 45.367 45.100 0.092 0.000 0.625 350 G HN 0.750 nan 8.290 nan 0.000 0.527 351 D N 1.738 122.207 120.400 0.115 0.000 2.443 351 D HA 0.406 5.044 4.640 -0.002 0.000 0.239 351 D C 0.772 177.153 176.300 0.135 0.000 1.136 351 D CA 0.556 54.616 54.000 0.100 0.000 0.879 351 D CB 0.562 41.417 40.800 0.092 0.000 1.195 351 D HN 0.580 nan 8.370 nan 0.000 0.443 352 E N 1.112 121.353 120.200 0.068 0.000 2.231 352 E HA 0.520 4.869 4.350 -0.002 0.000 0.277 352 E C -0.396 176.156 176.600 -0.081 0.000 0.999 352 E CA -0.661 55.760 56.400 0.035 0.000 0.827 352 E CB 1.519 31.220 29.700 0.001 0.000 1.101 352 E HN 0.248 nan 8.360 nan 0.000 0.393 353 L N 2.448 123.583 121.223 -0.147 0.000 2.362 353 L HA 0.565 4.904 4.340 -0.002 0.000 0.271 353 L C -0.722 175.906 176.870 -0.402 0.000 1.002 353 L CA -1.060 53.598 54.840 -0.303 0.000 0.818 353 L CB 1.682 43.537 42.059 -0.340 0.000 1.298 353 L HN 0.446 nan 8.230 nan 0.000 0.420 354 M N 2.657 121.903 119.600 -0.590 0.000 2.253 354 M HA 0.452 4.930 4.480 -0.002 0.000 0.314 354 M C -1.309 174.654 176.300 -0.562 0.000 1.019 354 M CA -0.362 54.561 55.300 -0.629 0.000 0.932 354 M CB 1.775 33.773 32.600 -1.004 0.000 1.606 354 M HN 0.208 nan 8.290 nan 0.000 0.430 355 V N 6.121 125.657 119.914 -0.630 0.000 2.408 355 V HA 0.231 4.350 4.120 -0.002 0.000 0.267 355 V C -0.341 175.481 176.094 -0.453 0.000 1.047 355 V CA -0.623 61.286 62.300 -0.652 0.000 0.937 355 V CB 0.813 31.918 31.823 -1.197 0.000 0.999 355 V HN 0.743 nan 8.190 nan 0.000 0.472 356 L N 7.116 128.188 121.223 -0.251 0.000 2.358 356 L HA 0.386 4.725 4.340 -0.002 0.000 0.274 356 L C 1.033 177.787 176.870 -0.193 0.000 1.136 356 L CA 0.626 55.388 54.840 -0.129 0.000 0.970 356 L CB -0.014 42.040 42.059 -0.008 0.000 1.314 356 L HN 0.587 nan 8.230 nan 0.000 0.427 357 I N 4.389 124.811 120.570 -0.248 0.000 2.264 357 I HA -0.162 4.007 4.170 -0.002 0.000 0.248 357 I C -0.592 175.245 176.117 -0.468 0.000 1.111 357 I CA 0.964 62.031 61.300 -0.388 0.000 1.382 357 I CB -1.115 36.676 38.000 -0.349 0.000 1.060 357 I HN 0.498 nan 8.210 nan 0.000 0.418 358 P HA -0.133 nan 4.420 nan 0.000 0.220 358 P C 1.575 178.745 177.300 -0.217 0.000 1.148 358 P CA 1.088 64.014 63.100 -0.290 0.000 0.803 358 P CB 0.012 31.557 31.700 -0.258 0.000 0.782 359 Q N -0.963 118.750 119.800 -0.144 0.000 2.137 359 Q HA -0.038 4.300 4.340 -0.002 0.000 0.198 359 Q C 2.075 178.064 176.000 -0.017 0.000 0.960 359 Q CA 0.775 56.537 55.803 -0.068 0.000 0.847 359 Q CB -1.192 27.535 28.738 -0.018 0.000 0.915 359 Q HN 0.227 nan 8.270 nan 0.000 0.448 360 L N 0.621 121.817 121.223 -0.045 0.000 2.081 360 L HA -0.197 4.142 4.340 -0.002 0.000 0.212 360 L C 1.707 178.740 176.870 0.273 0.000 1.080 360 L CA 1.956 56.838 54.840 0.071 0.000 0.754 360 L CB -0.579 41.473 42.059 -0.011 0.000 0.893 360 L HN 0.299 nan 8.230 nan 0.000 0.433 361 H N -1.402 117.703 119.070 0.060 0.000 2.556 361 H HA 0.126 4.679 4.556 -0.004 0.000 0.268 361 H C 1.019 176.215 175.328 -0.221 0.000 0.996 361 H CA -0.022 56.014 56.048 -0.020 0.000 1.157 361 H CB 0.245 29.915 29.762 -0.153 0.000 1.355 361 H HN 0.324 nan 8.280 nan 0.000 0.597 362 R N 0.689 121.217 120.500 0.048 0.000 2.546 362 R HA 0.014 4.352 4.340 -0.002 0.000 0.320 362 R C -0.314 176.073 176.300 0.144 0.000 1.021 362 R CA -0.203 55.902 56.100 0.010 0.000 1.088 362 R CB 0.537 30.802 30.300 -0.060 0.000 1.278 362 R HN 0.125 nan 8.270 nan 0.000 0.557 363 D N 1.587 122.159 120.400 0.286 0.000 2.342 363 D HA -0.002 4.636 4.640 -0.002 0.000 0.260 363 D C 0.477 176.919 176.300 0.237 0.000 1.278 363 D CA 0.349 54.484 54.000 0.225 0.000 0.910 363 D CB 0.930 41.855 40.800 0.209 0.000 1.079 363 D HN 0.012 nan 8.370 nan 0.000 0.496 364 K N 1.322 121.805 120.400 0.139 0.000 2.280 364 K HA -0.123 4.196 4.320 -0.002 0.000 0.202 364 K C 1.893 178.523 176.600 0.051 0.000 1.047 364 K CA 1.380 57.729 56.287 0.104 0.000 0.942 364 K CB 0.021 32.559 32.500 0.064 0.000 0.739 364 K HN 0.530 nan 8.250 nan 0.000 0.457 365 T N -0.836 113.735 114.554 0.028 0.000 3.007 365 T HA -0.035 4.313 4.350 -0.002 0.000 0.270 365 T C 1.676 176.322 174.700 -0.090 0.000 1.107 365 T CA 0.666 62.754 62.100 -0.021 0.000 1.118 365 T CB -0.007 68.853 68.868 -0.014 0.000 0.889 365 T HN -0.024 nan 8.240 nan 0.000 0.506 366 I N -1.443 119.044 120.570 -0.139 0.000 2.947 366 I HA 0.254 4.422 4.170 -0.002 0.000 0.263 366 I C 1.565 177.374 176.117 -0.513 0.000 1.130 366 I CA 0.465 61.526 61.300 -0.399 0.000 1.448 366 I CB -0.728 36.906 38.000 -0.610 0.000 1.222 366 I HN 0.328 nan 8.210 nan 0.000 0.453 367 W N 1.579 122.834 121.300 -0.075 0.000 3.107 367 W HA 0.450 5.115 4.660 0.007 0.000 0.293 367 W C 1.268 177.731 176.519 -0.095 0.000 1.239 367 W CA 0.828 58.104 57.345 -0.114 0.000 1.653 367 W CB 0.172 29.561 29.460 -0.118 0.000 1.068 367 W HN 0.242 nan 8.180 nan 0.000 0.615 368 G N 0.926 109.776 108.800 0.082 0.000 2.685 368 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.387 368 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.387 368 G C 0.043 174.983 174.900 0.066 0.000 1.324 368 G CA -0.158 44.971 45.100 0.049 0.000 0.878 368 G HN 0.004 nan 8.290 nan 0.000 0.527 369 D N 0.397 120.822 120.400 0.040 0.000 2.277 369 D HA 0.021 4.660 4.640 -0.002 0.000 0.208 369 D C 1.727 178.048 176.300 0.034 0.000 0.962 369 D CA 1.435 55.457 54.000 0.036 0.000 0.865 369 D CB -0.061 40.753 40.800 0.025 0.000 0.939 369 D HN 0.600 nan 8.370 nan 0.000 0.510 370 D N 0.618 121.038 120.400 0.033 0.000 2.676 370 D HA -0.062 4.576 4.640 -0.002 0.000 0.239 370 D C 1.659 177.961 176.300 0.004 0.000 1.213 370 D CA -0.061 53.951 54.000 0.021 0.000 0.835 370 D CB -0.401 40.409 40.800 0.017 0.000 1.009 370 D HN 0.096 nan 8.370 nan 0.000 0.479 371 V N -2.346 117.572 119.914 0.007 0.000 2.759 371 V HA -0.123 3.996 4.120 -0.002 0.000 0.256 371 V C 1.681 177.720 176.094 -0.092 0.000 1.080 371 V CA 1.046 63.319 62.300 -0.045 0.000 1.101 371 V CB -0.482 31.328 31.823 -0.022 0.000 0.698 371 V HN 0.051 nan 8.190 nan 0.000 0.477 372 E N 0.680 120.858 120.200 -0.036 0.000 2.481 372 E HA 0.103 4.452 4.350 -0.002 0.000 0.195 372 E C 0.634 177.245 176.600 0.019 0.000 1.047 372 E CA 0.071 56.461 56.400 -0.016 0.000 0.867 372 E CB 0.091 29.810 29.700 0.031 0.000 0.858 372 E HN 0.791 nan 8.360 nan 0.000 0.513 373 E N 0.283 120.485 120.200 0.003 0.000 2.366 373 E HA 0.108 4.456 4.350 -0.002 0.000 0.266 373 E C -0.647 175.951 176.600 -0.002 0.000 1.051 373 E CA -0.389 56.035 56.400 0.040 0.000 0.884 373 E CB 0.735 30.453 29.700 0.029 0.000 1.006 373 E HN -0.092 nan 8.360 nan 0.000 0.417 374 F N 3.231 123.121 119.950 -0.100 0.000 2.335 374 F HA 0.237 4.764 4.527 -0.000 0.000 0.365 374 F C -0.090 175.660 175.800 -0.084 0.000 1.122 374 F CA -0.400 57.473 58.000 -0.211 0.000 1.151 374 F CB 0.278 39.155 39.000 -0.205 0.000 1.282 374 F HN 0.197 nan 8.300 nan 0.000 0.513 375 R N 7.928 128.138 120.500 -0.483 0.000 2.487 375 R HA 0.350 4.689 4.340 -0.002 0.000 0.288 375 R C -2.326 173.750 176.300 -0.375 0.000 1.394 375 R CA -1.678 54.242 56.100 -0.300 0.000 1.155 375 R CB 1.089 31.316 30.300 -0.122 0.000 1.156 375 R HN 0.282 nan 8.270 nan 0.000 0.553 376 P HA -0.158 nan 4.420 nan 0.000 0.218 376 P C 0.170 177.397 177.300 -0.122 0.000 1.146 376 P CA 1.148 64.009 63.100 -0.398 0.000 0.813 376 P CB 0.387 31.708 31.700 -0.633 0.000 0.778 377 E N -0.848 119.330 120.200 -0.037 0.000 2.333 377 E HA -0.123 4.225 4.350 -0.002 0.000 0.198 377 E C 1.884 178.473 176.600 -0.018 0.000 1.007 377 E CA 0.516 56.941 56.400 0.042 0.000 0.845 377 E CB -0.581 29.168 29.700 0.081 0.000 0.766 377 E HN 0.216 nan 8.360 nan 0.000 0.507 378 R N -0.534 119.915 120.500 -0.085 0.000 2.154 378 R HA -0.161 4.177 4.340 -0.002 0.000 0.248 378 R C 0.802 176.892 176.300 -0.350 0.000 1.155 378 R CA 1.174 57.151 56.100 -0.204 0.000 0.979 378 R CB -0.276 29.824 30.300 -0.333 0.000 0.869 378 R HN 0.226 nan 8.270 nan 0.000 0.452 379 F N 0.088 119.970 119.950 -0.112 0.000 2.645 379 F HA 0.129 4.653 4.527 -0.004 0.000 0.300 379 F C 1.633 177.392 175.800 -0.068 0.000 1.115 379 F CA -0.067 57.864 58.000 -0.116 0.000 1.355 379 F CB 0.233 39.119 39.000 -0.190 0.000 1.026 379 F HN -0.016 nan 8.300 nan 0.000 0.536 380 E N 0.576 120.809 120.200 0.055 0.000 2.077 380 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 380 E C 0.063 176.687 176.600 0.039 0.000 0.989 380 E CA 0.968 57.403 56.400 0.059 0.000 0.800 380 E CB -0.044 29.683 29.700 0.045 0.000 0.746 380 E HN 0.402 nan 8.360 nan 0.000 0.452 381 N N 0.382 119.082 118.700 0.001 0.000 2.841 381 N HA 0.101 4.840 4.740 -0.002 0.000 0.257 381 N C -2.292 173.200 175.510 -0.029 0.000 1.396 381 N CA -0.886 52.159 53.050 -0.009 0.000 0.823 381 N CB 1.564 40.036 38.487 -0.026 0.000 1.162 381 N HN -0.029 nan 8.380 nan 0.000 0.503 382 P HA -0.138 nan 4.420 nan 0.000 0.225 382 P C 1.258 178.551 177.300 -0.012 0.000 1.148 382 P CA 0.927 64.037 63.100 0.017 0.000 0.779 382 P CB 0.229 31.988 31.700 0.099 0.000 0.780 383 S N -0.435 115.258 115.700 -0.012 0.000 2.474 383 S HA -0.000 4.468 4.470 -0.002 0.000 0.235 383 S C 1.947 176.512 174.600 -0.059 0.000 0.997 383 S CA 0.782 58.968 58.200 -0.023 0.000 0.949 383 S CB -1.072 62.120 63.200 -0.013 0.000 0.766 383 S HN 0.131 nan 8.310 nan 0.000 0.517 384 A N 1.123 123.892 122.820 -0.085 0.000 2.119 384 A HA 0.359 4.678 4.320 -0.002 0.000 0.217 384 A C 0.931 178.407 177.584 -0.181 0.000 1.153 384 A CA 0.080 52.045 52.037 -0.121 0.000 0.692 384 A CB -0.585 18.337 19.000 -0.130 0.000 0.799 384 A HN 0.630 nan 8.150 nan 0.000 0.458 385 I N 1.726 122.176 120.570 -0.200 0.000 2.471 385 I HA 0.153 4.322 4.170 -0.002 0.000 0.286 385 I C -2.041 173.960 176.117 -0.193 0.000 1.079 385 I CA -1.824 59.302 61.300 -0.289 0.000 1.398 385 I CB 0.713 38.548 38.000 -0.274 0.000 1.403 385 I HN 0.080 nan 8.210 nan 0.000 0.530 386 P HA 0.052 nan 4.420 nan 0.000 0.271 386 P C -0.735 176.505 177.300 -0.100 0.000 1.233 386 P CA -0.430 62.586 63.100 -0.140 0.000 0.789 386 P CB 0.383 31.998 31.700 -0.142 0.000 0.951 387 Q N 0.789 120.527 119.800 -0.103 0.000 2.361 387 Q HA -0.036 4.303 4.340 -0.002 0.000 0.276 387 Q C 0.161 176.093 176.000 -0.115 0.000 1.022 387 Q CA 0.372 56.049 55.803 -0.210 0.000 0.898 387 Q CB -0.012 28.556 28.738 -0.283 0.000 1.246 387 Q HN 0.551 nan 8.270 nan 0.000 0.410 388 H N -0.449 118.681 119.070 0.099 0.000 2.958 388 H HA -0.231 4.330 4.556 0.009 0.000 0.274 388 H C 0.660 176.086 175.328 0.164 0.000 1.184 388 H CA 0.835 56.959 56.048 0.127 0.000 1.143 388 H CB -1.643 28.172 29.762 0.089 0.000 1.297 388 H HN 0.742 nan 8.280 nan 0.000 0.356 389 A N -0.188 122.772 122.820 0.234 0.000 2.021 389 A HA 0.171 4.490 4.320 -0.002 0.000 0.216 389 A C 0.692 178.631 177.584 0.591 0.000 1.163 389 A CA 0.737 52.943 52.037 0.280 0.000 0.676 389 A CB 0.306 19.314 19.000 0.014 0.000 0.818 389 A HN 0.171 nan 8.150 nan 0.000 0.453 390 F N 0.641 120.822 119.950 0.384 0.000 2.500 390 F HA 0.536 5.058 4.527 -0.008 0.000 0.349 390 F C -0.538 175.535 175.800 0.456 0.000 1.127 390 F CA -1.313 56.957 58.000 0.451 0.000 0.998 390 F CB 1.418 40.672 39.000 0.423 0.000 1.237 390 F HN -0.173 nan 8.300 nan 0.000 0.439 391 K N 7.585 128.168 120.400 0.305 0.000 3.309 391 K HA 0.243 4.562 4.320 -0.002 0.000 0.187 391 K C -2.376 174.195 176.600 -0.049 0.000 1.085 391 K CA -1.051 55.304 56.287 0.114 0.000 0.867 391 K CB 0.867 33.544 32.500 0.296 0.000 0.846 391 K HN 0.358 nan 8.250 nan 0.000 0.522 392 P HA -0.002 nan 4.420 nan 0.000 0.233 392 P C 0.271 177.217 177.300 -0.590 0.000 1.167 392 P CA 0.532 63.356 63.100 -0.460 0.000 0.770 392 P CB 0.066 31.312 31.700 -0.757 0.000 0.837 393 F N -0.047 119.821 119.950 -0.136 0.000 2.735 393 F HA 0.454 4.978 4.527 -0.005 0.000 0.304 393 F C 1.674 177.315 175.800 -0.265 0.000 1.119 393 F CA 0.262 58.181 58.000 -0.135 0.000 1.280 393 F CB 0.017 38.962 39.000 -0.091 0.000 0.994 393 F HN 0.025 nan 8.300 nan 0.000 0.520 394 G N 1.571 110.178 108.800 -0.321 0.000 2.593 394 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.237 394 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.237 394 G C -0.897 173.624 174.900 -0.632 0.000 1.312 394 G CA -0.301 44.232 45.100 -0.946 0.000 0.896 394 G HN 0.490 nan 8.290 nan 0.000 0.574 395 N N -0.280 118.041 118.700 -0.632 0.000 2.308 395 N HA 0.686 5.425 4.740 -0.002 0.000 0.283 395 N C 0.526 175.923 175.510 -0.189 0.000 1.105 395 N CA 1.706 54.586 53.050 -0.283 0.000 0.840 395 N CB 1.499 39.852 38.487 -0.222 0.000 1.633 395 N HN 2.495 nan 8.380 nan 0.000 0.476 396 G N 2.019 110.781 108.800 -0.062 0.000 2.552 396 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.265 396 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.265 396 G C 0.591 175.463 174.900 -0.046 0.000 1.234 396 G CA 0.606 45.685 45.100 -0.034 0.000 0.944 396 G HN 0.857 nan 8.290 nan 0.000 0.568 397 Q N -0.241 119.529 119.800 -0.049 0.000 2.437 397 Q HA 0.075 4.414 4.340 -0.002 0.000 0.210 397 Q C 1.769 177.679 176.000 -0.149 0.000 0.972 397 Q CA 1.356 57.149 55.803 -0.017 0.000 0.903 397 Q CB 0.075 28.854 28.738 0.069 0.000 0.967 397 Q HN 0.409 nan 8.270 nan 0.000 0.486 398 R N 0.618 120.955 120.500 -0.272 0.000 2.466 398 R HA 0.403 4.742 4.340 -0.002 0.000 0.279 398 R C 0.079 176.189 176.300 -0.316 0.000 0.976 398 R CA 0.330 56.205 56.100 -0.375 0.000 1.081 398 R CB 0.096 30.090 30.300 -0.509 0.000 1.215 398 R HN 0.317 nan 8.270 nan 0.000 0.546 399 A N 0.542 123.236 122.820 -0.210 0.000 2.366 399 A HA 0.048 4.366 4.320 -0.002 0.000 0.250 399 A C 0.365 177.872 177.584 -0.129 0.000 1.099 399 A CA -0.329 51.601 52.037 -0.179 0.000 0.794 399 A CB 0.285 19.235 19.000 -0.084 0.000 1.056 399 A HN 0.463 nan 8.150 nan 0.000 0.499 400 C N 1.790 121.042 119.300 -0.081 0.000 2.633 400 C HA 0.149 4.607 4.460 -0.002 0.000 0.415 400 C C 1.696 176.629 174.990 -0.095 0.000 1.393 400 C CA 0.242 59.230 59.018 -0.049 0.000 1.700 400 C CB -1.791 26.037 27.740 0.146 0.000 2.541 400 C HN 0.766 nan 8.230 nan 0.000 0.603 401 I N 4.372 124.862 120.570 -0.133 0.000 2.928 401 I HA 0.132 4.300 4.170 -0.002 0.000 0.266 401 I C 1.853 177.620 176.117 -0.584 0.000 1.234 401 I CA 1.425 62.587 61.300 -0.229 0.000 1.483 401 I CB -0.035 37.880 38.000 -0.143 0.000 1.097 401 I HN 0.908 nan 8.210 nan 0.000 0.455 402 G N -0.079 108.448 108.800 -0.454 0.000 3.393 402 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.255 402 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.255 402 G C 1.164 176.031 174.900 -0.055 0.000 1.097 402 G CA -0.092 44.761 45.100 -0.411 0.000 0.780 402 G HN 0.423 nan 8.290 nan 0.000 0.540 403 Q N 0.040 119.713 119.800 -0.210 0.000 2.112 403 Q HA -0.202 4.137 4.340 -0.002 0.000 0.206 403 Q C 2.172 178.050 176.000 -0.203 0.000 0.987 403 Q CA 1.465 56.962 55.803 -0.509 0.000 0.858 403 Q CB 0.017 28.167 28.738 -0.980 0.000 0.905 403 Q HN 0.329 nan 8.270 nan 0.000 0.420 404 Q N -0.581 119.212 119.800 -0.013 0.000 2.230 404 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 404 Q C 1.758 177.930 176.000 0.285 0.000 0.963 404 Q CA 0.828 56.706 55.803 0.124 0.000 0.866 404 Q CB -0.289 28.551 28.738 0.169 0.000 0.931 404 Q HN 0.426 nan 8.270 nan 0.000 0.452 405 F N 1.383 121.476 119.950 0.237 0.000 2.102 405 F HA -0.193 4.332 4.527 -0.004 0.000 0.298 405 F C 2.150 178.107 175.800 0.261 0.000 1.105 405 F CA 1.559 59.748 58.000 0.315 0.000 1.239 405 F CB -0.211 39.027 39.000 0.398 0.000 0.991 405 F HN 0.060 nan 8.300 nan 0.000 0.474 406 A N 0.424 123.529 122.820 0.475 0.000 1.898 406 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 406 A C 2.248 179.984 177.584 0.254 0.000 1.181 406 A CA 1.724 53.991 52.037 0.384 0.000 0.620 406 A CB -1.173 18.071 19.000 0.407 0.000 0.819 406 A HN 0.483 nan 8.150 nan 0.000 0.442 407 L N -1.722 119.634 121.223 0.222 0.000 2.141 407 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 407 L C 2.595 179.553 176.870 0.145 0.000 1.094 407 L CA 1.641 56.590 54.840 0.182 0.000 0.763 407 L CB -0.577 41.570 42.059 0.146 0.000 0.908 407 L HN 0.608 nan 8.230 nan 0.000 0.437 408 H N -0.017 119.088 119.070 0.059 0.000 2.363 408 H HA -0.174 4.380 4.556 -0.003 0.000 0.301 408 H C 2.249 177.576 175.328 -0.001 0.000 1.074 408 H CA 1.831 57.893 56.048 0.023 0.000 1.354 408 H CB 0.273 30.062 29.762 0.045 0.000 1.397 408 H HN 0.288 nan 8.280 nan 0.000 0.516 409 E N -0.093 120.118 120.200 0.018 0.000 2.031 409 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 409 E C 2.244 178.841 176.600 -0.005 0.000 0.994 409 E CA 1.091 57.461 56.400 -0.049 0.000 0.800 409 E CB -0.260 29.404 29.700 -0.061 0.000 0.752 409 E HN 0.554 nan 8.360 nan 0.000 0.447 410 A N 0.114 122.971 122.820 0.061 0.000 1.969 410 A HA -0.129 4.189 4.320 -0.002 0.000 0.218 410 A C 2.345 179.959 177.584 0.050 0.000 1.169 410 A CA 1.879 53.967 52.037 0.086 0.000 0.635 410 A CB -0.744 18.341 19.000 0.142 0.000 0.810 410 A HN 0.352 nan 8.150 nan 0.000 0.445 411 T N 0.119 114.675 114.554 0.004 0.000 2.812 411 T HA -0.096 4.253 4.350 -0.002 0.000 0.264 411 T C 1.845 176.516 174.700 -0.049 0.000 1.042 411 T CA 1.350 63.440 62.100 -0.017 0.000 1.140 411 T CB -0.368 68.468 68.868 -0.054 0.000 0.870 411 T HN 0.361 nan 8.240 nan 0.000 0.445 412 L N 1.473 122.615 121.223 -0.135 0.000 1.989 412 L HA -0.068 4.270 4.340 -0.002 0.000 0.211 412 L C 2.376 179.237 176.870 -0.016 0.000 1.071 412 L CA 1.746 56.522 54.840 -0.107 0.000 0.749 412 L CB -0.843 41.110 42.059 -0.176 0.000 0.890 412 L HN 0.068 nan 8.230 nan 0.000 0.431 413 V N -0.697 119.215 119.914 -0.003 0.000 2.379 413 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 413 V C 2.466 178.610 176.094 0.083 0.000 1.044 413 V CA 1.536 63.854 62.300 0.029 0.000 1.036 413 V CB -0.532 31.308 31.823 0.028 0.000 0.664 413 V HN 0.510 nan 8.190 nan 0.000 0.453 414 L N 1.271 122.549 121.223 0.091 0.000 2.083 414 L HA 0.001 4.340 4.340 -0.002 0.000 0.209 414 L C 2.313 179.273 176.870 0.150 0.000 1.083 414 L CA 2.330 57.246 54.840 0.127 0.000 0.752 414 L CB -1.312 40.819 42.059 0.119 0.000 0.899 414 L HN 0.273 nan 8.230 nan 0.000 0.433 415 G N -0.678 108.190 108.800 0.113 0.000 2.459 415 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.217 415 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.217 415 G C 1.560 176.548 174.900 0.148 0.000 1.183 415 G CA 1.139 46.308 45.100 0.116 0.000 0.776 415 G HN 0.409 nan 8.290 nan 0.000 0.552 416 M N -0.224 119.469 119.600 0.156 0.000 2.117 416 M HA 0.015 4.494 4.480 -0.002 0.000 0.262 416 M C 2.755 179.271 176.300 0.361 0.000 1.065 416 M CA 1.383 56.825 55.300 0.237 0.000 1.114 416 M CB -0.333 32.376 32.600 0.182 0.000 1.361 416 M HN 0.209 nan 8.290 nan 0.000 0.408 417 M N -0.175 119.651 119.600 0.377 0.000 2.117 417 M HA -0.205 4.273 4.480 -0.002 0.000 0.262 417 M C 1.986 178.716 176.300 0.717 0.000 1.065 417 M CA 1.590 57.296 55.300 0.677 0.000 1.114 417 M CB -0.390 32.572 32.600 0.604 0.000 1.361 417 M HN 0.267 nan 8.290 nan 0.000 0.408 418 L N -0.473 121.022 121.223 0.453 0.000 2.240 418 L HA -0.115 4.223 4.340 -0.002 0.000 0.211 418 L C 2.483 179.487 176.870 0.224 0.000 1.106 418 L CA 0.807 55.879 54.840 0.388 0.000 0.793 418 L CB -0.425 41.795 42.059 0.268 0.000 0.927 418 L HN 0.278 nan 8.230 nan 0.000 0.446 419 K N -0.847 119.628 120.400 0.124 0.000 2.103 419 K HA -0.142 4.177 4.320 -0.002 0.000 0.204 419 K C 1.880 178.331 176.600 -0.248 0.000 1.052 419 K CA 1.100 57.332 56.287 -0.092 0.000 0.945 419 K CB 0.111 32.485 32.500 -0.210 0.000 0.722 419 K HN 0.371 nan 8.250 nan 0.000 0.443 420 H N -1.604 117.422 119.070 -0.073 0.000 2.654 420 H HA 0.161 4.715 4.556 -0.002 0.000 0.264 420 H C -0.367 174.480 175.328 -0.802 0.000 0.954 420 H CA 0.384 56.157 56.048 -0.458 0.000 1.199 420 H CB 0.491 29.868 29.762 -0.641 0.000 1.446 420 H HN -0.002 nan 8.280 nan 0.000 0.516 421 F N 0.288 120.281 119.950 0.072 0.000 2.613 421 F HA 0.292 4.818 4.527 -0.003 0.000 0.314 421 F C -0.090 175.552 175.800 -0.262 0.000 1.075 421 F CA -1.144 56.739 58.000 -0.194 0.000 0.945 421 F CB 1.707 40.368 39.000 -0.566 0.000 1.310 421 F HN -0.243 nan 8.300 nan 0.000 0.467 422 D N 1.183 121.527 120.400 -0.094 0.000 2.163 422 D HA 0.408 5.047 4.640 -0.002 0.000 0.248 422 D C -1.079 175.049 176.300 -0.286 0.000 1.035 422 D CA 0.003 53.961 54.000 -0.070 0.000 0.872 422 D CB 1.774 42.569 40.800 -0.008 0.000 1.183 422 D HN 0.152 nan 8.370 nan 0.000 0.445 423 F N 0.685 120.684 119.950 0.081 0.000 2.492 423 F HA 0.295 4.821 4.527 -0.002 0.000 0.327 423 F C 0.773 176.579 175.800 0.009 0.000 1.079 423 F CA -0.778 57.230 58.000 0.012 0.000 0.967 423 F CB 1.865 40.873 39.000 0.012 0.000 1.169 423 F HN 0.120 nan 8.300 nan 0.000 0.472 424 E N 1.320 121.606 120.200 0.143 0.000 2.234 424 E HA 0.146 4.494 4.350 -0.002 0.000 0.266 424 E C -1.622 175.079 176.600 0.169 0.000 0.877 424 E CA -0.729 55.742 56.400 0.118 0.000 0.758 424 E CB 1.555 31.288 29.700 0.054 0.000 1.170 424 E HN 0.567 nan 8.360 nan 0.000 0.415 425 D N 3.517 124.012 120.400 0.160 0.000 2.619 425 D HA -0.022 4.617 4.640 -0.002 0.000 0.224 425 D C 1.011 177.385 176.300 0.124 0.000 1.133 425 D CA -0.089 54.011 54.000 0.167 0.000 1.017 425 D CB -0.026 40.848 40.800 0.123 0.000 1.077 425 D HN 0.570 nan 8.370 nan 0.000 0.503 426 H N 0.670 119.743 119.070 0.005 0.000 2.491 426 H HA -0.079 4.476 4.556 -0.002 0.000 0.290 426 H C 1.095 176.418 175.328 -0.009 0.000 1.050 426 H CA 1.482 57.522 56.048 -0.013 0.000 1.309 426 H CB -0.738 28.999 29.762 -0.042 0.000 1.392 426 H HN 0.313 nan 8.280 nan 0.000 0.554 427 T N -2.552 111.721 114.554 -0.468 0.000 3.069 427 T HA 0.039 4.387 4.350 -0.002 0.000 0.252 427 T C 0.552 175.198 174.700 -0.091 0.000 1.053 427 T CA 0.087 61.999 62.100 -0.314 0.000 0.964 427 T CB -0.602 68.043 68.868 -0.371 0.000 1.005 427 T HN 0.323 nan 8.240 nan 0.000 0.532 428 N N 1.392 120.077 118.700 -0.025 0.000 2.667 428 N HA -0.235 4.503 4.740 -0.002 0.000 0.263 428 N C -0.581 174.963 175.510 0.056 0.000 1.038 428 N CA 0.175 53.237 53.050 0.021 0.000 0.749 428 N CB -2.250 36.234 38.487 -0.006 0.000 0.892 428 N HN 0.790 nan 8.380 nan 0.000 0.546 429 Y N 0.649 120.944 120.300 -0.009 0.000 2.717 429 Y HA 0.176 4.724 4.550 -0.003 0.000 0.330 429 Y C 0.667 176.584 175.900 0.029 0.000 1.217 429 Y CA -0.160 57.954 58.100 0.025 0.000 1.506 429 Y CB 0.508 39.061 38.460 0.155 0.000 1.268 429 Y HN 0.369 nan 8.280 nan 0.000 0.561 430 E N 5.939 125.746 120.200 -0.656 0.000 2.130 430 E HA 0.258 4.606 4.350 -0.002 0.000 0.284 430 E C -1.357 174.560 176.600 -1.138 0.000 1.018 430 E CA -0.782 55.243 56.400 -0.625 0.000 0.817 430 E CB 0.435 29.927 29.700 -0.347 0.000 1.078 430 E HN 0.716 nan 8.360 nan 0.000 0.396 431 L N 4.591 125.342 121.223 -0.787 0.000 2.578 431 L HA 0.147 4.485 4.340 -0.002 0.000 0.279 431 L C -0.788 175.772 176.870 -0.517 0.000 1.227 431 L CA 1.060 55.441 54.840 -0.765 0.000 0.900 431 L CB 0.404 42.075 42.059 -0.646 0.000 1.144 431 L HN 0.562 nan 8.230 nan 0.000 0.496 432 D N 5.387 125.559 120.400 -0.381 0.000 2.479 432 D HA 0.295 4.933 4.640 -0.002 0.000 0.246 432 D C -0.968 175.205 176.300 -0.212 0.000 1.336 432 D CA -0.222 53.636 54.000 -0.236 0.000 0.967 432 D CB 0.604 41.311 40.800 -0.155 0.000 1.275 432 D HN 0.453 nan 8.370 nan 0.000 0.577 433 I N 3.396 123.813 120.570 -0.255 0.000 2.304 433 I HA 0.225 4.394 4.170 -0.002 0.000 0.291 433 I C 0.620 176.641 176.117 -0.161 0.000 1.018 433 I CA -0.727 60.419 61.300 -0.257 0.000 1.260 433 I CB 1.119 38.882 38.000 -0.395 0.000 1.390 433 I HN 0.161 nan 8.210 nan 0.000 0.475 434 K N 7.055 127.378 120.400 -0.128 0.000 2.205 434 K HA 0.300 4.619 4.320 -0.002 0.000 0.279 434 K C -0.540 176.028 176.600 -0.054 0.000 1.027 434 K CA -0.372 55.867 56.287 -0.080 0.000 0.932 434 K CB 0.845 33.303 32.500 -0.070 0.000 1.032 434 K HN 0.515 nan 8.250 nan 0.000 0.466 435 E N 2.505 122.684 120.200 -0.036 0.000 2.158 435 E HA 0.149 4.497 4.350 -0.002 0.000 0.271 435 E C -0.867 175.729 176.600 -0.006 0.000 0.911 435 E CA -0.672 55.721 56.400 -0.012 0.000 0.767 435 E CB 1.780 31.476 29.700 -0.007 0.000 1.120 435 E HN 0.689 nan 8.360 nan 0.000 0.405 436 T N 0.923 115.479 114.554 0.003 0.000 3.658 436 T HA 0.309 4.657 4.350 -0.002 0.000 0.245 436 T C 0.846 175.559 174.700 0.020 0.000 1.292 436 T CA -0.436 61.669 62.100 0.009 0.000 1.598 436 T CB -0.487 68.380 68.868 -0.001 0.000 0.861 436 T HN 0.622 nan 8.240 nan 0.000 0.663 437 L N -0.836 120.402 121.223 0.026 0.000 3.412 437 L HA -0.282 4.057 4.340 -0.002 0.000 0.253 437 L C 1.478 178.366 176.870 0.029 0.000 4.367 437 L CA 2.061 56.918 54.840 0.028 0.000 0.793 437 L CB -2.723 39.352 42.059 0.027 0.000 3.488 437 L HN 0.772 nan 8.230 nan 0.000 0.786 438 T N 0.557 115.122 114.554 0.019 0.000 2.726 438 T HA 0.584 4.933 4.350 -0.002 0.000 0.294 438 T C -0.148 174.586 174.700 0.056 0.000 1.013 438 T CA -0.658 61.463 62.100 0.035 0.000 0.996 438 T CB 1.321 70.195 68.868 0.009 0.000 1.016 438 T HN 0.254 nan 8.240 nan 0.000 0.529 439 L N 0.702 121.991 121.223 0.111 0.000 2.346 439 L HA 0.741 5.080 4.340 -0.002 0.000 0.274 439 L C -0.093 176.887 176.870 0.182 0.000 1.007 439 L CA -0.989 53.946 54.840 0.159 0.000 0.818 439 L CB 2.029 44.247 42.059 0.264 0.000 1.284 439 L HN 0.827 nan 8.230 nan 0.000 0.424 440 K N 3.166 123.558 120.400 -0.014 0.000 2.568 440 K HA 0.531 4.850 4.320 -0.002 0.000 0.273 440 K C -2.869 173.424 176.600 -0.511 0.000 0.951 440 K CA -1.459 54.636 56.287 -0.321 0.000 0.854 440 K CB 2.935 35.331 32.500 -0.174 0.000 1.424 440 K HN 0.108 nan 8.250 nan 0.000 0.427 441 P HA 0.069 nan 4.420 nan 0.000 0.271 441 P C -1.452 175.707 177.300 -0.235 0.000 1.218 441 P CA -0.045 62.730 63.100 -0.542 0.000 0.780 441 P CB 0.741 32.050 31.700 -0.652 0.000 0.901 442 E N 0.990 121.134 120.200 -0.093 0.000 2.187 442 E HA 0.465 4.814 4.350 -0.002 0.000 0.268 442 E C 0.552 177.198 176.600 0.077 0.000 0.896 442 E CA -0.588 55.795 56.400 -0.029 0.000 0.766 442 E CB 0.409 30.090 29.700 -0.031 0.000 1.142 442 E HN 0.662 nan 8.360 nan 0.000 0.408 443 G N 3.702 112.518 108.800 0.026 0.000 2.179 443 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.260 443 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.260 443 G C -0.191 174.646 174.900 -0.105 0.000 0.977 443 G CA 0.159 45.290 45.100 0.052 0.000 0.641 443 G HN 0.499 nan 8.290 nan 0.000 0.533 444 F N 2.539 122.132 119.950 -0.594 0.000 2.506 444 F HA 0.526 5.052 4.527 -0.002 0.000 0.371 444 F C 0.528 176.032 175.800 -0.493 0.000 1.078 444 F CA -0.914 56.418 58.000 -1.113 0.000 1.195 444 F CB 0.837 39.242 39.000 -0.993 0.000 1.099 444 F HN 0.601 nan 8.300 nan 0.000 0.548 445 V N 5.956 125.549 119.914 -0.534 0.000 2.876 445 V HA 0.910 5.029 4.120 -0.002 0.000 0.312 445 V C -0.855 175.047 176.094 -0.320 0.000 1.085 445 V CA -0.600 61.470 62.300 -0.382 0.000 0.945 445 V CB 1.015 32.736 31.823 -0.171 0.000 1.017 445 V HN 0.912 nan 8.190 nan 0.000 0.428 446 V N 0.286 120.059 119.914 -0.236 0.000 3.181 446 V HA 0.743 4.862 4.120 -0.002 0.000 0.308 446 V C -0.759 175.204 176.094 -0.218 0.000 1.214 446 V CA -1.052 61.196 62.300 -0.086 0.000 1.053 446 V CB 2.115 33.822 31.823 -0.192 0.000 1.069 446 V HN 1.009 nan 8.190 nan 0.000 0.441 447 K N 1.147 121.388 120.400 -0.264 0.000 2.164 447 K HA 0.867 5.185 4.320 -0.002 0.000 0.258 447 K C -0.619 175.792 176.600 -0.315 0.000 0.951 447 K CA -0.314 55.746 56.287 -0.380 0.000 0.844 447 K CB 2.106 34.347 32.500 -0.432 0.000 1.099 447 K HN 1.160 nan 8.250 nan 0.000 0.435 448 A N 2.843 125.391 122.820 -0.454 0.000 2.330 448 A HA 0.364 4.682 4.320 -0.002 0.000 0.313 448 A C -0.992 176.416 177.584 -0.294 0.000 1.124 448 A CA -0.654 51.023 52.037 -0.599 0.000 0.774 448 A CB 0.771 19.117 19.000 -1.089 0.000 1.198 448 A HN 0.673 nan 8.150 nan 0.000 0.465 449 K N 2.111 122.412 120.400 -0.165 0.000 2.240 449 K HA 0.393 4.712 4.320 -0.002 0.000 0.271 449 K C 0.087 176.752 176.600 0.108 0.000 1.018 449 K CA -0.189 56.087 56.287 -0.018 0.000 0.874 449 K CB 1.002 33.475 32.500 -0.043 0.000 1.098 449 K HN 0.694 nan 8.250 nan 0.000 0.458 450 S N 3.071 118.872 115.700 0.168 0.000 2.549 450 S HA 0.030 4.499 4.470 -0.002 0.000 0.286 450 S C 0.633 175.200 174.600 -0.055 0.000 1.314 450 S CA 0.154 58.383 58.200 0.047 0.000 1.062 450 S CB 0.466 63.687 63.200 0.035 0.000 0.865 450 S HN 0.639 nan 8.310 nan 0.000 0.498 451 K N 2.488 122.802 120.400 -0.143 0.000 2.487 451 K HA 0.110 4.429 4.320 -0.002 0.000 0.192 451 K C 0.022 176.574 176.600 -0.080 0.000 1.027 451 K CA -0.077 56.151 56.287 -0.099 0.000 1.054 451 K CB 0.063 32.495 32.500 -0.113 0.000 0.824 451 K HN 0.529 nan 8.250 nan 0.000 0.510 452 K N 0.520 120.872 120.400 -0.080 0.000 3.071 452 K HA -0.193 4.125 4.320 -0.002 0.000 0.265 452 K C -0.576 176.006 176.600 -0.029 0.000 1.060 452 K CA 0.815 57.076 56.287 -0.045 0.000 0.767 452 K CB -2.330 30.153 32.500 -0.029 0.000 1.241 452 K HN 0.316 nan 8.250 nan 0.000 0.486 453 I N 2.548 123.108 120.570 -0.018 0.000 2.312 453 I HA 0.132 4.301 4.170 -0.002 0.000 0.291 453 I C -1.520 174.659 176.117 0.103 0.000 1.031 453 I CA -2.084 59.222 61.300 0.010 0.000 1.293 453 I CB 0.769 38.707 38.000 -0.104 0.000 1.403 453 I HN -0.132 nan 8.210 nan 0.000 0.484 454 P HA 0.089 nan 4.420 nan 0.000 0.269 454 P C -0.831 176.523 177.300 0.090 0.000 1.209 454 P CA -0.320 62.805 63.100 0.041 0.000 0.776 454 P CB 0.881 32.592 31.700 0.018 0.000 0.876 455 L N 1.998 123.230 121.223 0.015 0.000 2.346 455 L HA 0.694 5.032 4.340 -0.002 0.000 0.276 455 L C 0.452 177.319 176.870 -0.005 0.000 1.006 455 L CA -0.364 54.467 54.840 -0.015 0.000 0.817 455 L CB 1.408 43.359 42.059 -0.180 0.000 1.272 455 L HN 0.522 nan 8.230 nan 0.000 0.421 456 G N 2.332 111.142 108.800 0.017 0.000 2.651 456 G HA2 0.443 4.402 3.960 -0.002 0.000 0.260 456 G HA3 0.443 4.402 3.960 -0.002 0.000 0.260 456 G C 0.009 174.908 174.900 -0.001 0.000 1.216 456 G CA -0.245 44.863 45.100 0.013 0.000 0.913 456 G HN 0.987 nan 8.290 nan 0.000 0.535 457 G N -1.313 107.491 108.800 0.006 0.000 2.594 457 G HA2 0.408 4.367 3.960 -0.002 0.000 0.243 457 G HA3 0.408 4.367 3.960 -0.002 0.000 0.243 457 G C 0.336 175.242 174.900 0.009 0.000 1.229 457 G CA -0.584 44.518 45.100 0.004 0.000 0.843 457 G HN 0.575 nan 8.290 nan 0.000 0.578 458 I N 0.000 120.574 120.570 0.006 0.000 2.984 458 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 458 I CA 0.000 61.307 61.300 0.012 0.000 1.566 458 I CB 0.000 38.005 38.000 0.008 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494