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 1pkl_1_D DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHXXXXXAN QTRILLVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.641 174.600 0.068 0.000 1.055 1 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 Q N 0.390 120.216 119.800 0.044 0.000 2.163 2 Q HA 0.176 4.516 4.340 0.000 0.000 0.198 2 Q C 2.162 178.210 176.000 0.080 0.000 0.954 2 Q CA 1.114 56.957 55.803 0.066 0.000 0.851 2 Q CB -0.211 28.535 28.738 0.013 0.000 0.928 2 Q HN 0.642 nan 8.270 nan 0.000 0.459 3 L N 0.545 121.789 121.223 0.035 0.000 2.079 3 L HA -0.160 4.180 4.340 0.000 0.000 0.210 3 L C 2.270 179.163 176.870 0.038 0.000 1.081 3 L CA 1.672 56.524 54.840 0.020 0.000 0.752 3 L CB -0.366 41.696 42.059 0.005 0.000 0.896 3 L HN 0.294 nan 8.230 nan 0.000 0.433 4 A N -1.191 121.663 122.820 0.057 0.000 1.930 4 A HA -0.287 4.033 4.320 0.000 0.000 0.217 4 A C 2.061 179.695 177.584 0.083 0.000 1.175 4 A CA 1.649 53.721 52.037 0.058 0.000 0.627 4 A CB -0.913 18.124 19.000 0.061 0.000 0.815 4 A HN 0.698 nan 8.150 nan 0.000 0.443 5 H N 0.665 119.748 119.070 0.021 0.000 2.353 5 H HA -0.087 4.470 4.556 0.000 0.000 0.300 5 H C 1.875 177.216 175.328 0.022 0.000 1.090 5 H CA 1.965 58.032 56.048 0.032 0.000 1.327 5 H CB -0.070 29.724 29.762 0.054 0.000 1.383 5 H HN 0.400 nan 8.280 nan 0.000 0.508 6 N N 0.290 119.008 118.700 0.030 0.000 2.205 6 N HA -0.125 4.615 4.740 0.000 0.000 0.186 6 N C 1.929 177.404 175.510 -0.057 0.000 1.015 6 N CA 1.146 54.176 53.050 -0.033 0.000 0.862 6 N CB -0.251 38.228 38.487 -0.013 0.000 0.986 6 N HN 0.433 nan 8.380 nan 0.000 0.429 7 L N 0.351 121.551 121.223 -0.038 0.000 2.201 7 L HA -0.086 4.254 4.340 0.000 0.000 0.212 7 L C 2.166 179.009 176.870 -0.045 0.000 1.105 7 L CA 1.411 56.233 54.840 -0.029 0.000 0.775 7 L CB -0.833 41.219 42.059 -0.011 0.000 0.913 7 L HN 0.289 nan 8.230 nan 0.000 0.440 8 T N -2.879 111.622 114.554 -0.090 0.000 3.081 8 T HA 0.185 4.535 4.350 0.000 0.000 0.255 8 T C 0.828 175.464 174.700 -0.108 0.000 1.113 8 T CA -0.154 61.889 62.100 -0.095 0.000 1.082 8 T CB -0.183 68.618 68.868 -0.112 0.000 0.939 8 T HN 0.039 nan 8.240 nan 0.000 0.506 9 L N 1.357 122.498 121.223 -0.136 0.000 2.475 9 L HA 0.578 4.918 4.340 0.000 0.000 0.253 9 L C 0.412 177.272 176.870 -0.017 0.000 1.198 9 L CA -0.612 54.173 54.840 -0.092 0.000 0.814 9 L CB 0.975 42.977 42.059 -0.096 0.000 1.134 9 L HN 0.178 nan 8.230 nan 0.000 0.478 10 S N -0.435 115.269 115.700 0.008 0.000 2.562 10 S HA 0.349 4.819 4.470 0.000 0.000 0.274 10 S C 0.222 174.821 174.600 -0.003 0.000 1.160 10 S CA -0.763 57.471 58.200 0.056 0.000 0.933 10 S CB 1.234 64.509 63.200 0.125 0.000 1.100 10 S HN 0.542 nan 8.310 nan 0.000 0.468 11 I N 0.874 121.365 120.570 -0.132 0.000 3.428 11 I HA 0.288 4.458 4.170 0.000 0.000 0.286 11 I C 0.433 176.304 176.117 -0.410 0.000 1.287 11 I CA 0.695 61.816 61.300 -0.299 0.000 1.396 11 I CB -0.346 37.405 38.000 -0.416 0.000 1.062 11 I HN 0.453 nan 8.210 nan 0.000 0.471 12 F N 1.372 121.329 119.950 0.012 0.000 2.732 12 F HA 0.262 4.789 4.527 0.000 0.000 0.303 12 F C 0.471 176.276 175.800 0.010 0.000 1.110 12 F CA -0.395 57.611 58.000 0.009 0.000 1.355 12 F CB -0.492 38.512 39.000 0.006 0.000 1.081 12 F HN 0.054 nan 8.300 nan 0.000 0.565 13 D N 1.315 121.784 120.400 0.115 0.000 2.340 13 D HA 0.232 4.872 4.640 0.000 0.000 0.251 13 D C -2.051 174.281 176.300 0.053 0.000 1.080 13 D CA -1.582 52.469 54.000 0.084 0.000 0.971 13 D CB 0.339 41.177 40.800 0.064 0.000 1.137 13 D HN -0.069 nan 8.370 nan 0.000 0.475 14 P HA 0.103 nan 4.420 nan 0.000 0.281 14 P C -0.478 176.845 177.300 0.039 0.000 1.252 14 P CA -0.496 62.628 63.100 0.039 0.000 0.778 14 P CB 0.730 32.453 31.700 0.039 0.000 0.895 15 V N 0.399 120.332 119.914 0.032 0.000 2.387 15 V HA 0.450 4.570 4.120 0.000 0.000 0.260 15 V C 0.788 176.913 176.094 0.053 0.000 1.054 15 V CA -1.195 61.128 62.300 0.039 0.000 0.967 15 V CB -0.356 31.481 31.823 0.023 0.000 1.036 15 V HN 0.678 nan 8.190 nan 0.000 0.481 16 A N 5.404 128.266 122.820 0.070 0.000 2.512 16 A HA 0.098 4.418 4.320 0.000 0.000 0.278 16 A C 1.051 178.704 177.584 0.115 0.000 1.128 16 A CA 0.210 52.301 52.037 0.090 0.000 0.818 16 A CB -0.601 18.457 19.000 0.096 0.000 1.044 16 A HN 1.167 nan 8.150 nan 0.000 0.526 17 N N 3.053 121.817 118.700 0.107 0.000 2.410 17 N HA 0.115 4.855 4.740 0.000 0.000 0.281 17 N C -1.033 174.604 175.510 0.211 0.000 1.241 17 N CA 0.300 53.417 53.050 0.112 0.000 0.998 17 N CB -0.169 38.359 38.487 0.069 0.000 1.376 17 N HN 0.544 nan 8.380 nan 0.000 0.490 18 Y N 1.492 121.826 120.300 0.058 0.000 2.399 18 Y HA 0.370 4.920 4.550 0.000 0.000 0.327 18 Y C -1.479 174.436 175.900 0.024 0.000 1.111 18 Y CA -1.201 56.938 58.100 0.064 0.000 1.047 18 Y CB 1.375 39.848 38.460 0.022 0.000 1.259 18 Y HN 0.536 nan 8.280 nan 0.000 0.434 19 R N 4.596 124.627 120.500 -0.782 0.000 2.393 19 R HA 0.760 5.100 4.340 0.000 0.000 0.315 19 R C -0.389 175.414 176.300 -0.829 0.000 0.952 19 R CA 0.332 56.080 56.100 -0.587 0.000 0.842 19 R CB 1.514 31.648 30.300 -0.276 0.000 1.163 19 R HN 0.883 nan 8.270 nan 0.000 0.450 20 A N 4.096 126.565 122.820 -0.586 0.000 1.935 20 A HA 0.248 4.569 4.320 0.000 0.000 0.214 20 A C 0.904 178.379 177.584 -0.182 0.000 1.178 20 A CA 0.820 52.657 52.037 -0.333 0.000 0.640 20 A CB -0.171 18.759 19.000 -0.116 0.000 0.825 20 A HN 0.761 nan 8.150 nan 0.000 0.447 21 A N 0.502 123.223 122.820 -0.166 0.000 2.425 21 A HA 0.504 4.824 4.320 0.000 0.000 0.242 21 A C 0.241 177.769 177.584 -0.092 0.000 1.077 21 A CA -0.155 51.813 52.037 -0.115 0.000 0.781 21 A CB 0.158 19.088 19.000 -0.115 0.000 1.020 21 A HN 0.380 nan 8.150 nan 0.000 0.494 22 R N 0.436 120.901 120.500 -0.058 0.000 2.664 22 R HA 0.603 4.943 4.340 0.000 0.000 0.286 22 R C -1.040 175.248 176.300 -0.020 0.000 0.967 22 R CA -0.534 55.547 56.100 -0.032 0.000 0.933 22 R CB 1.237 31.530 30.300 -0.011 0.000 1.146 22 R HN 0.676 nan 8.270 nan 0.000 0.468 23 I N 3.420 123.987 120.570 -0.005 0.000 2.378 23 I HA 0.411 4.581 4.170 0.000 0.000 0.291 23 I C 0.103 176.238 176.117 0.029 0.000 0.992 23 I CA -0.613 60.691 61.300 0.007 0.000 1.154 23 I CB 1.459 39.462 38.000 0.006 0.000 1.315 23 I HN 0.287 nan 8.210 nan 0.000 0.448 24 I N 5.488 126.084 120.570 0.043 0.000 2.354 24 I HA 0.375 4.545 4.170 0.000 0.000 0.292 24 I C -0.655 175.506 176.117 0.074 0.000 0.989 24 I CA -0.409 60.938 61.300 0.079 0.000 1.188 24 I CB 1.497 39.573 38.000 0.127 0.000 1.342 24 I HN 0.527 nan 8.210 nan 0.000 0.457 25 C N 3.663 123.006 119.300 0.073 0.000 2.379 25 C HA 0.448 4.908 4.460 0.000 0.000 0.323 25 C C 0.509 175.547 174.990 0.080 0.000 1.262 25 C CA -0.614 58.445 59.018 0.068 0.000 1.581 25 C CB 1.331 29.103 27.740 0.053 0.000 2.221 25 C HN 0.670 nan 8.230 nan 0.000 0.497 26 T N 4.883 119.490 114.554 0.089 0.000 2.749 26 T HA 0.307 4.657 4.350 0.000 0.000 0.295 26 T C 0.361 175.121 174.700 0.100 0.000 0.936 26 T CA -0.122 62.041 62.100 0.105 0.000 1.060 26 T CB 0.028 68.966 68.868 0.117 0.000 0.904 26 T HN 0.354 nan 8.240 nan 0.000 0.500 27 I N 3.235 123.869 120.570 0.107 0.000 2.519 27 I HA 0.576 4.746 4.170 0.000 0.000 0.287 27 I C 1.036 177.246 176.117 0.154 0.000 1.047 27 I CA 0.060 61.423 61.300 0.105 0.000 1.381 27 I CB 0.567 38.615 38.000 0.080 0.000 1.417 27 I HN 0.813 nan 8.210 nan 0.000 0.540 28 G N 5.883 114.766 108.800 0.138 0.000 2.731 28 G HA2 0.429 4.389 3.960 0.000 0.000 0.309 28 G HA3 0.429 4.389 3.960 0.000 0.000 0.309 28 G C -2.617 172.380 174.900 0.163 0.000 1.273 28 G CA -0.335 44.878 45.100 0.187 0.000 0.798 28 G HN 0.268 nan 8.290 nan 0.000 0.509 29 P HA -0.069 nan 4.420 nan 0.000 0.216 29 P C 1.831 179.165 177.300 0.057 0.000 1.150 29 P CA 2.390 65.551 63.100 0.101 0.000 0.843 29 P CB 0.153 31.884 31.700 0.051 0.000 0.787 30 S N -3.040 112.686 115.700 0.044 0.000 2.605 30 S HA 0.081 4.551 4.470 0.000 0.000 0.217 30 S C 1.018 175.633 174.600 0.026 0.000 0.958 30 S CA 0.733 58.947 58.200 0.023 0.000 0.919 30 S CB -1.039 62.165 63.200 0.006 0.000 0.780 30 S HN 0.221 nan 8.310 nan 0.000 0.507 31 T N -2.910 111.667 114.554 0.038 0.000 3.328 31 T HA 0.300 4.650 4.350 0.000 0.000 0.305 31 T C 1.042 175.754 174.700 0.021 0.000 0.939 31 T CA -0.330 61.788 62.100 0.031 0.000 0.950 31 T CB -0.089 68.802 68.868 0.039 0.000 1.182 31 T HN 0.244 nan 8.240 nan 0.000 0.545 32 Q N 2.161 121.969 119.800 0.015 0.000 2.245 32 Q HA 0.072 4.412 4.340 0.000 0.000 0.201 32 Q C 1.039 177.018 176.000 -0.034 0.000 0.955 32 Q CA 0.696 56.483 55.803 -0.028 0.000 0.870 32 Q CB 0.085 28.778 28.738 -0.075 0.000 0.945 32 Q HN 0.721 nan 8.270 nan 0.000 0.461 33 S N -1.051 114.639 115.700 -0.015 0.000 2.576 33 S HA 0.023 4.494 4.470 0.000 0.000 0.272 33 S C 1.344 175.937 174.600 -0.011 0.000 1.352 33 S CA -0.409 57.782 58.200 -0.014 0.000 1.021 33 S CB 1.225 64.422 63.200 -0.005 0.000 0.887 33 S HN 0.097 nan 8.310 nan 0.000 0.542 34 V N 1.672 121.579 119.914 -0.011 0.000 2.287 34 V HA -0.151 3.969 4.120 0.000 0.000 0.248 34 V C 2.759 178.852 176.094 -0.001 0.000 1.053 34 V CA 2.136 64.431 62.300 -0.007 0.000 1.027 34 V CB -0.995 30.824 31.823 -0.007 0.000 0.646 34 V HN 0.847 nan 8.190 nan 0.000 0.447 35 E N 0.266 120.466 120.200 0.000 0.000 2.110 35 E HA -0.181 4.169 4.350 0.000 0.000 0.193 35 E C 2.324 178.929 176.600 0.007 0.000 0.988 35 E CA 1.533 57.936 56.400 0.004 0.000 0.804 35 E CB -0.554 29.149 29.700 0.004 0.000 0.745 35 E HN 0.597 nan 8.360 nan 0.000 0.458 36 A N 0.855 123.679 122.820 0.007 0.000 1.969 36 A HA -0.084 4.236 4.320 0.000 0.000 0.218 36 A C 2.361 179.953 177.584 0.014 0.000 1.169 36 A CA 0.812 52.856 52.037 0.011 0.000 0.635 36 A CB -0.535 18.471 19.000 0.011 0.000 0.810 36 A HN 0.170 nan 8.150 nan 0.000 0.445 37 L N -0.607 120.621 121.223 0.009 0.000 2.093 37 L HA -0.158 4.182 4.340 0.000 0.000 0.208 37 L C 2.506 179.383 176.870 0.012 0.000 1.085 37 L CA 1.351 56.196 54.840 0.010 0.000 0.755 37 L CB -0.361 41.700 42.059 0.002 0.000 0.904 37 L HN 0.335 nan 8.230 nan 0.000 0.435 38 K N -0.012 120.394 120.400 0.010 0.000 2.097 38 K HA -0.098 4.222 4.320 0.000 0.000 0.206 38 K C 2.111 178.721 176.600 0.016 0.000 1.049 38 K CA 1.332 57.626 56.287 0.012 0.000 0.933 38 K CB -0.448 32.059 32.500 0.010 0.000 0.717 38 K HN 0.389 nan 8.250 nan 0.000 0.442 39 G N 1.519 110.330 108.800 0.017 0.000 2.408 39 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 39 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 39 G C 1.444 176.359 174.900 0.025 0.000 1.150 39 G CA 0.324 45.436 45.100 0.021 0.000 0.776 39 G HN 0.049 nan 8.290 nan 0.000 0.542 40 L N 0.664 121.902 121.223 0.025 0.000 2.056 40 L HA 0.151 4.491 4.340 0.000 0.000 0.207 40 L C 2.809 179.695 176.870 0.026 0.000 1.078 40 L CA 1.020 55.877 54.840 0.028 0.000 0.749 40 L CB -0.494 41.582 42.059 0.029 0.000 0.901 40 L HN 0.221 nan 8.230 nan 0.000 0.433 41 I N -1.262 119.321 120.570 0.022 0.000 2.179 41 I HA -0.336 3.834 4.170 0.000 0.000 0.242 41 I C 2.304 178.435 176.117 0.024 0.000 1.088 41 I CA 1.164 62.478 61.300 0.022 0.000 1.357 41 I CB -0.315 37.697 38.000 0.020 0.000 1.051 41 I HN 0.357 nan 8.210 nan 0.000 0.409 42 Q N 0.026 119.839 119.800 0.022 0.000 2.364 42 Q HA -0.105 4.235 4.340 0.000 0.000 0.207 42 Q C 2.215 178.227 176.000 0.020 0.000 0.970 42 Q CA 1.147 56.962 55.803 0.021 0.000 0.888 42 Q CB 0.068 28.817 28.738 0.018 0.000 0.951 42 Q HN 0.422 nan 8.270 nan 0.000 0.469 43 S N -1.307 114.406 115.700 0.022 0.000 2.470 43 S HA 0.096 4.566 4.470 0.000 0.000 0.225 43 S C 1.169 175.780 174.600 0.019 0.000 1.006 43 S CA 0.810 59.023 58.200 0.022 0.000 0.934 43 S CB 0.758 63.976 63.200 0.030 0.000 0.778 43 S HN 0.604 nan 8.310 nan 0.000 0.517 44 G N 0.860 109.672 108.800 0.020 0.000 2.507 44 G HA2 -0.113 3.847 3.960 0.000 0.000 0.205 44 G HA3 -0.113 3.847 3.960 0.000 0.000 0.205 44 G C -0.037 174.873 174.900 0.018 0.000 0.996 44 G CA -0.410 44.699 45.100 0.015 0.000 0.776 44 G HN 0.341 nan 8.290 nan 0.000 0.532 45 M N 1.527 121.141 119.600 0.023 0.000 2.200 45 M HA 0.554 5.034 4.480 0.000 0.000 0.355 45 M C 0.815 177.130 176.300 0.025 0.000 1.283 45 M CA 0.477 55.792 55.300 0.026 0.000 1.124 45 M CB 1.167 33.785 32.600 0.028 0.000 1.625 45 M HN -0.034 nan 8.290 nan 0.000 0.463 46 S N 3.126 118.842 115.700 0.026 0.000 2.539 46 S HA 0.241 4.711 4.470 0.000 0.000 0.226 46 S C -0.169 174.447 174.600 0.027 0.000 1.054 46 S CA -0.258 57.958 58.200 0.026 0.000 0.910 46 S CB 0.697 63.913 63.200 0.026 0.000 0.818 46 S HN 0.647 nan 8.310 nan 0.000 0.490 47 V N 1.573 121.508 119.914 0.036 0.000 2.709 47 V HA 0.782 4.903 4.120 0.000 0.000 0.308 47 V C -0.778 175.337 176.094 0.034 0.000 1.062 47 V CA -1.085 61.237 62.300 0.038 0.000 0.901 47 V CB 1.551 33.423 31.823 0.081 0.000 1.003 47 V HN 0.244 nan 8.190 nan 0.000 0.425 48 A N 4.526 127.350 122.820 0.005 0.000 2.256 48 A HA 0.698 5.018 4.320 0.000 0.000 0.317 48 A C -0.042 177.528 177.584 -0.023 0.000 1.318 48 A CA -0.532 51.509 52.037 0.006 0.000 0.894 48 A CB 0.389 19.388 19.000 -0.000 0.000 1.165 48 A HN 0.821 nan 8.150 nan 0.000 0.525 49 R N 3.556 124.062 120.500 0.011 0.000 2.312 49 R HA 0.570 4.910 4.340 0.000 0.000 0.311 49 R C -0.981 175.339 176.300 0.033 0.000 1.004 49 R CA -0.345 55.738 56.100 -0.027 0.000 0.902 49 R CB 0.604 30.956 30.300 0.086 0.000 1.073 49 R HN 0.764 nan 8.270 nan 0.000 0.457 50 M N 4.156 123.761 119.600 0.008 0.000 2.047 50 M HA 0.166 4.646 4.480 0.000 0.000 0.342 50 M C -0.233 176.168 176.300 0.169 0.000 1.058 50 M CA -0.724 54.649 55.300 0.123 0.000 0.991 50 M CB 1.318 34.017 32.600 0.165 0.000 1.474 50 M HN 0.411 nan 8.290 nan 0.000 0.419 51 N N 2.646 121.475 118.700 0.214 0.000 2.415 51 N HA 0.091 4.831 4.740 0.000 0.000 0.250 51 N C -0.243 175.417 175.510 0.250 0.000 1.127 51 N CA 0.070 53.256 53.050 0.227 0.000 0.945 51 N CB 0.210 38.841 38.487 0.240 0.000 1.196 51 N HN 0.460 nan 8.380 nan 0.000 0.499 52 F N 1.015 120.927 119.950 -0.064 0.000 2.802 52 F HA -0.017 4.510 4.527 0.000 0.000 0.300 52 F C 2.235 178.056 175.800 0.035 0.000 1.168 52 F CA 0.257 58.239 58.000 -0.031 0.000 1.433 52 F CB -0.302 38.635 39.000 -0.105 0.000 1.115 52 F HN 0.525 nan 8.300 nan 0.000 0.582 53 S N -1.522 114.214 115.700 0.060 0.000 2.607 53 S HA 0.004 4.474 4.470 0.000 0.000 0.224 53 S C 0.381 174.721 174.600 -0.434 0.000 0.969 53 S CA 0.359 58.448 58.200 -0.186 0.000 0.927 53 S CB -0.455 62.568 63.200 -0.295 0.000 0.772 53 S HN 0.285 nan 8.310 nan 0.000 0.533 54 H N -0.166 118.966 119.070 0.104 0.000 3.016 54 H HA 0.589 5.145 4.556 0.000 0.000 0.362 54 H C 0.476 175.786 175.328 -0.030 0.000 1.233 54 H CA -0.154 55.903 56.048 0.015 0.000 1.124 54 H CB 1.214 30.967 29.762 -0.014 0.000 1.850 54 H HN 0.440 nan 8.280 nan 0.000 0.549 55 G N 0.904 109.655 108.800 -0.082 0.000 2.705 55 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 55 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 55 G C -0.049 174.699 174.900 -0.253 0.000 1.285 55 G CA -0.117 44.760 45.100 -0.372 0.000 0.800 55 G HN 0.907 nan 8.290 nan 0.000 0.611 56 S N -0.285 115.271 115.700 -0.240 0.000 2.730 56 S HA 0.573 5.043 4.470 0.000 0.000 0.284 56 S C 1.198 175.754 174.600 -0.072 0.000 1.153 56 S CA 0.266 58.408 58.200 -0.095 0.000 0.995 56 S CB 1.272 64.429 63.200 -0.072 0.000 1.058 56 S HN 0.765 nan 8.310 nan 0.000 0.552 57 H N -0.242 118.675 119.070 -0.256 0.000 2.423 57 H HA -0.036 4.520 4.556 0.000 0.000 0.297 57 H C 1.977 177.201 175.328 -0.174 0.000 1.075 57 H CA 1.498 57.293 56.048 -0.422 0.000 1.342 57 H CB 0.169 29.494 29.762 -0.728 0.000 1.395 57 H HN 0.792 nan 8.280 nan 0.000 0.530 58 E N 0.614 120.830 120.200 0.026 0.000 2.152 58 E HA -0.179 4.171 4.350 0.000 0.000 0.192 58 E C 1.823 178.441 176.600 0.030 0.000 0.983 58 E CA 0.467 56.896 56.400 0.049 0.000 0.818 58 E CB 0.026 29.745 29.700 0.031 0.000 0.758 58 E HN 0.437 nan 8.360 nan 0.000 0.467 59 Y N 0.854 121.060 120.300 -0.157 0.000 2.163 59 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 59 Y C 2.190 177.969 175.900 -0.202 0.000 1.136 59 Y CA 2.020 59.978 58.100 -0.237 0.000 1.147 59 Y CB -0.248 37.961 38.460 -0.418 0.000 0.987 59 Y HN 0.174 nan 8.280 nan 0.000 0.509 60 H N -0.784 118.264 119.070 -0.037 0.000 2.462 60 H HA -0.098 4.459 4.556 0.000 0.000 0.292 60 H C 2.012 177.395 175.328 0.092 0.000 1.049 60 H CA 1.455 57.487 56.048 -0.025 0.000 1.334 60 H CB -0.228 29.504 29.762 -0.050 0.000 1.404 60 H HN 0.387 nan 8.280 nan 0.000 0.544 61 Q N 0.702 120.655 119.800 0.254 0.000 2.119 61 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 61 Q C 2.015 178.058 176.000 0.072 0.000 0.972 61 Q CA 1.752 57.701 55.803 0.243 0.000 0.847 61 Q CB -0.164 28.734 28.738 0.267 0.000 0.903 61 Q HN 0.282 nan 8.270 nan 0.000 0.433 62 T N -0.417 114.123 114.554 -0.023 0.000 2.777 62 T HA -0.113 4.237 4.350 0.000 0.000 0.266 62 T C 1.680 176.321 174.700 -0.098 0.000 1.040 62 T CA 1.701 63.750 62.100 -0.085 0.000 1.141 62 T CB -0.547 68.220 68.868 -0.169 0.000 0.868 62 T HN 0.381 nan 8.240 nan 0.000 0.444 63 T N 2.255 116.729 114.554 -0.134 0.000 2.708 63 T HA 0.006 4.356 4.350 0.000 0.000 0.266 63 T C 1.983 176.671 174.700 -0.020 0.000 1.037 63 T CA 0.962 63.013 62.100 -0.083 0.000 1.146 63 T CB -0.440 68.405 68.868 -0.039 0.000 0.865 63 T HN 0.312 nan 8.240 nan 0.000 0.435 64 I N 1.589 122.168 120.570 0.015 0.000 2.163 64 I HA -0.223 3.947 4.170 0.000 0.000 0.243 64 I C 2.372 178.479 176.117 -0.017 0.000 1.085 64 I CA 1.089 62.390 61.300 0.001 0.000 1.347 64 I CB -0.384 37.620 38.000 0.006 0.000 1.044 64 I HN 0.203 nan 8.210 nan 0.000 0.408 65 N N 0.948 119.641 118.700 -0.012 0.000 2.188 65 N HA -0.133 4.607 4.740 0.000 0.000 0.184 65 N C 1.548 177.046 175.510 -0.021 0.000 1.018 65 N CA 1.152 54.193 53.050 -0.016 0.000 0.858 65 N CB -0.610 37.872 38.487 -0.008 0.000 0.989 65 N HN 0.341 nan 8.380 nan 0.000 0.426 66 N N 0.475 119.159 118.700 -0.027 0.000 2.270 66 N HA -0.041 4.699 4.740 0.000 0.000 0.181 66 N C 1.827 177.324 175.510 -0.021 0.000 1.016 66 N CA 0.350 53.385 53.050 -0.026 0.000 0.870 66 N CB -0.414 38.051 38.487 -0.037 0.000 0.979 66 N HN 0.020 nan 8.380 nan 0.000 0.431 67 V N 1.465 121.367 119.914 -0.021 0.000 2.307 67 V HA -0.156 3.964 4.120 0.000 0.000 0.245 67 V C 2.174 178.256 176.094 -0.020 0.000 1.045 67 V CA 1.468 63.758 62.300 -0.018 0.000 1.024 67 V CB -0.310 31.502 31.823 -0.019 0.000 0.651 67 V HN 0.273 nan 8.190 nan 0.000 0.449 68 R N -0.437 120.047 120.500 -0.026 0.000 2.152 68 R HA -0.192 4.148 4.340 0.000 0.000 0.232 68 R C 2.298 178.584 176.300 -0.023 0.000 1.117 68 R CA 1.437 57.519 56.100 -0.030 0.000 0.981 68 R CB -0.207 30.071 30.300 -0.037 0.000 0.870 68 R HN 0.617 nan 8.270 nan 0.000 0.451 69 Q N 0.391 120.180 119.800 -0.018 0.000 2.061 69 Q HA -0.032 4.308 4.340 0.000 0.000 0.195 69 Q C 2.126 178.120 176.000 -0.009 0.000 0.967 69 Q CA 1.045 56.840 55.803 -0.013 0.000 0.829 69 Q CB -0.028 28.703 28.738 -0.012 0.000 0.900 69 Q HN 0.301 nan 8.270 nan 0.000 0.450 70 A N 1.125 123.940 122.820 -0.008 0.000 1.917 70 A HA -0.218 4.102 4.320 0.000 0.000 0.219 70 A C 2.268 179.852 177.584 -0.000 0.000 1.182 70 A CA 2.021 54.056 52.037 -0.003 0.000 0.633 70 A CB -1.073 17.926 19.000 -0.002 0.000 0.819 70 A HN 0.568 nan 8.150 nan 0.000 0.448 71 A N -0.351 122.466 122.820 -0.005 0.000 1.873 71 A HA 0.186 4.506 4.320 0.000 0.000 0.215 71 A C 2.542 180.125 177.584 -0.002 0.000 1.186 71 A CA 2.136 54.171 52.037 -0.003 0.000 0.616 71 A CB -1.101 17.892 19.000 -0.013 0.000 0.823 71 A HN 1.111 nan 8.150 nan 0.000 0.442 72 A N -0.086 122.729 122.820 -0.008 0.000 1.865 72 A HA -0.219 4.101 4.320 0.000 0.000 0.217 72 A C 1.923 179.509 177.584 0.003 0.000 1.191 72 A CA 1.760 53.794 52.037 -0.005 0.000 0.623 72 A CB -0.684 18.310 19.000 -0.011 0.000 0.826 72 A HN 0.631 nan 8.150 nan 0.000 0.444 73 E N -0.447 119.755 120.200 0.003 0.000 2.097 73 E HA -0.176 4.174 4.350 0.000 0.000 0.196 73 E C 1.719 178.325 176.600 0.011 0.000 1.000 73 E CA 1.306 57.710 56.400 0.006 0.000 0.804 73 E CB -0.273 29.429 29.700 0.004 0.000 0.740 73 E HN 0.621 nan 8.360 nan 0.000 0.454 74 L N -0.577 120.654 121.223 0.013 0.000 2.558 74 L HA 0.104 4.444 4.340 0.000 0.000 0.225 74 L C 1.257 178.143 176.870 0.027 0.000 1.128 74 L CA 0.320 55.171 54.840 0.019 0.000 0.868 74 L CB 0.113 42.183 42.059 0.019 0.000 1.006 74 L HN 0.295 nan 8.230 nan 0.000 0.454 75 G N 0.822 109.637 108.800 0.025 0.000 2.176 75 G HA2 -0.235 3.725 3.960 0.000 0.000 0.252 75 G HA3 -0.235 3.725 3.960 0.000 0.000 0.252 75 G C 0.151 175.077 174.900 0.044 0.000 1.024 75 G CA 0.325 45.446 45.100 0.035 0.000 0.755 75 G HN 0.268 nan 8.290 nan 0.000 0.507 76 V N -4.028 115.905 119.914 0.032 0.000 3.204 76 V HA 0.876 4.996 4.120 0.000 0.000 0.316 76 V C -0.151 175.949 176.094 0.009 0.000 1.160 76 V CA -1.792 60.530 62.300 0.036 0.000 1.044 76 V CB 2.045 33.893 31.823 0.042 0.000 1.136 76 V HN 0.125 nan 8.190 nan 0.000 0.455 77 N N 1.515 120.218 118.700 0.005 0.000 2.407 77 N HA 0.592 5.332 4.740 0.000 0.000 0.277 77 N C -1.377 174.125 175.510 -0.012 0.000 0.995 77 N CA -0.272 52.764 53.050 -0.022 0.000 0.903 77 N CB 1.831 40.293 38.487 -0.041 0.000 1.218 77 N HN 0.571 nan 8.380 nan 0.000 0.487 78 I N 1.315 121.872 120.570 -0.020 0.000 2.433 78 I HA 0.402 4.572 4.170 0.000 0.000 0.292 78 I C 0.595 176.696 176.117 -0.027 0.000 1.001 78 I CA -1.031 60.261 61.300 -0.013 0.000 1.119 78 I CB 1.270 39.265 38.000 -0.007 0.000 1.289 78 I HN 0.365 nan 8.210 nan 0.000 0.438 79 A N 7.399 130.206 122.820 -0.021 0.000 2.351 79 A HA 0.674 4.994 4.320 0.000 0.000 0.257 79 A C -0.173 177.379 177.584 -0.053 0.000 1.087 79 A CA -0.196 51.820 52.037 -0.035 0.000 0.798 79 A CB 0.386 19.377 19.000 -0.015 0.000 1.033 79 A HN 0.651 nan 8.150 nan 0.000 0.488 80 I N 1.302 121.820 120.570 -0.086 0.000 2.418 80 I HA 0.510 4.680 4.170 0.000 0.000 0.287 80 I C 0.298 176.297 176.117 -0.198 0.000 1.008 80 I CA -0.205 61.025 61.300 -0.117 0.000 1.104 80 I CB 1.786 39.724 38.000 -0.102 0.000 1.264 80 I HN 0.699 nan 8.210 nan 0.000 0.438 81 A N 7.235 129.879 122.820 -0.292 0.000 2.342 81 A HA 0.727 5.047 4.320 0.000 0.000 0.323 81 A C -1.065 176.207 177.584 -0.521 0.000 1.125 81 A CA -0.536 51.163 52.037 -0.564 0.000 0.785 81 A CB 1.478 19.805 19.000 -1.122 0.000 1.221 81 A HN 0.766 nan 8.150 nan 0.000 0.463 82 L N 2.577 123.479 121.223 -0.535 0.000 2.277 82 L HA 0.361 4.701 4.340 0.000 0.000 0.284 82 L C -0.878 175.736 176.870 -0.426 0.000 1.028 82 L CA -0.553 53.981 54.840 -0.510 0.000 0.835 82 L CB 0.776 42.452 42.059 -0.640 0.000 1.215 82 L HN 0.702 nan 8.230 nan 0.000 0.425 83 D N 3.776 124.029 120.400 -0.244 0.000 2.339 83 D HA 0.098 4.738 4.640 0.000 0.000 0.241 83 D C -0.131 176.169 176.300 -0.001 0.000 1.183 83 D CA -0.015 53.966 54.000 -0.032 0.000 0.859 83 D CB 1.287 42.159 40.800 0.120 0.000 1.067 83 D HN 0.428 nan 8.370 nan 0.000 0.484 84 T N 2.960 117.504 114.554 -0.017 0.000 2.932 84 T HA -0.031 4.319 4.350 0.000 0.000 0.312 84 T C 1.438 176.186 174.700 0.080 0.000 1.071 84 T CA 0.045 62.152 62.100 0.012 0.000 1.128 84 T CB 1.147 70.017 68.868 0.002 0.000 0.984 84 T HN 0.421 nan 8.240 nan 0.000 0.549 85 K N 1.795 122.264 120.400 0.114 0.000 2.116 85 K HA 0.159 4.479 4.320 0.000 0.000 0.203 85 K C 1.024 177.737 176.600 0.188 0.000 1.052 85 K CA 0.960 57.322 56.287 0.125 0.000 0.952 85 K CB -0.467 32.096 32.500 0.106 0.000 0.729 85 K HN 0.932 nan 8.250 nan 0.000 0.446 86 G N 1.246 110.149 108.800 0.171 0.000 2.860 86 G HA2 -0.203 3.757 3.960 0.000 0.000 0.553 86 G HA3 -0.203 3.757 3.960 0.000 0.000 0.553 86 G C -2.599 172.388 174.900 0.145 0.000 1.439 86 G CA -0.398 44.837 45.100 0.225 0.000 0.879 86 G HN 0.242 nan 8.290 nan 0.000 0.545 87 P HA 0.307 nan 4.420 nan 0.000 0.269 87 P C -0.286 176.935 177.300 -0.131 0.000 1.215 87 P CA 0.509 63.590 63.100 -0.032 0.000 0.780 87 P CB 1.299 32.961 31.700 -0.064 0.000 0.898 88 E N 1.496 121.631 120.200 -0.109 0.000 2.335 88 E HA 0.329 4.679 4.350 0.000 0.000 0.280 88 E C -1.072 175.470 176.600 -0.097 0.000 0.918 88 E CA -0.676 55.647 56.400 -0.128 0.000 0.765 88 E CB 1.413 31.081 29.700 -0.053 0.000 1.218 88 E HN 0.226 nan 8.360 nan 0.000 0.425 89 I N 5.305 125.803 120.570 -0.119 0.000 2.287 89 I HA 0.283 4.453 4.170 0.000 0.000 0.290 89 I C 0.100 176.198 176.117 -0.032 0.000 1.069 89 I CA -0.331 60.920 61.300 -0.082 0.000 1.237 89 I CB 0.002 37.930 38.000 -0.120 0.000 1.418 89 I HN 0.442 nan 8.210 nan 0.000 0.481 90 R N 3.143 123.637 120.500 -0.010 0.000 2.532 90 R HA 0.599 4.939 4.340 0.000 0.000 0.295 90 R C 0.320 176.626 176.300 0.011 0.000 0.968 90 R CA -0.691 55.419 56.100 0.017 0.000 0.916 90 R CB 1.076 31.395 30.300 0.031 0.000 1.124 90 R HN 0.556 nan 8.270 nan 0.000 0.463 91 T N -0.544 114.033 114.554 0.038 0.000 2.667 91 T HA 0.262 4.612 4.350 0.000 0.000 0.305 91 T C 0.963 175.678 174.700 0.025 0.000 1.022 91 T CA -0.179 61.944 62.100 0.040 0.000 0.995 91 T CB 0.708 69.639 68.868 0.104 0.000 1.026 91 T HN 0.672 nan 8.240 nan 0.000 0.527 92 G N -0.484 108.345 108.800 0.049 0.000 2.508 92 G HA2 0.473 4.433 3.960 0.000 0.000 0.278 92 G HA3 0.473 4.433 3.960 0.000 0.000 0.278 92 G C -0.438 174.321 174.900 -0.235 0.000 1.389 92 G CA -0.878 44.275 45.100 0.089 0.000 1.050 92 G HN 0.853 nan 8.290 nan 0.000 0.522 93 Q N -1.418 118.262 119.800 -0.201 0.000 2.199 93 Q HA 0.543 4.883 4.340 0.000 0.000 0.232 93 Q C -1.320 174.415 176.000 -0.441 0.000 0.969 93 Q CA -0.177 55.481 55.803 -0.242 0.000 0.925 93 Q CB 1.560 30.263 28.738 -0.058 0.000 1.198 93 Q HN 0.380 nan 8.270 nan 0.000 0.494 94 F N -0.724 119.258 119.950 0.052 0.000 2.579 94 F HA 0.365 4.892 4.527 0.000 0.000 0.324 94 F C -0.394 175.428 175.800 0.037 0.000 1.058 94 F CA -1.186 56.841 58.000 0.046 0.000 0.944 94 F CB 1.250 40.247 39.000 -0.004 0.000 1.245 94 F HN 0.138 nan 8.300 nan 0.000 0.477 95 V N 2.046 122.117 119.914 0.260 0.000 2.415 95 V HA 0.409 4.529 4.120 0.000 0.000 0.267 95 V C 0.708 176.874 176.094 0.119 0.000 1.042 95 V CA 0.604 62.991 62.300 0.146 0.000 1.000 95 V CB 0.091 31.988 31.823 0.123 0.000 1.015 95 V HN 1.058 nan 8.190 nan 0.000 0.478 96 G N 4.084 112.935 108.800 0.086 0.000 2.131 96 G HA2 -0.013 3.947 3.960 0.000 0.000 0.223 96 G HA3 -0.013 3.947 3.960 0.000 0.000 0.223 96 G C 0.955 175.891 174.900 0.059 0.000 0.990 96 G CA -0.038 45.094 45.100 0.055 0.000 0.671 96 G HN 2.100 nan 8.290 nan 0.000 0.521 97 G N -0.971 107.893 108.800 0.106 0.000 2.296 97 G HA2 -0.020 3.940 3.960 0.000 0.000 0.282 97 G HA3 -0.020 3.940 3.960 0.000 0.000 0.282 97 G C 0.047 175.000 174.900 0.088 0.000 1.014 97 G CA 1.489 46.663 45.100 0.122 0.000 0.812 97 G HN 1.622 nan 8.290 nan 0.000 0.508 98 D N -1.590 118.831 120.400 0.035 0.000 2.622 98 D HA 0.738 5.378 4.640 0.000 0.000 0.255 98 D C -0.552 175.513 176.300 -0.393 0.000 1.246 98 D CA 0.474 54.372 54.000 -0.170 0.000 0.795 98 D CB 1.295 42.023 40.800 -0.121 0.000 1.369 98 D HN 1.001 nan 8.370 nan 0.000 0.425 99 A N 1.521 123.975 122.820 -0.610 0.000 2.604 99 A HA 0.449 4.769 4.320 0.000 0.000 0.285 99 A C -1.373 175.941 177.584 -0.450 0.000 1.095 99 A CA -0.594 51.055 52.037 -0.646 0.000 0.842 99 A CB 0.718 18.928 19.000 -1.318 0.000 1.385 99 A HN 0.345 nan 8.150 nan 0.000 0.404 100 V N 4.578 124.334 119.914 -0.264 0.000 2.381 100 V HA 0.155 4.275 4.120 0.000 0.000 0.257 100 V C 0.337 176.347 176.094 -0.140 0.000 1.057 100 V CA 0.112 62.296 62.300 -0.192 0.000 1.013 100 V CB -0.028 31.720 31.823 -0.125 0.000 1.069 100 V HN 0.796 nan 8.190 nan 0.000 0.484 101 M N 4.477 123.990 119.600 -0.144 0.000 2.235 101 M HA 0.481 4.961 4.480 0.000 0.000 0.351 101 M C 0.088 176.370 176.300 -0.030 0.000 1.178 101 M CA 0.187 55.448 55.300 -0.065 0.000 1.143 101 M CB 0.673 33.250 32.600 -0.038 0.000 1.530 101 M HN 0.593 nan 8.290 nan 0.000 0.461 102 E N 0.841 121.036 120.200 -0.009 0.000 2.293 102 E HA 0.359 4.709 4.350 0.000 0.000 0.270 102 E C -0.764 175.840 176.600 0.008 0.000 0.879 102 E CA -0.930 55.469 56.400 -0.002 0.000 0.756 102 E CB 2.613 32.309 29.700 -0.008 0.000 1.208 102 E HN 0.449 nan 8.360 nan 0.000 0.428 103 R N 1.225 121.731 120.500 0.010 0.000 2.513 103 R HA 0.018 4.358 4.340 0.000 0.000 0.333 103 R C 0.666 176.972 176.300 0.010 0.000 0.925 103 R CA 1.670 57.777 56.100 0.013 0.000 1.072 103 R CB -0.591 29.715 30.300 0.010 0.000 0.914 103 R HN 0.890 nan 8.270 nan 0.000 0.408 104 G N 2.204 111.011 108.800 0.012 0.000 2.254 104 G HA2 -0.285 3.675 3.960 0.000 0.000 0.225 104 G HA3 -0.285 3.675 3.960 0.000 0.000 0.225 104 G C 0.071 174.969 174.900 -0.003 0.000 1.003 104 G CA -0.070 45.034 45.100 0.007 0.000 0.622 104 G HN 0.899 nan 8.290 nan 0.000 0.507 105 A N 0.548 123.366 122.820 -0.005 0.000 2.351 105 A HA 0.715 5.035 4.320 0.000 0.000 0.257 105 A C 0.723 178.282 177.584 -0.041 0.000 1.087 105 A CA 1.200 53.227 52.037 -0.015 0.000 0.798 105 A CB 0.371 19.367 19.000 -0.006 0.000 1.033 105 A HN 0.809 nan 8.150 nan 0.000 0.488 106 T N 0.180 114.689 114.554 -0.076 0.000 2.902 106 T HA 0.565 4.915 4.350 0.000 0.000 0.280 106 T C 0.106 174.659 174.700 -0.244 0.000 0.992 106 T CA 0.224 62.216 62.100 -0.180 0.000 1.015 106 T CB 0.579 69.313 68.868 -0.224 0.000 1.044 106 T HN 1.435 nan 8.240 nan 0.000 0.520 107 C N 0.373 119.412 119.300 -0.435 0.000 3.321 107 C HA 0.802 5.262 4.460 0.000 0.000 0.329 107 C C -2.234 172.318 174.990 -0.730 0.000 1.394 107 C CA -1.371 57.409 59.018 -0.396 0.000 1.291 107 C CB 0.009 27.741 27.740 -0.013 0.000 1.606 107 C HN 0.832 nan 8.230 nan 0.000 0.463 108 Y N 0.292 120.516 120.300 -0.127 0.000 2.346 108 Y HA 0.599 5.149 4.550 0.000 0.000 0.332 108 Y C -0.119 175.528 175.900 -0.423 0.000 0.985 108 Y CA -0.926 57.040 58.100 -0.224 0.000 1.112 108 Y CB 1.910 40.263 38.460 -0.179 0.000 1.170 108 Y HN 0.608 nan 8.280 nan 0.000 0.447 109 V N 3.234 122.973 119.914 -0.291 0.000 2.334 109 V HA 0.270 4.390 4.120 0.000 0.000 0.267 109 V C 0.255 176.201 176.094 -0.247 0.000 1.040 109 V CA -0.334 61.710 62.300 -0.426 0.000 0.866 109 V CB 0.935 32.548 31.823 -0.350 0.000 1.019 109 V HN 0.855 nan 8.190 nan 0.000 0.468 110 T N 2.976 117.381 114.554 -0.248 0.000 2.907 110 T HA 0.271 4.621 4.350 0.000 0.000 0.284 110 T C 0.902 175.605 174.700 0.005 0.000 1.004 110 T CA -0.249 61.762 62.100 -0.148 0.000 1.063 110 T CB 1.210 69.902 68.868 -0.293 0.000 0.992 110 T HN 0.710 nan 8.240 nan 0.000 0.483 111 T N 3.234 117.811 114.554 0.038 0.000 3.244 111 T HA 0.169 4.519 4.350 0.000 0.000 0.254 111 T C -0.086 174.744 174.700 0.217 0.000 1.024 111 T CA -0.321 61.845 62.100 0.110 0.000 0.920 111 T CB -0.255 68.624 68.868 0.018 0.000 1.042 111 T HN 0.499 nan 8.240 nan 0.000 0.572 112 D N 1.852 122.393 120.400 0.236 0.000 2.313 112 D HA 0.248 4.888 4.640 0.000 0.000 0.239 112 D C -1.792 174.575 176.300 0.112 0.000 1.142 112 D CA -2.572 51.553 54.000 0.208 0.000 0.847 112 D CB 1.911 42.875 40.800 0.273 0.000 1.082 112 D HN -0.057 nan 8.370 nan 0.000 0.480 113 P HA -0.076 nan 4.420 nan 0.000 0.221 113 P C 0.838 177.931 177.300 -0.344 0.000 1.145 113 P CA 0.897 63.766 63.100 -0.384 0.000 0.795 113 P CB 0.257 31.861 31.700 -0.161 0.000 0.775 114 A N -1.417 121.304 122.820 -0.166 0.000 2.015 114 A HA -0.120 4.200 4.320 0.000 0.000 0.219 114 A C 1.378 178.742 177.584 -0.367 0.000 1.163 114 A CA 1.144 53.029 52.037 -0.253 0.000 0.646 114 A CB -1.532 17.301 19.000 -0.279 0.000 0.806 114 A HN 0.152 nan 8.150 nan 0.000 0.448 115 F N -0.495 119.350 119.950 -0.175 0.000 2.664 115 F HA 0.337 4.864 4.527 0.000 0.000 0.301 115 F C 2.060 177.786 175.800 -0.124 0.000 1.126 115 F CA 0.152 58.100 58.000 -0.087 0.000 1.373 115 F CB -0.124 38.891 39.000 0.025 0.000 1.042 115 F HN 0.223 nan 8.300 nan 0.000 0.535 116 A N 0.152 122.846 122.820 -0.211 0.000 2.216 116 A HA -0.125 4.195 4.320 0.000 0.000 0.214 116 A C 1.166 178.716 177.584 -0.057 0.000 1.160 116 A CA 1.960 53.880 52.037 -0.195 0.000 0.725 116 A CB -0.659 18.130 19.000 -0.352 0.000 0.784 116 A HN 0.539 nan 8.150 nan 0.000 0.472 117 D N -2.684 117.681 120.400 -0.058 0.000 2.335 117 D HA 0.063 4.703 4.640 0.000 0.000 0.284 117 D C 0.984 177.282 176.300 -0.003 0.000 1.096 117 D CA -0.145 53.832 54.000 -0.039 0.000 0.844 117 D CB -0.119 40.650 40.800 -0.050 0.000 1.454 117 D HN 0.230 nan 8.370 nan 0.000 0.526 118 K N 1.490 121.891 120.400 0.002 0.000 2.551 118 K HA 0.269 4.589 4.320 0.000 0.000 0.204 118 K C 0.757 177.496 176.600 0.232 0.000 1.033 118 K CA -0.186 56.135 56.287 0.056 0.000 1.187 118 K CB 0.528 32.964 32.500 -0.105 0.000 0.900 118 K HN 0.144 nan 8.250 nan 0.000 0.499 119 G N 1.539 110.461 108.800 0.203 0.000 2.398 119 G HA2 0.158 4.118 3.960 0.000 0.000 0.246 119 G HA3 0.158 4.118 3.960 0.000 0.000 0.246 119 G C 0.097 175.306 174.900 0.515 0.000 1.289 119 G CA -0.050 45.238 45.100 0.312 0.000 0.869 119 G HN 0.222 nan 8.290 nan 0.000 0.543 120 T N -1.383 113.515 114.554 0.573 0.000 2.841 120 T HA 0.435 4.785 4.350 0.000 0.000 0.296 120 T C 1.136 176.072 174.700 0.393 0.000 1.166 120 T CA -0.600 61.746 62.100 0.409 0.000 1.007 120 T CB 1.852 70.886 68.868 0.276 0.000 1.253 120 T HN 0.548 nan 8.240 nan 0.000 0.511 121 K N -0.080 120.425 120.400 0.174 0.000 2.360 121 K HA -0.078 4.242 4.320 0.000 0.000 0.201 121 K C 0.669 177.413 176.600 0.239 0.000 1.046 121 K CA 1.419 57.780 56.287 0.123 0.000 0.945 121 K CB -0.184 32.319 32.500 0.006 0.000 0.750 121 K HN 0.397 nan 8.250 nan 0.000 0.464 122 D N 0.715 121.265 120.400 0.250 0.000 2.240 122 D HA 0.057 4.697 4.640 0.000 0.000 0.206 122 D C -0.175 176.301 176.300 0.293 0.000 0.963 122 D CA 0.890 55.034 54.000 0.239 0.000 0.863 122 D CB 0.439 41.370 40.800 0.219 0.000 0.973 122 D HN 0.192 nan 8.370 nan 0.000 0.501 123 K N 0.011 120.601 120.400 0.317 0.000 2.588 123 K HA 0.317 4.637 4.320 0.000 0.000 0.250 123 K C -1.677 175.091 176.600 0.281 0.000 0.972 123 K CA -0.581 55.802 56.287 0.159 0.000 0.821 123 K CB 0.988 33.485 32.500 -0.005 0.000 1.249 123 K HN -0.101 nan 8.250 nan 0.000 0.442 124 F N 0.939 120.959 119.950 0.117 0.000 2.692 124 F HA 0.542 5.069 4.527 0.000 0.000 0.320 124 F C -1.405 174.470 175.800 0.126 0.000 1.123 124 F CA -1.317 56.774 58.000 0.151 0.000 0.961 124 F CB 0.435 39.577 39.000 0.237 0.000 1.383 124 F HN 0.371 nan 8.300 nan 0.000 0.483 125 Y N 1.564 121.983 120.300 0.198 0.000 2.354 125 Y HA 0.765 5.315 4.550 0.000 0.000 0.322 125 Y C -0.915 175.074 175.900 0.149 0.000 1.253 125 Y CA -1.853 56.310 58.100 0.104 0.000 1.272 125 Y CB 1.132 39.659 38.460 0.111 0.000 1.255 125 Y HN 0.588 nan 8.280 nan 0.000 0.500 126 I N 4.471 124.641 120.570 -0.665 0.000 2.563 126 I HA 0.111 4.281 4.170 0.000 0.000 0.285 126 I C -0.498 175.093 176.117 -0.876 0.000 1.123 126 I CA -0.679 60.312 61.300 -0.515 0.000 1.059 126 I CB 1.822 39.723 38.000 -0.165 0.000 1.229 126 I HN 0.724 nan 8.210 nan 0.000 0.442 127 D N 4.429 124.393 120.400 -0.727 0.000 2.411 127 D HA -0.249 4.391 4.640 0.000 0.000 0.226 127 D C 0.308 176.574 176.300 -0.056 0.000 0.988 127 D CA 0.751 54.526 54.000 -0.375 0.000 0.938 127 D CB -0.116 40.653 40.800 -0.052 0.000 0.883 127 D HN 0.327 nan 8.370 nan 0.000 0.525 128 Y N 1.802 121.990 120.300 -0.186 0.000 2.595 128 Y HA 0.230 4.780 4.550 0.000 0.000 0.347 128 Y C 0.960 176.819 175.900 -0.067 0.000 1.025 128 Y CA -0.982 57.062 58.100 -0.094 0.000 1.295 128 Y CB 0.194 38.603 38.460 -0.086 0.000 1.147 128 Y HN -0.127 nan 8.280 nan 0.000 0.515 129 Q N 2.580 122.235 119.800 -0.242 0.000 2.443 129 Q HA -0.132 4.208 4.340 0.000 0.000 0.213 129 Q C 0.198 175.979 176.000 -0.365 0.000 0.982 129 Q CA 0.993 56.662 55.803 -0.223 0.000 0.894 129 Q CB 0.045 28.729 28.738 -0.090 0.000 0.947 129 Q HN 0.662 nan 8.270 nan 0.000 0.480 130 N N 0.555 118.781 118.700 -0.790 0.000 2.714 130 N HA 0.045 4.785 4.740 0.000 0.000 0.298 130 N C 0.308 175.498 175.510 -0.533 0.000 1.298 130 N CA -0.062 52.604 53.050 -0.640 0.000 1.007 130 N CB 0.627 38.707 38.487 -0.678 0.000 1.318 130 N HN 0.152 nan 8.380 nan 0.000 0.516 131 L N 0.665 121.700 121.223 -0.315 0.000 2.013 131 L HA 0.044 4.384 4.340 0.000 0.000 0.204 131 L C 1.995 178.835 176.870 -0.050 0.000 1.081 131 L CA 1.817 56.590 54.840 -0.112 0.000 0.751 131 L CB -0.766 41.242 42.059 -0.085 0.000 0.901 131 L HN 0.041 nan 8.230 nan 0.000 0.440 132 S N 0.166 115.846 115.700 -0.032 0.000 2.488 132 S HA -0.191 4.279 4.470 0.000 0.000 0.246 132 S C 1.548 176.235 174.600 0.144 0.000 0.992 132 S CA 1.442 59.678 58.200 0.059 0.000 0.963 132 S CB -0.494 62.782 63.200 0.126 0.000 0.754 132 S HN 0.592 nan 8.310 nan 0.000 0.519 133 K N 0.602 121.035 120.400 0.054 0.000 2.107 133 K HA 0.172 4.492 4.320 0.000 0.000 0.211 133 K C 1.675 178.318 176.600 0.072 0.000 1.024 133 K CA 0.775 57.098 56.287 0.061 0.000 0.953 133 K CB -0.831 31.674 32.500 0.007 0.000 0.831 133 K HN 0.123 nan 8.250 nan 0.000 0.454 134 V N 2.390 122.344 119.914 0.066 0.000 2.794 134 V HA -0.082 4.038 4.120 0.000 0.000 0.260 134 V C 1.076 177.211 176.094 0.069 0.000 1.103 134 V CA 0.856 63.211 62.300 0.092 0.000 1.125 134 V CB -0.453 31.472 31.823 0.169 0.000 0.702 134 V HN 0.165 nan 8.190 nan 0.000 0.494 135 V N 1.397 121.340 119.914 0.049 0.000 2.364 135 V HA 0.337 4.457 4.120 0.000 0.000 0.272 135 V C 0.476 176.559 176.094 -0.018 0.000 1.036 135 V CA -0.345 61.950 62.300 -0.009 0.000 0.880 135 V CB 1.114 32.903 31.823 -0.057 0.000 0.991 135 V HN 0.339 nan 8.190 nan 0.000 0.460 136 R N 5.606 126.101 120.500 -0.008 0.000 2.843 136 R HA 0.559 4.899 4.340 0.000 0.000 0.232 136 R C -2.498 173.782 176.300 -0.033 0.000 1.305 136 R CA -1.997 54.129 56.100 0.043 0.000 1.096 136 R CB 1.548 31.872 30.300 0.041 0.000 1.455 136 R HN 0.421 nan 8.270 nan 0.000 0.520 137 P HA 0.141 nan 4.420 nan 0.000 0.293 137 P C -0.090 177.164 177.300 -0.075 0.000 1.313 137 P CA 0.189 63.266 63.100 -0.039 0.000 0.787 137 P CB 1.326 33.041 31.700 0.024 0.000 0.910 138 G N 3.162 111.873 108.800 -0.149 0.000 2.316 138 G HA2 -0.173 3.787 3.960 0.000 0.000 0.203 138 G HA3 -0.173 3.787 3.960 0.000 0.000 0.203 138 G C 0.269 174.974 174.900 -0.326 0.000 0.999 138 G CA -0.528 44.455 45.100 -0.196 0.000 0.649 138 G HN 0.544 nan 8.290 nan 0.000 0.489 139 N N -0.359 118.193 118.700 -0.248 0.000 2.354 139 N HA 0.475 5.215 4.740 0.000 0.000 0.246 139 N C -0.785 174.497 175.510 -0.380 0.000 1.285 139 N CA 0.418 53.339 53.050 -0.214 0.000 0.925 139 N CB 0.355 38.780 38.487 -0.103 0.000 1.174 139 N HN 0.221 nan 8.380 nan 0.000 0.478 140 Y N 0.066 120.334 120.300 -0.053 0.000 2.509 140 Y HA 0.508 5.058 4.550 0.000 0.000 0.341 140 Y C -0.009 175.839 175.900 -0.086 0.000 1.038 140 Y CA -0.652 57.436 58.100 -0.020 0.000 1.089 140 Y CB 1.494 39.990 38.460 0.059 0.000 1.241 140 Y HN 0.218 nan 8.280 nan 0.000 0.468 141 I N 3.552 124.247 120.570 0.208 0.000 2.439 141 I HA 0.232 4.402 4.170 0.000 0.000 0.283 141 I C -1.383 174.946 176.117 0.353 0.000 1.023 141 I CA -0.905 60.483 61.300 0.147 0.000 1.100 141 I CB 0.844 38.913 38.000 0.115 0.000 1.238 141 I HN 0.417 nan 8.210 nan 0.000 0.445 142 Y N 6.648 127.003 120.300 0.092 0.000 2.327 142 Y HA 0.564 5.114 4.550 0.000 0.000 0.336 142 Y C 0.262 176.205 175.900 0.072 0.000 1.035 142 Y CA -1.264 56.877 58.100 0.068 0.000 1.165 142 Y CB 0.944 39.426 38.460 0.036 0.000 1.181 142 Y HN 0.321 nan 8.280 nan 0.000 0.494 143 I N 2.030 122.740 120.570 0.232 0.000 2.689 143 I HA 0.221 4.391 4.170 0.000 0.000 0.299 143 I C -0.648 175.552 176.117 0.138 0.000 1.059 143 I CA -1.191 60.216 61.300 0.179 0.000 1.055 143 I CB 2.029 40.146 38.000 0.195 0.000 1.243 143 I HN 0.575 nan 8.210 nan 0.000 0.425 144 D N 4.478 124.956 120.400 0.129 0.000 3.437 144 D HA -0.237 4.404 4.640 0.000 0.000 0.243 144 D C 0.191 176.537 176.300 0.076 0.000 1.104 144 D CA 1.058 55.132 54.000 0.123 0.000 1.009 144 D CB -0.696 40.227 40.800 0.205 0.000 0.937 144 D HN 0.805 nan 8.370 nan 0.000 0.417 145 D N 1.337 121.783 120.400 0.078 0.000 2.911 145 D HA -0.180 4.460 4.640 0.000 0.000 0.227 145 D C 1.223 177.539 176.300 0.026 0.000 1.164 145 D CA 3.049 57.086 54.000 0.062 0.000 0.782 145 D CB -1.161 39.669 40.800 0.051 0.000 1.094 145 D HN 1.537 nan 8.370 nan 0.000 0.425 146 G N -1.479 107.344 108.800 0.038 0.000 2.162 146 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 146 G HA3 -0.370 3.590 3.960 0.000 0.000 0.260 146 G C 1.187 175.944 174.900 -0.237 0.000 0.976 146 G CA 0.455 45.522 45.100 -0.056 0.000 0.655 146 G HN 0.565 nan 8.290 nan 0.000 0.533 147 I N -0.654 119.792 120.570 -0.208 0.000 2.233 147 I HA 0.087 4.257 4.170 0.000 0.000 0.243 147 I C 1.509 177.412 176.117 -0.357 0.000 1.093 147 I CA 0.581 61.665 61.300 -0.359 0.000 1.380 147 I CB -0.142 37.508 38.000 -0.584 0.000 1.067 147 I HN 0.264 nan 8.210 nan 0.000 0.413 148 L N 2.216 123.319 121.223 -0.200 0.000 2.290 148 L HA 0.389 4.729 4.340 0.000 0.000 0.284 148 L C -0.500 176.380 176.870 0.017 0.000 1.078 148 L CA 0.267 55.101 54.840 -0.011 0.000 0.815 148 L CB 0.454 42.634 42.059 0.202 0.000 1.162 148 L HN -0.010 nan 8.230 nan 0.000 0.435 149 I N 6.812 127.397 120.570 0.024 0.000 2.411 149 I HA 0.302 4.472 4.170 0.000 0.000 0.284 149 I C -0.603 175.642 176.117 0.213 0.000 1.012 149 I CA -0.438 60.934 61.300 0.120 0.000 1.119 149 I CB 1.156 39.141 38.000 -0.026 0.000 1.261 149 I HN 0.497 nan 8.210 nan 0.000 0.448 150 L N 5.754 127.138 121.223 0.268 0.000 2.360 150 L HA 0.487 4.827 4.340 0.000 0.000 0.271 150 L C -0.079 176.904 176.870 0.189 0.000 1.057 150 L CA -0.569 54.386 54.840 0.191 0.000 0.803 150 L CB 1.578 43.727 42.059 0.150 0.000 1.207 150 L HN 0.579 nan 8.230 nan 0.000 0.445 151 Q N 1.958 121.784 119.800 0.044 0.000 2.464 151 Q HA 0.329 4.669 4.340 0.000 0.000 0.256 151 Q C -1.190 174.708 176.000 -0.170 0.000 1.020 151 Q CA -0.590 55.119 55.803 -0.156 0.000 0.716 151 Q CB 1.690 30.350 28.738 -0.131 0.000 1.230 151 Q HN 0.474 nan 8.270 nan 0.000 0.494 152 V N 3.616 123.413 119.914 -0.194 0.000 2.814 152 V HA -0.138 3.982 4.120 0.000 0.000 0.307 152 V C 0.836 176.841 176.094 -0.148 0.000 1.089 152 V CA 0.960 63.160 62.300 -0.167 0.000 1.212 152 V CB 0.845 32.558 31.823 -0.183 0.000 0.912 152 V HN 0.917 nan 8.190 nan 0.000 0.497 153 Q N 1.467 121.202 119.800 -0.108 0.000 2.101 153 Q HA 0.256 4.596 4.340 0.000 0.000 0.236 153 Q C 0.135 176.128 176.000 -0.012 0.000 0.772 153 Q CA 0.586 56.352 55.803 -0.062 0.000 0.944 153 Q CB 1.489 30.195 28.738 -0.053 0.000 1.171 153 Q HN 1.004 nan 8.270 nan 0.000 0.463 154 S N -0.589 115.106 115.700 -0.009 0.000 2.688 154 S HA 0.254 4.724 4.470 0.000 0.000 0.266 154 S C -1.599 173.053 174.600 0.087 0.000 1.061 154 S CA -0.986 57.278 58.200 0.105 0.000 0.844 154 S CB 0.509 63.766 63.200 0.096 0.000 1.103 154 S HN 0.236 nan 8.310 nan 0.000 0.471 155 H N 0.724 119.793 119.070 -0.002 0.000 2.551 155 H HA 0.397 4.953 4.556 0.000 0.000 0.321 155 H C 0.229 175.554 175.328 -0.004 0.000 1.028 155 H CA -0.883 55.162 56.048 -0.005 0.000 1.215 155 H CB 1.353 31.105 29.762 -0.018 0.000 1.414 155 H HN 0.598 nan 8.280 nan 0.000 0.480 156 E N 1.954 122.212 120.200 0.097 0.000 2.077 156 E HA -0.119 4.231 4.350 0.000 0.000 0.193 156 E C 0.713 177.320 176.600 0.011 0.000 0.989 156 E CA 1.315 57.728 56.400 0.023 0.000 0.800 156 E CB 0.237 29.901 29.700 -0.062 0.000 0.746 156 E HN 0.799 nan 8.360 nan 0.000 0.452 157 D N -1.683 118.733 120.400 0.027 0.000 3.309 157 D HA -0.028 4.612 4.640 0.000 0.000 0.335 157 D C 0.427 176.749 176.300 0.037 0.000 1.393 157 D CA -0.253 53.756 54.000 0.015 0.000 0.963 157 D CB 0.082 40.876 40.800 -0.010 0.000 1.431 157 D HN -0.053 nan 8.370 nan 0.000 0.583 158 E N -0.579 119.631 120.200 0.016 0.000 2.511 158 E HA -0.057 4.293 4.350 0.000 0.000 0.196 158 E C 1.250 177.862 176.600 0.020 0.000 1.066 158 E CA 1.316 57.728 56.400 0.019 0.000 0.871 158 E CB 0.042 29.742 29.700 0.001 0.000 0.863 158 E HN 0.385 nan 8.360 nan 0.000 0.520 159 Q N -0.309 119.498 119.800 0.011 0.000 2.288 159 Q HA 0.183 4.523 4.340 0.000 0.000 0.256 159 Q C -0.185 175.799 176.000 -0.027 0.000 0.835 159 Q CA 0.437 56.240 55.803 -0.001 0.000 0.958 159 Q CB 1.376 30.120 28.738 0.011 0.000 1.125 159 Q HN 0.106 nan 8.270 nan 0.000 0.513 160 T N 1.040 115.574 114.554 -0.033 0.000 2.888 160 T HA 0.621 4.971 4.350 0.000 0.000 0.284 160 T C -0.660 174.020 174.700 -0.033 0.000 1.017 160 T CA -0.425 61.637 62.100 -0.062 0.000 1.022 160 T CB 1.493 70.299 68.868 -0.103 0.000 1.013 160 T HN -0.006 nan 8.240 nan 0.000 0.465 161 L N 1.736 122.923 121.223 -0.060 0.000 2.386 161 L HA 0.511 4.851 4.340 0.000 0.000 0.271 161 L C 0.106 176.973 176.870 -0.004 0.000 0.993 161 L CA -0.844 53.941 54.840 -0.091 0.000 0.819 161 L CB 2.166 44.108 42.059 -0.195 0.000 1.294 161 L HN 0.626 nan 8.230 nan 0.000 0.414 162 E N 2.125 122.335 120.200 0.018 0.000 2.167 162 E HA 0.422 4.772 4.350 0.000 0.000 0.284 162 E C -1.461 175.052 176.600 -0.145 0.000 1.016 162 E CA -0.491 55.897 56.400 -0.019 0.000 0.817 162 E CB 1.066 30.825 29.700 0.099 0.000 1.080 162 E HN 0.597 nan 8.360 nan 0.000 0.397 163 C N 2.763 121.923 119.300 -0.233 0.000 2.779 163 C HA 0.578 5.038 4.460 0.000 0.000 0.314 163 C C -0.190 174.711 174.990 -0.149 0.000 1.231 163 C CA -0.722 58.201 59.018 -0.158 0.000 1.652 163 C CB 1.805 29.479 27.740 -0.109 0.000 2.198 163 C HN 0.684 nan 8.230 nan 0.000 0.483 164 T N 1.355 115.861 114.554 -0.080 0.000 2.797 164 T HA 0.431 4.781 4.350 0.000 0.000 0.279 164 T C -0.332 174.371 174.700 0.005 0.000 0.991 164 T CA -0.271 61.801 62.100 -0.047 0.000 0.979 164 T CB 1.206 70.057 68.868 -0.029 0.000 0.943 164 T HN 0.447 nan 8.240 nan 0.000 0.444 165 V N 4.425 124.346 119.914 0.013 0.000 2.387 165 V HA 0.123 4.243 4.120 0.000 0.000 0.260 165 V C 1.884 178.006 176.094 0.048 0.000 1.054 165 V CA -0.031 62.297 62.300 0.046 0.000 0.967 165 V CB 0.194 32.039 31.823 0.037 0.000 1.036 165 V HN 1.178 nan 8.190 nan 0.000 0.481 166 T N 0.831 115.429 114.554 0.074 0.000 3.085 166 T HA 0.008 4.358 4.350 0.000 0.000 0.263 166 T C 0.619 175.342 174.700 0.040 0.000 1.127 166 T CA 0.462 62.605 62.100 0.071 0.000 1.103 166 T CB -0.228 68.715 68.868 0.125 0.000 0.921 166 T HN 0.745 nan 8.240 nan 0.000 0.510 167 N N -0.136 118.585 118.700 0.034 0.000 2.446 167 N HA 0.154 4.894 4.740 0.000 0.000 0.272 167 N C -1.827 173.704 175.510 0.035 0.000 1.127 167 N CA -0.640 52.420 53.050 0.017 0.000 0.896 167 N CB 1.659 40.138 38.487 -0.014 0.000 1.658 167 N HN -0.025 nan 8.380 nan 0.000 0.483 168 S N 0.914 116.632 115.700 0.030 0.000 2.531 168 S HA 0.227 4.697 4.470 0.000 0.000 0.279 168 S C -0.633 174.027 174.600 0.100 0.000 1.305 168 S CA 0.202 58.426 58.200 0.039 0.000 1.058 168 S CB -0.432 62.778 63.200 0.016 0.000 0.899 168 S HN 0.737 nan 8.310 nan 0.000 0.493 169 H N 0.768 119.809 119.070 -0.049 0.000 3.139 169 H HA 0.282 4.838 4.556 0.000 0.000 0.325 169 H C -1.210 174.066 175.328 -0.087 0.000 1.146 169 H CA -0.325 55.687 56.048 -0.060 0.000 1.351 169 H CB 0.605 30.335 29.762 -0.054 0.000 2.005 169 H HN 0.487 nan 8.280 nan 0.000 0.517 170 T N 6.259 120.423 114.554 -0.650 0.000 2.767 170 T HA 0.498 4.848 4.350 0.000 0.000 0.288 170 T C 0.248 174.514 174.700 -0.723 0.000 0.963 170 T CA -0.509 61.262 62.100 -0.548 0.000 1.019 170 T CB -0.069 68.601 68.868 -0.330 0.000 0.923 170 T HN 0.493 nan 8.240 nan 0.000 0.468 171 I N 0.484 120.740 120.570 -0.523 0.000 2.509 171 I HA 0.753 4.923 4.170 0.000 0.000 0.293 171 I C 0.362 176.290 176.117 -0.316 0.000 1.020 171 I CA -0.906 60.172 61.300 -0.370 0.000 1.088 171 I CB 2.072 39.915 38.000 -0.262 0.000 1.267 171 I HN 0.605 nan 8.210 nan 0.000 0.430 172 S N 3.084 118.725 115.700 -0.100 0.000 2.647 172 S HA 0.389 4.859 4.470 0.000 0.000 0.284 172 S C -0.076 174.674 174.600 0.251 0.000 1.134 172 S CA -0.643 57.573 58.200 0.026 0.000 1.027 172 S CB 0.592 63.804 63.200 0.020 0.000 1.180 172 S HN 0.677 nan 8.310 nan 0.000 0.521 173 D N 1.024 121.567 120.400 0.238 0.000 2.419 173 D HA 0.156 4.796 4.640 0.000 0.000 0.236 173 D C -0.071 176.302 176.300 0.122 0.000 1.165 173 D CA 0.469 54.583 54.000 0.191 0.000 0.882 173 D CB -0.129 40.734 40.800 0.106 0.000 1.201 173 D HN 0.515 nan 8.370 nan 0.000 0.443 174 R N 1.237 121.776 120.500 0.065 0.000 2.122 174 R HA -0.249 4.092 4.340 0.000 0.000 0.223 174 R C -0.225 176.121 176.300 0.076 0.000 0.767 174 R CA 0.687 56.822 56.100 0.058 0.000 0.616 174 R CB -1.212 29.116 30.300 0.047 0.000 1.729 174 R HN 0.232 nan 8.270 nan 0.000 0.548 175 R N 1.166 121.722 120.500 0.094 0.000 2.480 175 R HA 0.288 4.628 4.340 0.000 0.000 0.306 175 R C 0.506 176.858 176.300 0.086 0.000 0.958 175 R CA -0.432 55.724 56.100 0.093 0.000 0.861 175 R CB 1.939 32.303 30.300 0.108 0.000 1.171 175 R HN 0.507 nan 8.270 nan 0.000 0.445 176 G N 1.526 110.368 108.800 0.070 0.000 2.349 176 G HA2 0.155 4.115 3.960 0.000 0.000 0.232 176 G HA3 0.155 4.115 3.960 0.000 0.000 0.232 176 G C -0.050 174.890 174.900 0.067 0.000 1.240 176 G CA -0.147 44.984 45.100 0.051 0.000 0.870 176 G HN 0.397 nan 8.290 nan 0.000 0.528 177 V N 1.586 121.524 119.914 0.041 0.000 2.769 177 V HA 0.724 4.845 4.120 0.000 0.000 0.312 177 V C -0.606 175.491 176.094 0.006 0.000 1.061 177 V CA -1.390 60.947 62.300 0.061 0.000 0.931 177 V CB 2.104 33.974 31.823 0.077 0.000 1.010 177 V HN 0.753 nan 8.190 nan 0.000 0.433 178 N N 4.351 123.073 118.700 0.036 0.000 2.269 178 N HA 0.579 5.319 4.740 0.000 0.000 0.304 178 N C -1.694 173.742 175.510 -0.124 0.000 1.072 178 N CA -0.411 52.614 53.050 -0.041 0.000 0.802 178 N CB 2.268 40.775 38.487 0.033 0.000 1.348 178 N HN 0.527 nan 8.380 nan 0.000 0.484 179 L N 3.010 124.143 121.223 -0.150 0.000 2.387 179 L HA 0.405 4.746 4.340 0.000 0.000 0.259 179 L C -2.320 174.459 176.870 -0.152 0.000 1.050 179 L CA -1.722 53.029 54.840 -0.147 0.000 0.922 179 L CB 0.751 42.758 42.059 -0.086 0.000 1.280 179 L HN 0.264 nan 8.230 nan 0.000 0.449 180 P HA 0.206 nan 4.420 nan 0.000 0.264 180 P C 1.017 178.253 177.300 -0.108 0.000 1.193 180 P CA 0.594 63.574 63.100 -0.200 0.000 0.763 180 P CB 0.805 32.304 31.700 -0.334 0.000 0.810 181 G N 1.865 110.598 108.800 -0.112 0.000 2.228 181 G HA2 -0.308 3.652 3.960 0.000 0.000 0.270 181 G HA3 -0.308 3.652 3.960 0.000 0.000 0.270 181 G C 0.278 175.083 174.900 -0.159 0.000 0.976 181 G CA 0.055 45.011 45.100 -0.240 0.000 0.636 181 G HN 0.636 nan 8.290 nan 0.000 0.542 182 C N 1.439 120.737 119.300 -0.003 0.000 2.369 182 C HA 0.497 4.957 4.460 0.000 0.000 0.358 182 C C 0.282 175.383 174.990 0.184 0.000 1.274 182 C CA -0.730 58.326 59.018 0.063 0.000 1.935 182 C CB 0.679 28.436 27.740 0.029 0.000 2.431 182 C HN 0.462 nan 8.230 nan 0.000 0.545 183 D N 2.580 123.089 120.400 0.182 0.000 2.402 183 D HA 0.302 4.942 4.640 0.000 0.000 0.235 183 D C 0.224 176.568 176.300 0.073 0.000 1.226 183 D CA 0.120 54.208 54.000 0.146 0.000 0.918 183 D CB 0.465 41.348 40.800 0.139 0.000 1.043 183 D HN 0.241 nan 8.370 nan 0.000 0.506 184 V N 2.091 121.996 119.914 -0.014 0.000 3.264 184 V HA 0.136 4.256 4.120 0.000 0.000 0.304 184 V C 0.770 176.844 176.094 -0.032 0.000 1.086 184 V CA -0.188 62.048 62.300 -0.108 0.000 1.090 184 V CB 1.106 32.711 31.823 -0.364 0.000 1.112 184 V HN 0.509 nan 8.190 nan 0.000 0.472 185 D N 1.751 122.169 120.400 0.030 0.000 2.945 185 D HA 0.290 4.930 4.640 0.000 0.000 0.366 185 D C -0.302 176.036 176.300 0.063 0.000 1.352 185 D CA -0.070 53.976 54.000 0.077 0.000 0.810 185 D CB 0.828 41.715 40.800 0.145 0.000 1.170 185 D HN 0.279 nan 8.370 nan 0.000 0.461 186 L N 1.984 123.185 121.223 -0.038 0.000 2.436 186 L HA 0.288 4.628 4.340 0.000 0.000 0.265 186 L C -1.635 175.233 176.870 -0.004 0.000 1.168 186 L CA -1.367 53.453 54.840 -0.032 0.000 0.815 186 L CB 0.257 42.240 42.059 -0.126 0.000 1.109 186 L HN -0.136 nan 8.230 nan 0.000 0.462 187 P HA 0.063 nan 4.420 nan 0.000 0.272 187 P C -0.094 177.220 177.300 0.024 0.000 1.223 187 P CA -0.269 62.845 63.100 0.023 0.000 0.784 187 P CB 1.249 32.967 31.700 0.030 0.000 0.923 188 A N 3.516 126.355 122.820 0.031 0.000 1.824 188 A HA -0.080 4.240 4.320 0.000 0.000 0.215 188 A C 1.093 178.708 177.584 0.053 0.000 1.209 188 A CA 1.512 53.576 52.037 0.044 0.000 0.614 188 A CB -1.139 17.883 19.000 0.037 0.000 0.852 188 A HN 0.480 nan 8.150 nan 0.000 0.447 189 V N 1.437 121.377 119.914 0.043 0.000 2.406 189 V HA 0.484 4.605 4.120 0.000 0.000 0.272 189 V C 0.579 176.699 176.094 0.044 0.000 1.043 189 V CA -0.103 62.224 62.300 0.045 0.000 0.915 189 V CB 0.750 32.595 31.823 0.035 0.000 0.988 189 V HN 0.791 nan 8.190 nan 0.000 0.466 190 S N 6.070 121.800 115.700 0.050 0.000 2.671 190 S HA 0.618 5.088 4.470 0.000 0.000 0.272 190 S C 1.392 176.022 174.600 0.051 0.000 1.174 190 S CA -0.012 58.216 58.200 0.047 0.000 1.004 190 S CB 1.442 64.672 63.200 0.049 0.000 1.077 190 S HN 1.378 nan 8.310 nan 0.000 0.553 191 A N 0.507 123.356 122.820 0.049 0.000 1.930 191 A HA -0.021 4.299 4.320 0.000 0.000 0.217 191 A C 2.174 179.796 177.584 0.063 0.000 1.175 191 A CA 1.589 53.656 52.037 0.050 0.000 0.627 191 A CB -0.924 18.102 19.000 0.042 0.000 0.815 191 A HN 0.896 nan 8.150 nan 0.000 0.443 192 K N -0.425 120.017 120.400 0.070 0.000 2.057 192 K HA -0.190 4.130 4.320 0.000 0.000 0.207 192 K C 1.210 177.882 176.600 0.120 0.000 1.049 192 K CA 1.659 58.002 56.287 0.094 0.000 0.931 192 K CB -0.169 32.387 32.500 0.093 0.000 0.714 192 K HN 0.373 nan 8.250 nan 0.000 0.440 193 D N 0.283 120.740 120.400 0.095 0.000 2.117 193 D HA -0.118 4.522 4.640 0.000 0.000 0.198 193 D C 1.996 178.338 176.300 0.070 0.000 0.982 193 D CA 0.993 55.041 54.000 0.080 0.000 0.828 193 D CB -0.103 40.734 40.800 0.061 0.000 0.967 193 D HN 0.177 nan 8.370 nan 0.000 0.464 194 R N 0.306 120.846 120.500 0.067 0.000 2.103 194 R HA -0.105 4.235 4.340 0.000 0.000 0.242 194 R C 2.332 178.685 176.300 0.088 0.000 1.142 194 R CA 0.869 57.007 56.100 0.062 0.000 0.960 194 R CB -0.353 29.979 30.300 0.054 0.000 0.858 194 R HN 0.098 nan 8.270 nan 0.000 0.439 195 V N 1.192 121.175 119.914 0.116 0.000 2.358 195 V HA -0.221 3.899 4.120 0.000 0.000 0.246 195 V C 1.502 177.756 176.094 0.266 0.000 1.047 195 V CA 1.906 64.306 62.300 0.167 0.000 1.035 195 V CB -0.415 31.494 31.823 0.144 0.000 0.658 195 V HN 0.265 nan 8.190 nan 0.000 0.452 196 D N 0.185 120.738 120.400 0.254 0.000 2.144 196 D HA -0.099 4.541 4.640 0.000 0.000 0.199 196 D C 2.129 178.472 176.300 0.071 0.000 0.984 196 D CA 1.098 55.235 54.000 0.227 0.000 0.834 196 D CB -0.230 40.690 40.800 0.201 0.000 0.955 196 D HN 0.333 nan 8.370 nan 0.000 0.465 197 L N 0.263 121.503 121.223 0.028 0.000 2.093 197 L HA -0.145 4.195 4.340 0.000 0.000 0.208 197 L C 2.542 179.417 176.870 0.008 0.000 1.085 197 L CA 0.923 55.745 54.840 -0.030 0.000 0.755 197 L CB -0.335 41.711 42.059 -0.022 0.000 0.904 197 L HN 0.036 nan 8.230 nan 0.000 0.435 198 Q N -0.296 119.551 119.800 0.077 0.000 2.167 198 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 198 Q C 2.173 178.242 176.000 0.114 0.000 0.970 198 Q CA 1.507 57.359 55.803 0.083 0.000 0.855 198 Q CB -0.061 28.741 28.738 0.106 0.000 0.911 198 Q HN 0.420 nan 8.270 nan 0.000 0.438 199 F N 0.099 120.063 119.950 0.024 0.000 2.146 199 F HA 0.016 4.543 4.527 0.000 0.000 0.298 199 F C 1.867 177.636 175.800 -0.051 0.000 1.096 199 F CA 1.843 59.855 58.000 0.020 0.000 1.275 199 F CB -0.766 38.232 39.000 -0.004 0.000 1.008 199 F HN 0.090 nan 8.300 nan 0.000 0.480 200 G N 0.156 108.848 108.800 -0.180 0.000 2.440 200 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 200 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 200 G C 1.733 176.475 174.900 -0.262 0.000 1.154 200 G CA 1.300 46.207 45.100 -0.322 0.000 0.767 200 G HN 0.356 nan 8.290 nan 0.000 0.552 201 V N 0.733 120.551 119.914 -0.160 0.000 2.358 201 V HA -0.162 3.958 4.120 0.000 0.000 0.246 201 V C 2.642 178.659 176.094 -0.129 0.000 1.047 201 V CA 2.206 64.435 62.300 -0.118 0.000 1.035 201 V CB -0.565 31.221 31.823 -0.062 0.000 0.658 201 V HN 0.466 nan 8.190 nan 0.000 0.452 202 E N -0.264 119.857 120.200 -0.133 0.000 2.110 202 E HA -0.212 4.138 4.350 0.000 0.000 0.193 202 E C 2.166 178.655 176.600 -0.186 0.000 0.988 202 E CA 0.984 57.313 56.400 -0.118 0.000 0.804 202 E CB -0.096 29.571 29.700 -0.054 0.000 0.745 202 E HN 0.516 nan 8.360 nan 0.000 0.458 203 Q N -0.684 118.916 119.800 -0.333 0.000 2.403 203 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 203 Q C 0.867 176.730 176.000 -0.227 0.000 0.932 203 Q CA 0.726 56.327 55.803 -0.336 0.000 0.945 203 Q CB 0.964 29.352 28.738 -0.584 0.000 1.045 203 Q HN 0.374 nan 8.270 nan 0.000 0.511 204 G N 1.590 110.274 108.800 -0.194 0.000 2.272 204 G HA2 -0.256 3.704 3.960 0.000 0.000 0.280 204 G HA3 -0.256 3.704 3.960 0.000 0.000 0.280 204 G C 0.376 175.187 174.900 -0.148 0.000 1.067 204 G CA 0.331 45.344 45.100 -0.145 0.000 0.902 204 G HN 0.327 nan 8.290 nan 0.000 0.500 205 V N -3.011 116.796 119.914 -0.179 0.000 3.096 205 V HA 0.447 4.567 4.120 0.000 0.000 0.306 205 V C 1.162 177.173 176.094 -0.139 0.000 1.088 205 V CA 0.596 62.792 62.300 -0.173 0.000 1.129 205 V CB 1.086 32.775 31.823 -0.223 0.000 1.014 205 V HN 0.170 nan 8.190 nan 0.000 0.486 206 D N 2.068 122.391 120.400 -0.128 0.000 2.301 206 D HA 0.166 4.806 4.640 0.000 0.000 0.206 206 D C 0.671 176.922 176.300 -0.082 0.000 0.979 206 D CA 1.397 55.341 54.000 -0.093 0.000 0.874 206 D CB 0.436 41.191 40.800 -0.075 0.000 0.968 206 D HN 0.813 nan 8.370 nan 0.000 0.510 207 M N -0.751 118.777 119.600 -0.120 0.000 2.682 207 M HA 0.414 4.894 4.480 0.000 0.000 0.272 207 M C -1.968 174.234 176.300 -0.164 0.000 1.232 207 M CA -0.879 54.371 55.300 -0.083 0.000 0.849 207 M CB 2.682 35.293 32.600 0.018 0.000 1.695 207 M HN -0.408 nan 8.290 nan 0.000 0.481 208 I N 2.258 122.793 120.570 -0.058 0.000 2.433 208 I HA 0.463 4.633 4.170 0.000 0.000 0.292 208 I C -1.327 174.903 176.117 0.187 0.000 1.001 208 I CA -0.502 60.757 61.300 -0.068 0.000 1.119 208 I CB 1.609 39.576 38.000 -0.055 0.000 1.289 208 I HN 0.596 nan 8.210 nan 0.000 0.438 209 F N 4.460 124.356 119.950 -0.089 0.000 2.309 209 F HA 0.440 4.967 4.527 0.000 0.000 0.366 209 F C 0.899 176.650 175.800 -0.082 0.000 1.104 209 F CA -1.572 56.382 58.000 -0.076 0.000 1.179 209 F CB 0.486 39.445 39.000 -0.068 0.000 1.437 209 F HN 0.458 nan 8.300 nan 0.000 0.528 210 A N 2.447 125.326 122.820 0.099 0.000 2.444 210 A HA 0.393 4.713 4.320 0.000 0.000 0.273 210 A C 0.681 178.259 177.584 -0.010 0.000 1.136 210 A CA -0.058 51.998 52.037 0.032 0.000 0.799 210 A CB -0.123 18.890 19.000 0.022 0.000 1.081 210 A HN 0.530 nan 8.150 nan 0.000 0.509 211 S N 1.583 117.274 115.700 -0.015 0.000 2.576 211 S HA 0.415 4.885 4.470 0.000 0.000 0.276 211 S C -0.033 174.561 174.600 -0.010 0.000 1.339 211 S CA -0.081 58.042 58.200 -0.128 0.000 1.039 211 S CB -0.286 62.863 63.200 -0.085 0.000 0.902 211 S HN 0.746 nan 8.310 nan 0.000 0.516 212 F N 0.096 120.044 119.950 -0.005 0.000 3.004 212 F HA -0.168 4.359 4.527 0.000 0.000 0.264 212 F C 0.182 175.965 175.800 -0.028 0.000 0.979 212 F CA -0.193 57.794 58.000 -0.021 0.000 0.896 212 F CB -1.646 37.340 39.000 -0.025 0.000 0.813 212 F HN 0.359 nan 8.300 nan 0.000 0.804 213 I N 1.543 122.149 120.570 0.060 0.000 2.496 213 I HA 0.126 4.296 4.170 0.000 0.000 0.285 213 I C 1.479 177.608 176.117 0.021 0.000 1.080 213 I CA 0.334 61.655 61.300 0.035 0.000 1.404 213 I CB 1.252 39.254 38.000 0.002 0.000 1.403 213 I HN 0.509 nan 8.210 nan 0.000 0.539 214 R N 2.939 123.446 120.500 0.011 0.000 2.541 214 R HA 0.317 4.657 4.340 0.000 0.000 0.332 214 R C 0.008 176.297 176.300 -0.018 0.000 0.951 214 R CA -0.264 55.826 56.100 -0.017 0.000 1.136 214 R CB 0.736 31.014 30.300 -0.036 0.000 1.449 214 R HN 0.460 nan 8.270 nan 0.000 0.531 215 S N -0.728 114.968 115.700 -0.006 0.000 2.536 215 S HA 0.558 5.028 4.470 0.000 0.000 0.271 215 S C 0.277 174.876 174.600 -0.001 0.000 1.134 215 S CA -0.109 58.088 58.200 -0.005 0.000 0.897 215 S CB 1.935 65.133 63.200 -0.002 0.000 1.094 215 S HN 0.265 nan 8.310 nan 0.000 0.473 216 A N 2.806 125.625 122.820 -0.003 0.000 2.076 216 A HA -0.061 4.259 4.320 0.000 0.000 0.220 216 A C 1.526 179.111 177.584 0.002 0.000 1.160 216 A CA 1.800 53.836 52.037 -0.002 0.000 0.653 216 A CB -0.547 18.451 19.000 -0.003 0.000 0.801 216 A HN 0.903 nan 8.150 nan 0.000 0.455 217 E N -0.460 119.743 120.200 0.004 0.000 2.158 217 E HA -0.154 4.196 4.350 0.000 0.000 0.191 217 E C 2.106 178.711 176.600 0.009 0.000 0.982 217 E CA 0.903 57.306 56.400 0.006 0.000 0.823 217 E CB -0.206 29.498 29.700 0.007 0.000 0.766 217 E HN 0.718 nan 8.360 nan 0.000 0.468 218 Q N 0.627 120.432 119.800 0.010 0.000 2.124 218 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 218 Q C 2.419 178.427 176.000 0.013 0.000 0.977 218 Q CA 1.250 57.062 55.803 0.014 0.000 0.850 218 Q CB -0.043 28.706 28.738 0.017 0.000 0.901 218 Q HN 0.189 nan 8.270 nan 0.000 0.429 219 V N 0.506 120.425 119.914 0.008 0.000 2.343 219 V HA -0.191 3.929 4.120 0.000 0.000 0.247 219 V C 2.295 178.393 176.094 0.007 0.000 1.051 219 V CA 1.938 64.242 62.300 0.007 0.000 1.036 219 V CB -1.200 30.625 31.823 0.003 0.000 0.654 219 V HN 0.491 nan 8.190 nan 0.000 0.451 220 G N -0.231 108.573 108.800 0.007 0.000 2.432 220 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 220 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 220 G C 1.209 176.115 174.900 0.009 0.000 1.135 220 G CA 0.996 46.100 45.100 0.007 0.000 0.767 220 G HN 0.508 nan 8.290 nan 0.000 0.550 221 D N 0.230 120.636 120.400 0.011 0.000 2.178 221 D HA -0.070 4.570 4.640 0.000 0.000 0.202 221 D C 2.723 179.031 176.300 0.013 0.000 0.974 221 D CA 0.554 54.562 54.000 0.014 0.000 0.841 221 D CB -0.240 40.571 40.800 0.018 0.000 0.953 221 D HN 0.236 nan 8.370 nan 0.000 0.478 222 V N 0.763 120.684 119.914 0.011 0.000 2.515 222 V HA -0.178 3.942 4.120 0.000 0.000 0.250 222 V C 2.456 178.551 176.094 0.002 0.000 1.058 222 V CA 1.120 63.425 62.300 0.007 0.000 1.064 222 V CB -0.309 31.518 31.823 0.007 0.000 0.675 222 V HN -0.003 nan 8.190 nan 0.000 0.461 223 R N 0.954 121.455 120.500 0.003 0.000 2.073 223 R HA -0.106 4.234 4.340 0.000 0.000 0.234 223 R C 2.255 178.556 176.300 0.002 0.000 1.134 223 R CA 1.649 57.749 56.100 0.000 0.000 0.952 223 R CB -0.462 29.840 30.300 0.002 0.000 0.850 223 R HN 0.481 nan 8.270 nan 0.000 0.433 224 K N -0.490 119.913 120.400 0.006 0.000 2.063 224 K HA -0.109 4.212 4.320 0.000 0.000 0.208 224 K C 2.021 178.626 176.600 0.009 0.000 1.048 224 K CA 1.572 57.864 56.287 0.008 0.000 0.928 224 K CB -0.259 32.247 32.500 0.011 0.000 0.713 224 K HN 0.235 nan 8.250 nan 0.000 0.442 225 A N 1.197 124.023 122.820 0.010 0.000 1.972 225 A HA -0.105 4.215 4.320 0.000 0.000 0.219 225 A C 2.055 179.643 177.584 0.006 0.000 1.169 225 A CA 1.208 53.253 52.037 0.012 0.000 0.635 225 A CB -0.492 18.517 19.000 0.014 0.000 0.810 225 A HN 0.172 nan 8.150 nan 0.000 0.446 226 L N -1.418 119.803 121.223 -0.003 0.000 2.240 226 L HA 0.191 4.531 4.340 0.000 0.000 0.211 226 L C 1.558 178.424 176.870 -0.008 0.000 1.106 226 L CA 0.423 55.255 54.840 -0.013 0.000 0.793 226 L CB -0.911 41.135 42.059 -0.022 0.000 0.927 226 L HN 0.640 nan 8.230 nan 0.000 0.446 227 G N 0.323 109.122 108.800 -0.001 0.000 2.796 227 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 227 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 227 G C -1.855 173.043 174.900 -0.003 0.000 1.381 227 G CA -0.171 44.930 45.100 0.001 0.000 0.867 227 G HN 0.118 nan 8.290 nan 0.000 0.552 228 P HA -0.026 nan 4.420 nan 0.000 0.221 228 P C 1.285 178.581 177.300 -0.006 0.000 1.150 228 P CA 1.538 64.637 63.100 -0.002 0.000 0.800 228 P CB 0.021 31.721 31.700 0.000 0.000 0.787 229 K N -0.481 119.914 120.400 -0.008 0.000 2.486 229 K HA 0.100 4.420 4.320 0.000 0.000 0.194 229 K C 1.632 178.218 176.600 -0.023 0.000 1.033 229 K CA 0.840 57.119 56.287 -0.014 0.000 1.004 229 K CB -0.165 32.327 32.500 -0.014 0.000 0.798 229 K HN 0.164 nan 8.250 nan 0.000 0.495 230 G N 1.632 110.418 108.800 -0.022 0.000 4.044 230 G HA2 -0.014 3.946 3.960 0.000 0.000 0.297 230 G HA3 -0.014 3.946 3.960 0.000 0.000 0.297 230 G C 0.898 175.784 174.900 -0.024 0.000 1.101 230 G CA -0.489 44.593 45.100 -0.031 0.000 0.884 230 G HN 0.204 nan 8.290 nan 0.000 0.538 231 R N -0.554 119.936 120.500 -0.016 0.000 2.189 231 R HA 0.033 4.373 4.340 0.000 0.000 0.223 231 R C 0.357 176.652 176.300 -0.010 0.000 1.092 231 R CA 1.201 57.295 56.100 -0.010 0.000 0.989 231 R CB 0.038 30.335 30.300 -0.005 0.000 0.876 231 R HN 0.019 nan 8.270 nan 0.000 0.457 232 D N 0.750 121.141 120.400 -0.015 0.000 2.349 232 D HA 0.205 4.845 4.640 0.000 0.000 0.214 232 D C 0.379 176.667 176.300 -0.020 0.000 1.063 232 D CA 0.066 54.057 54.000 -0.014 0.000 0.847 232 D CB 0.330 41.121 40.800 -0.014 0.000 0.933 232 D HN 0.227 nan 8.370 nan 0.000 0.513 233 I N 1.411 121.965 120.570 -0.028 0.000 2.474 233 I HA 0.078 4.248 4.170 0.000 0.000 0.287 233 I C 0.791 176.896 176.117 -0.020 0.000 1.048 233 I CA -0.194 61.084 61.300 -0.036 0.000 1.383 233 I CB 0.823 38.790 38.000 -0.056 0.000 1.412 233 I HN -0.345 nan 8.210 nan 0.000 0.531 234 M N 6.511 126.105 119.600 -0.011 0.000 2.235 234 M HA 0.383 4.863 4.480 0.000 0.000 0.351 234 M C -0.448 175.865 176.300 0.022 0.000 1.178 234 M CA -0.027 55.279 55.300 0.010 0.000 1.143 234 M CB 1.033 33.649 32.600 0.026 0.000 1.530 234 M HN 0.396 nan 8.290 nan 0.000 0.461 235 I N 4.337 124.922 120.570 0.025 0.000 2.359 235 I HA 0.279 4.449 4.170 0.000 0.000 0.284 235 I C -0.654 175.486 176.117 0.039 0.000 1.018 235 I CA -0.600 60.719 61.300 0.032 0.000 1.173 235 I CB 0.803 38.811 38.000 0.013 0.000 1.326 235 I HN 0.458 nan 8.210 nan 0.000 0.462 236 I N 5.590 126.208 120.570 0.080 0.000 2.304 236 I HA 0.178 4.348 4.170 0.000 0.000 0.291 236 I C 0.175 176.284 176.117 -0.013 0.000 1.018 236 I CA -0.486 60.827 61.300 0.022 0.000 1.260 236 I CB 0.994 38.996 38.000 0.003 0.000 1.390 236 I HN 0.514 nan 8.210 nan 0.000 0.475 237 C N 6.670 125.943 119.300 -0.044 0.000 2.394 237 C HA 0.231 4.691 4.460 0.000 0.000 0.362 237 C C 0.959 175.892 174.990 -0.095 0.000 1.268 237 C CA -0.900 58.088 59.018 -0.051 0.000 1.828 237 C CB -0.569 27.149 27.740 -0.036 0.000 2.442 237 C HN 0.589 nan 8.230 nan 0.000 0.549 238 K N 3.760 124.095 120.400 -0.110 0.000 2.285 238 K HA 0.347 4.667 4.320 0.000 0.000 0.286 238 K C -0.282 176.232 176.600 -0.142 0.000 1.072 238 K CA -0.120 56.071 56.287 -0.160 0.000 0.913 238 K CB 0.434 32.810 32.500 -0.207 0.000 1.067 238 K HN 0.516 nan 8.250 nan 0.000 0.479 239 I N 4.182 124.683 120.570 -0.115 0.000 2.308 239 I HA 0.039 4.209 4.170 0.000 0.000 0.293 239 I C 0.718 176.789 176.117 -0.077 0.000 1.078 239 I CA 0.360 61.615 61.300 -0.075 0.000 1.292 239 I CB 0.485 38.454 38.000 -0.052 0.000 1.423 239 I HN 0.726 nan 8.210 nan 0.000 0.493 240 E N 4.519 124.683 120.200 -0.060 0.000 2.562 240 E HA 0.094 4.444 4.350 0.000 0.000 0.214 240 E C -0.301 176.358 176.600 0.100 0.000 0.979 240 E CA -0.150 56.236 56.400 -0.023 0.000 1.002 240 E CB 0.555 30.138 29.700 -0.194 0.000 1.048 240 E HN 0.789 nan 8.360 nan 0.000 0.488 241 N N -1.256 117.491 118.700 0.078 0.000 3.039 241 N HA 0.032 4.772 4.740 0.000 0.000 0.257 241 N C 0.493 176.029 175.510 0.043 0.000 1.497 241 N CA -0.723 52.379 53.050 0.086 0.000 0.861 241 N CB 0.205 38.734 38.487 0.071 0.000 1.479 241 N HN -0.039 nan 8.380 nan 0.000 0.547 242 H N -1.999 117.088 119.070 0.027 0.000 2.421 242 H HA 0.007 4.563 4.556 0.000 0.000 0.298 242 H C 1.035 176.373 175.328 0.015 0.000 1.087 242 H CA 1.498 57.556 56.048 0.017 0.000 1.330 242 H CB -0.053 29.716 29.762 0.011 0.000 1.388 242 H HN 0.603 nan 8.280 nan 0.000 0.526 243 Q N 0.560 120.060 119.800 -0.500 0.000 2.079 243 Q HA -0.038 4.302 4.340 0.000 0.000 0.200 243 Q C 2.788 178.720 176.000 -0.114 0.000 0.974 243 Q CA 1.057 56.683 55.803 -0.295 0.000 0.840 243 Q CB -0.173 28.376 28.738 -0.315 0.000 0.898 243 Q HN 0.710 nan 8.270 nan 0.000 0.430 244 G N 0.366 109.114 108.800 -0.086 0.000 2.422 244 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 244 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 244 G C 1.500 176.386 174.900 -0.024 0.000 1.146 244 G CA 0.907 45.984 45.100 -0.039 0.000 0.769 244 G HN 0.204 nan 8.290 nan 0.000 0.547 245 V N 0.200 120.107 119.914 -0.010 0.000 2.379 245 V HA -0.196 3.924 4.120 0.000 0.000 0.245 245 V C 2.825 178.925 176.094 0.009 0.000 1.044 245 V CA 2.041 64.345 62.300 0.007 0.000 1.036 245 V CB -0.565 31.277 31.823 0.031 0.000 0.664 245 V HN 0.389 nan 8.190 nan 0.000 0.453 246 Q N 0.358 120.165 119.800 0.012 0.000 2.020 246 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 246 Q C 1.493 177.494 176.000 0.002 0.000 0.982 246 Q CA 1.510 57.322 55.803 0.016 0.000 0.838 246 Q CB -0.160 28.595 28.738 0.027 0.000 0.899 246 Q HN 0.597 nan 8.270 nan 0.000 0.423 247 N N 0.571 119.265 118.700 -0.009 0.000 2.362 247 N HA -0.013 4.727 4.740 0.000 0.000 0.211 247 N C 1.115 176.617 175.510 -0.012 0.000 1.170 247 N CA 0.116 53.159 53.050 -0.011 0.000 0.828 247 N CB 0.246 38.724 38.487 -0.016 0.000 1.034 247 N HN 0.191 nan 8.380 nan 0.000 0.475 248 I N 1.655 122.219 120.570 -0.011 0.000 2.194 248 I HA -0.293 3.877 4.170 0.000 0.000 0.246 248 I C 1.390 177.499 176.117 -0.014 0.000 1.093 248 I CA 1.669 62.960 61.300 -0.014 0.000 1.355 248 I CB -0.058 37.934 38.000 -0.012 0.000 1.046 248 I HN 0.017 nan 8.210 nan 0.000 0.413 249 D N -0.016 120.376 120.400 -0.013 0.000 2.104 249 D HA -0.180 4.460 4.640 0.000 0.000 0.194 249 D C 2.455 178.747 176.300 -0.013 0.000 0.994 249 D CA 1.991 55.983 54.000 -0.014 0.000 0.830 249 D CB -0.491 40.301 40.800 -0.014 0.000 0.959 249 D HN 0.540 nan 8.370 nan 0.000 0.452 250 S N 0.173 115.866 115.700 -0.011 0.000 2.406 250 S HA -0.053 4.417 4.470 0.000 0.000 0.228 250 S C 2.296 176.890 174.600 -0.010 0.000 1.020 250 S CA 0.352 58.547 58.200 -0.010 0.000 0.965 250 S CB -0.521 62.674 63.200 -0.008 0.000 0.798 250 S HN 0.240 nan 8.310 nan 0.000 0.488 251 I N 1.475 122.038 120.570 -0.012 0.000 2.252 251 I HA -0.100 4.070 4.170 0.000 0.000 0.245 251 I C 2.378 178.487 176.117 -0.014 0.000 1.102 251 I CA 1.228 62.520 61.300 -0.013 0.000 1.385 251 I CB -0.396 37.595 38.000 -0.016 0.000 1.064 251 I HN 0.259 nan 8.210 nan 0.000 0.414 252 I N 0.692 121.252 120.570 -0.016 0.000 2.286 252 I HA -0.291 3.879 4.170 0.000 0.000 0.248 252 I C 2.592 178.702 176.117 -0.013 0.000 1.115 252 I CA 1.341 62.631 61.300 -0.017 0.000 1.392 252 I CB -0.322 37.667 38.000 -0.019 0.000 1.065 252 I HN 0.258 nan 8.210 nan 0.000 0.418 253 E N 1.318 121.512 120.200 -0.011 0.000 2.058 253 E HA -0.253 4.097 4.350 0.000 0.000 0.194 253 E C 2.034 178.631 176.600 -0.005 0.000 0.997 253 E CA 1.624 58.019 56.400 -0.008 0.000 0.801 253 E CB 0.028 29.723 29.700 -0.008 0.000 0.746 253 E HN 0.359 nan 8.360 nan 0.000 0.450 254 E N 0.354 120.551 120.200 -0.005 0.000 2.122 254 E HA -0.000 4.350 4.350 0.000 0.000 0.190 254 E C 1.158 177.757 176.600 -0.002 0.000 0.977 254 E CA 0.753 57.151 56.400 -0.002 0.000 0.820 254 E CB -0.248 29.451 29.700 -0.002 0.000 0.770 254 E HN 0.325 nan 8.360 nan 0.000 0.462 255 S N 0.930 116.627 115.700 -0.005 0.000 2.626 255 S HA 0.099 4.569 4.470 0.000 0.000 0.257 255 S C 0.583 175.181 174.600 -0.003 0.000 1.288 255 S CA -0.417 57.780 58.200 -0.005 0.000 0.980 255 S CB 0.872 64.065 63.200 -0.011 0.000 0.975 255 S HN -0.102 nan 8.310 nan 0.000 0.577 256 D N -0.013 120.387 120.400 -0.000 0.000 2.398 256 D HA 0.381 5.021 4.640 0.000 0.000 0.210 256 D C 0.709 177.008 176.300 -0.003 0.000 1.094 256 D CA 0.649 54.650 54.000 0.003 0.000 0.839 256 D CB 0.586 41.393 40.800 0.011 0.000 0.963 256 D HN 0.804 nan 8.370 nan 0.000 0.506 257 G N 0.144 108.935 108.800 -0.014 0.000 2.320 257 G HA2 0.315 4.275 3.960 0.000 0.000 0.297 257 G HA3 0.315 4.275 3.960 0.000 0.000 0.297 257 G C -1.931 172.937 174.900 -0.053 0.000 1.344 257 G CA -0.721 44.360 45.100 -0.032 0.000 0.851 257 G HN -0.065 nan 8.290 nan 0.000 0.567 258 I N 0.380 120.903 120.570 -0.078 0.000 2.865 258 I HA 0.624 4.794 4.170 0.000 0.000 0.302 258 I C -0.346 175.679 176.117 -0.152 0.000 1.140 258 I CA -0.807 60.434 61.300 -0.098 0.000 1.021 258 I CB 2.080 40.039 38.000 -0.069 0.000 1.233 258 I HN 0.724 nan 8.210 nan 0.000 0.427 259 M N 5.246 124.739 119.600 -0.179 0.000 2.197 259 M HA 0.447 4.927 4.480 0.000 0.000 0.301 259 M C -1.611 174.598 176.300 -0.152 0.000 0.987 259 M CA -0.684 54.483 55.300 -0.222 0.000 0.921 259 M CB 1.667 34.060 32.600 -0.344 0.000 1.569 259 M HN 0.251 nan 8.290 nan 0.000 0.431 260 V N 5.084 124.927 119.914 -0.119 0.000 2.338 260 V HA 0.300 4.420 4.120 0.000 0.000 0.255 260 V C 0.602 176.648 176.094 -0.080 0.000 1.082 260 V CA -0.401 61.851 62.300 -0.081 0.000 0.951 260 V CB 0.232 32.023 31.823 -0.054 0.000 1.102 260 V HN 0.873 nan 8.190 nan 0.000 0.489 261 A N 5.351 128.119 122.820 -0.087 0.000 2.805 261 A HA 0.373 4.693 4.320 0.000 0.000 0.301 261 A C 1.458 179.019 177.584 -0.038 0.000 1.557 261 A CA -0.410 51.581 52.037 -0.077 0.000 1.254 261 A CB -0.251 18.679 19.000 -0.116 0.000 1.114 261 A HN 0.851 nan 8.150 nan 0.000 0.553 262 R N 1.709 122.194 120.500 -0.025 0.000 2.096 262 R HA -0.163 4.177 4.340 0.000 0.000 0.240 262 R C 2.331 178.637 176.300 0.010 0.000 1.139 262 R CA 2.164 58.261 56.100 -0.005 0.000 0.952 262 R CB -0.472 29.826 30.300 -0.004 0.000 0.854 262 R HN 0.672 nan 8.270 nan 0.000 0.436 263 G N 0.624 109.431 108.800 0.011 0.000 2.422 263 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 263 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 263 G C 0.904 175.832 174.900 0.047 0.000 1.146 263 G CA 1.109 46.226 45.100 0.028 0.000 0.769 263 G HN 0.291 nan 8.290 nan 0.000 0.547 264 D N 0.424 120.849 120.400 0.040 0.000 2.123 264 D HA -0.029 4.611 4.640 0.000 0.000 0.200 264 D C 2.610 178.963 176.300 0.088 0.000 0.976 264 D CA 0.451 54.497 54.000 0.077 0.000 0.831 264 D CB 0.013 40.831 40.800 0.031 0.000 0.974 264 D HN 0.278 nan 8.370 nan 0.000 0.469 265 L N 0.979 122.234 121.223 0.053 0.000 2.131 265 L HA -0.070 4.270 4.340 0.000 0.000 0.210 265 L C 2.574 179.482 176.870 0.063 0.000 1.092 265 L CA 1.099 55.974 54.840 0.058 0.000 0.759 265 L CB -0.449 41.630 42.059 0.032 0.000 0.903 265 L HN 0.063 nan 8.230 nan 0.000 0.435 266 G N -0.938 107.895 108.800 0.055 0.000 2.598 266 G HA2 -0.101 3.859 3.960 0.000 0.000 0.215 266 G HA3 -0.101 3.859 3.960 0.000 0.000 0.215 266 G C 1.540 176.486 174.900 0.076 0.000 1.131 266 G CA 0.418 45.550 45.100 0.054 0.000 0.785 266 G HN 0.187 nan 8.290 nan 0.000 0.539 267 V N 1.375 121.350 119.914 0.103 0.000 2.343 267 V HA -0.149 3.971 4.120 0.000 0.000 0.247 267 V C 2.462 178.643 176.094 0.145 0.000 1.051 267 V CA 2.430 64.823 62.300 0.156 0.000 1.036 267 V CB -0.295 31.633 31.823 0.175 0.000 0.654 267 V HN 0.782 nan 8.190 nan 0.000 0.451 268 E N -1.061 119.190 120.200 0.085 0.000 2.562 268 E HA 0.337 4.687 4.350 0.000 0.000 0.214 268 E C 0.182 176.800 176.600 0.030 0.000 0.979 268 E CA -0.059 56.363 56.400 0.036 0.000 1.002 268 E CB 0.347 30.058 29.700 0.018 0.000 1.048 268 E HN 0.520 nan 8.360 nan 0.000 0.488 269 I N 1.952 122.549 120.570 0.045 0.000 2.498 269 I HA 0.356 4.526 4.170 0.000 0.000 0.290 269 I C -2.471 173.664 176.117 0.029 0.000 1.032 269 I CA -3.087 58.233 61.300 0.033 0.000 1.073 269 I CB 1.941 39.968 38.000 0.044 0.000 1.251 269 I HN -0.231 nan 8.210 nan 0.000 0.426 270 P HA -0.068 nan 4.420 nan 0.000 0.263 270 P C 0.532 177.842 177.300 0.017 0.000 1.175 270 P CA 0.271 63.380 63.100 0.016 0.000 0.761 270 P CB 0.785 32.492 31.700 0.011 0.000 0.794 271 A N 5.086 127.915 122.820 0.014 0.000 1.903 271 A HA -0.260 4.060 4.320 0.000 0.000 0.219 271 A C 1.937 179.528 177.584 0.013 0.000 1.191 271 A CA 1.969 54.014 52.037 0.014 0.000 0.638 271 A CB -1.020 17.986 19.000 0.010 0.000 0.823 271 A HN 0.689 nan 8.150 nan 0.000 0.451 272 E N 0.443 120.650 120.200 0.011 0.000 2.160 272 E HA -0.233 4.117 4.350 0.000 0.000 0.195 272 E C 1.634 178.241 176.600 0.011 0.000 0.991 272 E CA 1.554 57.961 56.400 0.010 0.000 0.810 272 E CB -0.437 29.268 29.700 0.009 0.000 0.742 272 E HN 0.684 nan 8.360 nan 0.000 0.466 273 K N 0.693 121.100 120.400 0.012 0.000 2.116 273 K HA 0.023 4.344 4.320 0.000 0.000 0.203 273 K C 2.348 178.958 176.600 0.015 0.000 1.052 273 K CA 0.974 57.269 56.287 0.013 0.000 0.952 273 K CB 0.021 32.529 32.500 0.014 0.000 0.729 273 K HN 0.004 nan 8.250 nan 0.000 0.446 274 V N 1.438 121.362 119.914 0.017 0.000 2.490 274 V HA -0.206 3.914 4.120 0.000 0.000 0.250 274 V C 2.329 178.431 176.094 0.013 0.000 1.061 274 V CA 1.329 63.639 62.300 0.017 0.000 1.064 274 V CB -0.371 31.463 31.823 0.018 0.000 0.670 274 V HN 0.044 nan 8.190 nan 0.000 0.461 275 V N -0.224 119.699 119.914 0.014 0.000 2.295 275 V HA -0.226 3.894 4.120 0.000 0.000 0.246 275 V C 2.411 178.514 176.094 0.015 0.000 1.049 275 V CA 2.058 64.367 62.300 0.015 0.000 1.024 275 V CB -0.430 31.403 31.823 0.016 0.000 0.648 275 V HN 0.425 nan 8.190 nan 0.000 0.447 276 V N 0.234 120.155 119.914 0.013 0.000 2.427 276 V HA -0.207 3.913 4.120 0.000 0.000 0.248 276 V C 2.666 178.766 176.094 0.009 0.000 1.051 276 V CA 1.782 64.088 62.300 0.011 0.000 1.048 276 V CB -1.098 30.730 31.823 0.008 0.000 0.666 276 V HN 0.553 nan 8.190 nan 0.000 0.456 277 A N -0.657 122.170 122.820 0.010 0.000 1.933 277 A HA -0.302 4.019 4.320 0.000 0.000 0.218 277 A C 2.266 179.853 177.584 0.005 0.000 1.175 277 A CA 2.035 54.077 52.037 0.009 0.000 0.628 277 A CB -0.526 18.482 19.000 0.013 0.000 0.814 277 A HN 0.592 nan 8.150 nan 0.000 0.444 278 Q N -0.091 119.713 119.800 0.006 0.000 2.084 278 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 278 Q C 1.917 177.924 176.000 0.011 0.000 0.978 278 Q CA 1.935 57.740 55.803 0.005 0.000 0.844 278 Q CB -0.130 28.613 28.738 0.007 0.000 0.898 278 Q HN 0.706 nan 8.270 nan 0.000 0.426 279 K N 0.067 120.477 120.400 0.016 0.000 2.057 279 K HA -0.114 4.207 4.320 0.000 0.000 0.207 279 K C 2.114 178.720 176.600 0.009 0.000 1.049 279 K CA 1.449 57.748 56.287 0.019 0.000 0.931 279 K CB -0.105 32.404 32.500 0.015 0.000 0.714 279 K HN 0.278 nan 8.250 nan 0.000 0.440 280 I N 1.301 121.873 120.570 0.003 0.000 2.142 280 I HA -0.282 3.888 4.170 0.000 0.000 0.240 280 I C 2.230 178.344 176.117 -0.004 0.000 1.078 280 I CA 1.248 62.546 61.300 -0.003 0.000 1.343 280 I CB -0.363 37.635 38.000 -0.003 0.000 1.046 280 I HN 0.110 nan 8.210 nan 0.000 0.405 281 L N 0.379 121.600 121.223 -0.004 0.000 2.083 281 L HA -0.201 4.139 4.340 0.000 0.000 0.209 281 L C 2.541 179.408 176.870 -0.006 0.000 1.083 281 L CA 1.501 56.335 54.840 -0.009 0.000 0.752 281 L CB -0.571 41.478 42.059 -0.016 0.000 0.899 281 L HN 0.277 nan 8.230 nan 0.000 0.433 282 I N -0.632 119.941 120.570 0.005 0.000 2.252 282 I HA -0.224 3.946 4.170 0.000 0.000 0.245 282 I C 2.625 178.763 176.117 0.035 0.000 1.102 282 I CA 1.021 62.333 61.300 0.020 0.000 1.385 282 I CB -0.165 37.858 38.000 0.038 0.000 1.064 282 I HN 0.150 nan 8.210 nan 0.000 0.414 283 S N 0.592 116.308 115.700 0.026 0.000 2.382 283 S HA -0.163 4.307 4.470 0.000 0.000 0.228 283 S C 1.943 176.544 174.600 0.001 0.000 1.027 283 S CA 1.223 59.432 58.200 0.016 0.000 0.991 283 S CB -0.157 63.032 63.200 -0.017 0.000 0.823 283 S HN 0.356 nan 8.310 nan 0.000 0.469 284 K N 0.238 120.634 120.400 -0.007 0.000 2.097 284 K HA -0.032 4.288 4.320 0.000 0.000 0.206 284 K C 2.292 178.884 176.600 -0.013 0.000 1.049 284 K CA 1.176 57.454 56.287 -0.015 0.000 0.933 284 K CB -0.314 32.177 32.500 -0.016 0.000 0.717 284 K HN 0.328 nan 8.250 nan 0.000 0.442 285 C N 0.967 120.262 119.300 -0.008 0.000 2.440 285 C HA -0.051 4.410 4.460 0.000 0.000 0.278 285 C C 2.207 177.194 174.990 -0.005 0.000 1.295 285 C CA 0.676 59.688 59.018 -0.011 0.000 1.738 285 C CB -1.170 26.562 27.740 -0.014 0.000 1.987 285 C HN 0.537 nan 8.230 nan 0.000 0.492 286 N N 0.513 119.224 118.700 0.018 0.000 2.069 286 N HA -0.148 4.592 4.740 0.000 0.000 0.191 286 N C 1.547 177.052 175.510 -0.008 0.000 1.031 286 N CA 1.487 54.560 53.050 0.038 0.000 0.852 286 N CB -0.137 38.429 38.487 0.133 0.000 1.018 286 N HN 0.295 nan 8.380 nan 0.000 0.423 287 V N 1.256 121.157 119.914 -0.021 0.000 2.407 287 V HA -0.180 3.940 4.120 0.000 0.000 0.248 287 V C 2.265 178.322 176.094 -0.061 0.000 1.055 287 V CA 1.800 64.067 62.300 -0.056 0.000 1.049 287 V CB -0.790 31.004 31.823 -0.049 0.000 0.662 287 V HN 0.359 nan 8.190 nan 0.000 0.455 288 A N -0.437 122.359 122.820 -0.040 0.000 2.066 288 A HA 0.274 4.594 4.320 0.000 0.000 0.218 288 A C 2.040 179.602 177.584 -0.036 0.000 1.157 288 A CA 1.302 53.319 52.037 -0.034 0.000 0.670 288 A CB -0.589 18.397 19.000 -0.023 0.000 0.804 288 A HN 1.337 nan 8.150 nan 0.000 0.453 289 G N -1.050 107.725 108.800 -0.042 0.000 2.149 289 G HA2 -0.214 3.746 3.960 0.000 0.000 0.235 289 G HA3 -0.214 3.746 3.960 0.000 0.000 0.235 289 G C -0.079 174.809 174.900 -0.019 0.000 1.018 289 G CA 0.449 45.526 45.100 -0.038 0.000 0.728 289 G HN 0.600 nan 8.290 nan 0.000 0.508 290 K N 0.858 121.247 120.400 -0.018 0.000 2.316 290 K HA 0.520 4.840 4.320 0.000 0.000 0.251 290 K C -2.465 174.125 176.600 -0.018 0.000 0.934 290 K CA -2.203 54.076 56.287 -0.014 0.000 0.802 290 K CB 2.721 35.213 32.500 -0.015 0.000 1.171 290 K HN -0.001 nan 8.250 nan 0.000 0.426 291 P HA -0.062 nan 4.420 nan 0.000 0.265 291 P C -0.799 176.475 177.300 -0.043 0.000 1.193 291 P CA -0.147 62.938 63.100 -0.025 0.000 0.765 291 P CB 0.814 32.504 31.700 -0.017 0.000 0.823 292 V N 5.139 125.024 119.914 -0.048 0.000 2.588 292 V HA 0.467 4.587 4.120 0.000 0.000 0.304 292 V C -0.481 175.565 176.094 -0.080 0.000 1.042 292 V CA -1.034 61.228 62.300 -0.064 0.000 0.877 292 V CB 1.455 33.254 31.823 -0.040 0.000 0.996 292 V HN 0.306 nan 8.190 nan 0.000 0.425 293 I N 6.369 126.866 120.570 -0.121 0.000 2.377 293 I HA 0.403 4.573 4.170 0.000 0.000 0.293 293 I C -0.050 176.001 176.117 -0.111 0.000 0.987 293 I CA -0.380 60.841 61.300 -0.133 0.000 1.185 293 I CB 1.550 39.412 38.000 -0.230 0.000 1.341 293 I HN 0.621 nan 8.210 nan 0.000 0.455 294 C N 5.827 125.080 119.300 -0.078 0.000 2.373 294 C HA 0.644 5.104 4.460 0.000 0.000 0.354 294 C C 1.325 176.275 174.990 -0.065 0.000 1.249 294 C CA -0.128 58.854 59.018 -0.060 0.000 1.784 294 C CB -0.332 27.383 27.740 -0.042 0.000 2.408 294 C HN 0.968 nan 8.230 nan 0.000 0.542 295 A N 4.195 126.974 122.820 -0.069 0.000 2.026 295 A HA 0.323 4.643 4.320 0.000 0.000 0.201 295 A C 1.011 178.575 177.584 -0.033 0.000 1.318 295 A CA 0.871 52.870 52.037 -0.063 0.000 0.857 295 A CB -0.375 18.563 19.000 -0.103 0.000 0.939 295 A HN 0.868 nan 8.150 nan 0.000 0.476 296 T N -2.809 111.729 114.554 -0.026 0.000 2.950 296 T HA 0.498 4.848 4.350 0.000 0.000 0.288 296 T C -0.322 174.376 174.700 -0.003 0.000 1.035 296 T CA -0.294 61.802 62.100 -0.007 0.000 1.028 296 T CB 1.123 69.990 68.868 -0.001 0.000 1.109 296 T HN 0.393 nan 8.240 nan 0.000 0.514 297 Q N 0.496 120.300 119.800 0.006 0.000 2.443 297 Q HA -0.132 4.208 4.340 0.000 0.000 0.337 297 Q C -0.659 175.335 176.000 -0.011 0.000 1.401 297 Q CA 0.389 56.195 55.803 0.004 0.000 0.943 297 Q CB -1.395 27.348 28.738 0.008 0.000 1.177 297 Q HN 0.622 nan 8.270 nan 0.000 0.394 298 M N 0.875 120.465 119.600 -0.016 0.000 2.205 298 M HA 0.271 4.751 4.480 0.000 0.000 0.344 298 M C 0.683 176.954 176.300 -0.048 0.000 1.085 298 M CA -0.432 54.849 55.300 -0.031 0.000 1.001 298 M CB 1.194 33.779 32.600 -0.025 0.000 1.626 298 M HN 0.448 nan 8.290 nan 0.000 0.442 299 L N 1.978 123.155 121.223 -0.076 0.000 3.678 299 L HA -0.302 4.038 4.340 0.000 0.000 0.425 299 L C 1.379 178.179 176.870 -0.116 0.000 1.240 299 L CA 0.262 55.029 54.840 -0.122 0.000 0.876 299 L CB -1.465 40.514 42.059 -0.135 0.000 1.766 299 L HN 0.789 nan 8.230 nan 0.000 0.917 300 E N 0.963 121.114 120.200 -0.083 0.000 2.086 300 E HA -0.287 4.063 4.350 0.000 0.000 0.200 300 E C 1.990 178.507 176.600 -0.139 0.000 1.012 300 E CA 2.050 58.414 56.400 -0.060 0.000 0.812 300 E CB 0.054 29.748 29.700 -0.010 0.000 0.743 300 E HN 0.770 nan 8.360 nan 0.000 0.453 301 S N -0.290 115.285 115.700 -0.209 0.000 2.474 301 S HA -0.097 4.373 4.470 0.000 0.000 0.235 301 S C 1.854 176.012 174.600 -0.735 0.000 0.997 301 S CA 0.718 58.636 58.200 -0.470 0.000 0.949 301 S CB -0.105 62.952 63.200 -0.238 0.000 0.766 301 S HN 0.242 nan 8.310 nan 0.000 0.517 302 M N 1.626 120.985 119.600 -0.402 0.000 2.630 302 M HA -0.013 4.467 4.480 0.000 0.000 0.254 302 M C 1.502 177.702 176.300 -0.167 0.000 1.092 302 M CA 0.886 56.017 55.300 -0.282 0.000 1.087 302 M CB -1.101 31.388 32.600 -0.186 0.000 1.453 302 M HN 0.417 nan 8.290 nan 0.000 0.509 303 T N 0.059 114.464 114.554 -0.248 0.000 2.929 303 T HA -0.149 4.201 4.350 0.000 0.000 0.271 303 T C 1.067 175.826 174.700 0.097 0.000 1.085 303 T CA 1.312 63.396 62.100 -0.027 0.000 1.125 303 T CB -0.245 68.671 68.868 0.080 0.000 0.874 303 T HN 0.665 nan 8.240 nan 0.000 0.494 304 Y N -1.066 119.323 120.300 0.149 0.000 2.460 304 Y HA 0.471 5.021 4.550 0.000 0.000 0.276 304 Y C 0.258 176.357 175.900 0.332 0.000 1.119 304 Y CA -1.428 56.772 58.100 0.167 0.000 1.181 304 Y CB -0.281 38.225 38.460 0.078 0.000 1.304 304 Y HN -0.027 nan 8.280 nan 0.000 0.536 305 N N 4.581 123.269 118.700 -0.019 0.000 2.498 305 N HA 0.210 4.950 4.740 0.000 0.000 0.287 305 N C -2.117 173.219 175.510 -0.291 0.000 1.097 305 N CA -1.817 51.227 53.050 -0.010 0.000 0.973 305 N CB 1.337 39.751 38.487 -0.121 0.000 1.153 305 N HN 0.000 nan 8.380 nan 0.000 0.472 306 P HA -0.054 nan 4.420 nan 0.000 0.229 306 P C -0.433 176.621 177.300 -0.410 0.000 1.160 306 P CA 1.046 63.601 63.100 -0.908 0.000 0.777 306 P CB 0.632 31.942 31.700 -0.650 0.000 0.814 307 R N 0.444 120.788 120.500 -0.261 0.000 2.621 307 R HA 0.459 4.799 4.340 0.000 0.000 0.292 307 R C -2.486 173.675 176.300 -0.233 0.000 0.969 307 R CA -2.133 53.859 56.100 -0.180 0.000 0.887 307 R CB 2.172 32.423 30.300 -0.082 0.000 1.180 307 R HN 0.036 nan 8.270 nan 0.000 0.450 308 P HA 0.087 nan 4.420 nan 0.000 0.279 308 P C -0.376 176.795 177.300 -0.215 0.000 1.276 308 P CA -0.348 62.558 63.100 -0.323 0.000 0.801 308 P CB 0.752 32.156 31.700 -0.492 0.000 1.127 309 T N -2.758 111.699 114.554 -0.160 0.000 2.847 309 T HA 0.260 4.610 4.350 0.000 0.000 0.279 309 T C 1.359 176.009 174.700 -0.083 0.000 0.984 309 T CA -0.419 61.625 62.100 -0.094 0.000 0.988 309 T CB 0.999 69.832 68.868 -0.058 0.000 1.040 309 T HN 0.298 nan 8.240 nan 0.000 0.528 310 R N 1.212 121.686 120.500 -0.043 0.000 2.094 310 R HA -0.083 4.257 4.340 0.000 0.000 0.239 310 R C 2.528 178.816 176.300 -0.020 0.000 1.137 310 R CA 2.326 58.413 56.100 -0.020 0.000 0.943 310 R CB -1.355 28.942 30.300 -0.005 0.000 0.850 310 R HN 0.842 nan 8.270 nan 0.000 0.433 311 A N 0.404 123.211 122.820 -0.020 0.000 1.933 311 A HA -0.169 4.151 4.320 0.000 0.000 0.218 311 A C 2.012 179.580 177.584 -0.027 0.000 1.175 311 A CA 1.786 53.815 52.037 -0.014 0.000 0.628 311 A CB -0.535 18.459 19.000 -0.010 0.000 0.814 311 A HN 0.602 nan 8.150 nan 0.000 0.444 312 E N -0.421 119.746 120.200 -0.055 0.000 2.106 312 E HA -0.105 4.245 4.350 0.000 0.000 0.192 312 E C 1.943 178.495 176.600 -0.080 0.000 0.984 312 E CA 1.140 57.495 56.400 -0.075 0.000 0.806 312 E CB -0.232 29.398 29.700 -0.116 0.000 0.750 312 E HN 0.418 nan 8.360 nan 0.000 0.458 313 V N 1.463 121.327 119.914 -0.083 0.000 2.307 313 V HA -0.269 3.851 4.120 0.000 0.000 0.245 313 V C 2.550 178.639 176.094 -0.007 0.000 1.045 313 V CA 2.068 64.337 62.300 -0.052 0.000 1.024 313 V CB -0.584 31.229 31.823 -0.017 0.000 0.651 313 V HN 0.376 nan 8.190 nan 0.000 0.449 314 S N 0.098 115.804 115.700 0.010 0.000 2.402 314 S HA -0.253 4.217 4.470 0.000 0.000 0.229 314 S C 1.754 176.374 174.600 0.033 0.000 1.021 314 S CA 1.649 59.874 58.200 0.042 0.000 0.974 314 S CB -0.548 62.684 63.200 0.054 0.000 0.800 314 S HN 0.637 nan 8.310 nan 0.000 0.484 315 D N 1.434 121.838 120.400 0.007 0.000 2.117 315 D HA -0.092 4.548 4.640 0.000 0.000 0.197 315 D C 1.803 178.093 176.300 -0.016 0.000 0.987 315 D CA 1.340 55.342 54.000 0.002 0.000 0.829 315 D CB -0.356 40.438 40.800 -0.011 0.000 0.961 315 D HN 0.295 nan 8.370 nan 0.000 0.460 316 V N 0.594 120.487 119.914 -0.036 0.000 2.358 316 V HA -0.172 3.948 4.120 0.000 0.000 0.246 316 V C 2.555 178.587 176.094 -0.103 0.000 1.047 316 V CA 1.693 63.958 62.300 -0.058 0.000 1.035 316 V CB -0.877 30.915 31.823 -0.052 0.000 0.658 316 V HN 0.345 nan 8.190 nan 0.000 0.452 317 A N 0.408 123.162 122.820 -0.111 0.000 1.877 317 A HA -0.215 4.105 4.320 0.000 0.000 0.216 317 A C 2.042 179.410 177.584 -0.360 0.000 1.186 317 A CA 1.923 53.797 52.037 -0.271 0.000 0.620 317 A CB -0.638 18.288 19.000 -0.122 0.000 0.822 317 A HN 0.594 nan 8.150 nan 0.000 0.443 318 N N 0.266 118.957 118.700 -0.016 0.000 2.381 318 N HA -0.048 4.692 4.740 0.000 0.000 0.182 318 N C 1.758 177.314 175.510 0.078 0.000 1.025 318 N CA 1.133 54.282 53.050 0.166 0.000 0.888 318 N CB -0.298 38.304 38.487 0.192 0.000 0.965 318 N HN 0.506 nan 8.380 nan 0.000 0.438 319 A N 0.612 123.423 122.820 -0.015 0.000 1.968 319 A HA -0.025 4.295 4.320 0.000 0.000 0.217 319 A C 2.452 180.018 177.584 -0.030 0.000 1.169 319 A CA 0.876 52.906 52.037 -0.012 0.000 0.638 319 A CB -0.403 18.575 19.000 -0.036 0.000 0.812 319 A HN 0.083 nan 8.150 nan 0.000 0.446 320 V N -1.144 118.691 119.914 -0.131 0.000 2.323 320 V HA -0.165 3.956 4.120 0.000 0.000 0.244 320 V C 2.255 178.319 176.094 -0.050 0.000 1.041 320 V CA 1.648 63.845 62.300 -0.172 0.000 1.025 320 V CB -0.995 30.625 31.823 -0.338 0.000 0.656 320 V HN 0.518 nan 8.190 nan 0.000 0.451 321 F N 1.143 121.135 119.950 0.071 0.000 2.171 321 F HA -0.123 4.404 4.527 0.000 0.000 0.300 321 F C 2.209 178.107 175.800 0.164 0.000 1.090 321 F CA 1.221 59.291 58.000 0.116 0.000 1.293 321 F CB -1.318 37.733 39.000 0.086 0.000 1.013 321 F HN 0.255 nan 8.300 nan 0.000 0.486 322 N N -0.893 117.977 118.700 0.284 0.000 2.223 322 N HA -0.021 4.719 4.740 0.000 0.000 0.185 322 N C 1.476 177.147 175.510 0.269 0.000 1.016 322 N CA 0.930 54.105 53.050 0.209 0.000 0.863 322 N CB -0.180 38.379 38.487 0.121 0.000 0.983 322 N HN 0.387 nan 8.380 nan 0.000 0.429 323 G N -0.356 108.588 108.800 0.241 0.000 2.173 323 G HA2 -0.111 3.849 3.960 0.000 0.000 0.142 323 G HA3 -0.111 3.849 3.960 0.000 0.000 0.142 323 G C -0.012 174.924 174.900 0.059 0.000 1.019 323 G CA -0.130 45.104 45.100 0.224 0.000 0.699 323 G HN 0.469 nan 8.290 nan 0.000 0.495 324 A N 0.096 122.931 122.820 0.025 0.000 2.498 324 A HA 0.519 4.839 4.320 0.000 0.000 0.239 324 A C 1.044 178.601 177.584 -0.046 0.000 1.068 324 A CA 1.321 53.348 52.037 -0.016 0.000 0.766 324 A CB 0.210 19.193 19.000 -0.028 0.000 1.003 324 A HN 0.283 nan 8.150 nan 0.000 0.497 325 D N -0.008 120.364 120.400 -0.046 0.000 2.120 325 D HA 0.058 4.698 4.640 0.000 0.000 0.202 325 D C 0.130 176.399 176.300 -0.052 0.000 0.972 325 D CA 1.433 55.402 54.000 -0.052 0.000 0.837 325 D CB 0.089 40.866 40.800 -0.039 0.000 0.989 325 D HN 0.604 nan 8.370 nan 0.000 0.469 326 C N -0.039 119.230 119.300 -0.050 0.000 2.779 326 C HA 0.750 5.210 4.460 0.000 0.000 0.314 326 C C -0.378 174.582 174.990 -0.050 0.000 1.231 326 C CA -1.196 57.796 59.018 -0.044 0.000 1.652 326 C CB 1.572 29.293 27.740 -0.032 0.000 2.198 326 C HN 0.103 nan 8.230 nan 0.000 0.483 327 V N 0.175 120.065 119.914 -0.040 0.000 2.769 327 V HA 0.747 4.867 4.120 0.000 0.000 0.312 327 V C -0.620 175.463 176.094 -0.019 0.000 1.061 327 V CA -0.598 61.679 62.300 -0.038 0.000 0.931 327 V CB 1.662 33.460 31.823 -0.042 0.000 1.010 327 V HN 1.004 nan 8.190 nan 0.000 0.433 328 M N 3.766 123.356 119.600 -0.017 0.000 2.602 328 M HA 0.709 5.189 4.480 0.000 0.000 0.312 328 M C -1.999 174.310 176.300 0.015 0.000 1.181 328 M CA -0.830 54.475 55.300 0.008 0.000 0.910 328 M CB 2.289 34.893 32.600 0.007 0.000 1.723 328 M HN 0.736 nan 8.290 nan 0.000 0.459 329 L N 2.089 123.333 121.223 0.035 0.000 2.362 329 L HA 0.469 4.809 4.340 0.000 0.000 0.275 329 L C -0.101 176.801 176.870 0.055 0.000 0.998 329 L CA -0.291 54.570 54.840 0.035 0.000 0.820 329 L CB 2.218 44.297 42.059 0.033 0.000 1.270 329 L HN 0.814 nan 8.230 nan 0.000 0.415 330 S N 1.261 116.993 115.700 0.053 0.000 2.910 330 S HA 0.124 4.594 4.470 0.000 0.000 0.167 330 S C 1.580 176.222 174.600 0.070 0.000 0.681 330 S CA 0.484 58.727 58.200 0.071 0.000 0.828 330 S CB -0.141 63.101 63.200 0.070 0.000 0.739 330 S HN 0.866 nan 8.310 nan 0.000 0.611 331 G N 1.176 110.014 108.800 0.064 0.000 2.471 331 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 331 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 331 G C 1.025 175.959 174.900 0.056 0.000 1.125 331 G CA 0.727 45.865 45.100 0.062 0.000 0.775 331 G HN 0.436 nan 8.290 nan 0.000 0.548 332 E N 0.349 120.576 120.200 0.045 0.000 2.160 332 E HA -0.099 4.251 4.350 0.000 0.000 0.195 332 E C 2.762 179.391 176.600 0.048 0.000 0.991 332 E CA 1.796 58.218 56.400 0.037 0.000 0.810 332 E CB -0.274 29.436 29.700 0.017 0.000 0.742 332 E HN 0.597 nan 8.360 nan 0.000 0.466 333 T N -3.106 111.479 114.554 0.052 0.000 3.023 333 T HA 0.375 4.725 4.350 0.000 0.000 0.249 333 T C 1.975 176.709 174.700 0.058 0.000 1.050 333 T CA 0.283 62.415 62.100 0.054 0.000 1.088 333 T CB 0.065 68.966 68.868 0.055 0.000 0.946 333 T HN 0.122 nan 8.240 nan 0.000 0.480 334 A N 3.245 126.105 122.820 0.066 0.000 1.872 334 A HA 0.072 4.392 4.320 0.000 0.000 0.214 334 A C 2.162 179.781 177.584 0.059 0.000 1.187 334 A CA 1.556 53.639 52.037 0.076 0.000 0.614 334 A CB -0.350 18.705 19.000 0.091 0.000 0.826 334 A HN 0.710 nan 8.150 nan 0.000 0.442 335 K N -1.192 119.236 120.400 0.046 0.000 2.483 335 K HA 0.313 4.633 4.320 0.000 0.000 0.206 335 K C 0.683 177.299 176.600 0.027 0.000 1.086 335 K CA 0.244 56.548 56.287 0.029 0.000 1.052 335 K CB 0.046 32.557 32.500 0.019 0.000 0.904 335 K HN 0.254 nan 8.250 nan 0.000 0.557 336 G N 1.591 110.411 108.800 0.034 0.000 2.664 336 G HA2 -0.026 3.934 3.960 0.000 0.000 0.242 336 G HA3 -0.026 3.934 3.960 0.000 0.000 0.242 336 G C 0.010 174.891 174.900 -0.031 0.000 1.225 336 G CA -0.452 44.665 45.100 0.030 0.000 0.849 336 G HN 0.244 nan 8.290 nan 0.000 0.581 337 K N -0.685 119.658 120.400 -0.095 0.000 2.356 337 K HA 0.114 4.434 4.320 0.000 0.000 0.195 337 K C -0.335 175.899 176.600 -0.610 0.000 1.037 337 K CA 0.372 56.444 56.287 -0.357 0.000 1.014 337 K CB 0.123 32.346 32.500 -0.462 0.000 0.815 337 K HN 0.525 nan 8.250 nan 0.000 0.507 338 Y N -0.386 119.923 120.300 0.015 0.000 2.470 338 Y HA 0.280 4.830 4.550 0.000 0.000 0.352 338 Y C -2.265 173.643 175.900 0.013 0.000 0.967 338 Y CA -2.380 55.727 58.100 0.012 0.000 1.121 338 Y CB 1.173 39.635 38.460 0.004 0.000 1.149 338 Y HN 0.063 nan 8.280 nan 0.000 0.641 339 P HA -0.200 nan 4.420 nan 0.000 0.214 339 P C 1.199 178.547 177.300 0.081 0.000 1.169 339 P CA 1.802 64.946 63.100 0.074 0.000 0.908 339 P CB 0.460 32.187 31.700 0.045 0.000 0.791 340 N N -0.687 118.063 118.700 0.083 0.000 2.142 340 N HA -0.128 4.612 4.740 0.000 0.000 0.186 340 N C 1.603 177.163 175.510 0.083 0.000 1.023 340 N CA 1.185 54.278 53.050 0.072 0.000 0.852 340 N CB -0.661 37.863 38.487 0.062 0.000 0.998 340 N HN 0.217 nan 8.380 nan 0.000 0.424 341 E N 0.495 120.765 120.200 0.115 0.000 2.110 341 E HA -0.063 4.287 4.350 0.000 0.000 0.193 341 E C 2.122 178.792 176.600 0.118 0.000 0.988 341 E CA 0.461 56.926 56.400 0.108 0.000 0.804 341 E CB -0.255 29.507 29.700 0.105 0.000 0.745 341 E HN 0.117 nan 8.360 nan 0.000 0.458 342 V N 0.128 120.105 119.914 0.104 0.000 2.307 342 V HA -0.218 3.902 4.120 0.000 0.000 0.245 342 V C 2.237 178.380 176.094 0.082 0.000 1.045 342 V CA 1.376 63.720 62.300 0.074 0.000 1.024 342 V CB -0.643 31.206 31.823 0.044 0.000 0.651 342 V HN 0.123 nan 8.190 nan 0.000 0.449 343 V N -0.146 119.809 119.914 0.069 0.000 2.295 343 V HA -0.331 3.789 4.120 0.000 0.000 0.246 343 V C 2.520 178.648 176.094 0.057 0.000 1.049 343 V CA 2.158 64.490 62.300 0.054 0.000 1.024 343 V CB -0.862 30.987 31.823 0.044 0.000 0.648 343 V HN 0.561 nan 8.190 nan 0.000 0.447 344 Q N -1.327 118.509 119.800 0.060 0.000 2.050 344 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 344 Q C 2.261 178.288 176.000 0.045 0.000 0.980 344 Q CA 2.195 58.019 55.803 0.035 0.000 0.840 344 Q CB -0.314 28.436 28.738 0.020 0.000 0.898 344 Q HN 0.706 nan 8.270 nan 0.000 0.424 345 Y N 0.682 120.966 120.300 -0.027 0.000 2.224 345 Y HA -0.203 4.347 4.550 0.000 0.000 0.289 345 Y C 2.216 178.091 175.900 -0.042 0.000 1.146 345 Y CA 1.470 59.547 58.100 -0.038 0.000 1.182 345 Y CB -0.145 38.287 38.460 -0.048 0.000 0.983 345 Y HN 0.092 nan 8.280 nan 0.000 0.524 346 M N -0.762 118.953 119.600 0.191 0.000 2.117 346 M HA -0.161 4.319 4.480 0.000 0.000 0.262 346 M C 2.279 178.604 176.300 0.041 0.000 1.065 346 M CA 2.029 57.383 55.300 0.091 0.000 1.114 346 M CB -0.235 32.388 32.600 0.038 0.000 1.361 346 M HN 0.244 nan 8.290 nan 0.000 0.408 347 A N 0.371 123.203 122.820 0.021 0.000 1.902 347 A HA -0.226 4.094 4.320 0.000 0.000 0.217 347 A C 2.194 179.758 177.584 -0.033 0.000 1.181 347 A CA 1.983 54.010 52.037 -0.017 0.000 0.623 347 A CB -0.834 18.155 19.000 -0.017 0.000 0.818 347 A HN 0.625 nan 8.150 nan 0.000 0.443 348 R N -0.368 120.112 120.500 -0.033 0.000 2.096 348 R HA -0.080 4.260 4.340 0.000 0.000 0.235 348 R C 1.890 178.163 176.300 -0.045 0.000 1.127 348 R CA 1.707 57.765 56.100 -0.071 0.000 0.968 348 R CB -0.359 29.841 30.300 -0.167 0.000 0.861 348 R HN 0.595 nan 8.270 nan 0.000 0.440 349 I N -0.307 120.268 120.570 0.009 0.000 2.315 349 I HA -0.301 3.869 4.170 0.000 0.000 0.248 349 I C 2.295 178.374 176.117 -0.064 0.000 1.117 349 I CA 0.720 62.026 61.300 0.010 0.000 1.404 349 I CB -0.191 37.845 38.000 0.060 0.000 1.071 349 I HN 0.303 nan 8.210 nan 0.000 0.419 350 C N 0.346 119.602 119.300 -0.074 0.000 2.440 350 C HA -0.096 4.364 4.460 0.000 0.000 0.278 350 C C 2.718 177.640 174.990 -0.113 0.000 1.295 350 C CA 0.372 59.319 59.018 -0.118 0.000 1.738 350 C CB -0.803 26.874 27.740 -0.105 0.000 1.987 350 C HN 0.486 nan 8.230 nan 0.000 0.492 351 L N 0.938 122.111 121.223 -0.085 0.000 2.027 351 L HA -0.135 4.205 4.340 0.000 0.000 0.206 351 L C 2.746 179.595 176.870 -0.036 0.000 1.074 351 L CA 1.967 56.766 54.840 -0.068 0.000 0.745 351 L CB -0.537 41.490 42.059 -0.054 0.000 0.898 351 L HN 0.303 nan 8.230 nan 0.000 0.433 352 E N 0.284 120.464 120.200 -0.033 0.000 2.077 352 E HA -0.195 4.155 4.350 0.000 0.000 0.193 352 E C 1.969 178.583 176.600 0.024 0.000 0.989 352 E CA 1.630 58.029 56.400 -0.002 0.000 0.800 352 E CB -0.132 29.564 29.700 -0.006 0.000 0.746 352 E HN 0.458 nan 8.360 nan 0.000 0.452 353 A N 0.570 123.353 122.820 -0.062 0.000 1.902 353 A HA -0.259 4.061 4.320 0.000 0.000 0.217 353 A C 2.260 179.849 177.584 0.009 0.000 1.181 353 A CA 1.869 53.800 52.037 -0.177 0.000 0.623 353 A CB -0.774 17.869 19.000 -0.595 0.000 0.818 353 A HN 0.462 nan 8.150 nan 0.000 0.443 354 Q N 0.456 120.243 119.800 -0.022 0.000 2.084 354 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 354 Q C 2.191 178.267 176.000 0.127 0.000 0.978 354 Q CA 2.398 58.225 55.803 0.041 0.000 0.844 354 Q CB -0.266 28.462 28.738 -0.016 0.000 0.898 354 Q HN 0.777 nan 8.270 nan 0.000 0.426 355 S N -0.408 115.362 115.700 0.118 0.000 2.419 355 S HA -0.130 4.340 4.470 0.000 0.000 0.235 355 S C 1.829 176.557 174.600 0.212 0.000 1.019 355 S CA 1.063 59.348 58.200 0.142 0.000 0.982 355 S CB -0.287 62.972 63.200 0.098 0.000 0.789 355 S HN 0.480 nan 8.310 nan 0.000 0.490 356 A N 0.370 123.349 122.820 0.265 0.000 2.147 356 A HA 0.500 4.820 4.320 0.000 0.000 0.211 356 A C 0.906 178.722 177.584 0.386 0.000 1.160 356 A CA -0.312 51.918 52.037 0.321 0.000 0.781 356 A CB -0.243 18.940 19.000 0.305 0.000 0.842 356 A HN 0.549 nan 8.150 nan 0.000 0.475 357 L N 1.445 122.893 121.223 0.375 0.000 2.462 357 L HA 0.081 4.421 4.340 0.000 0.000 0.272 357 L C -0.223 176.714 176.870 0.112 0.000 1.166 357 L CA -0.381 54.644 54.840 0.309 0.000 0.880 357 L CB 0.399 42.630 42.059 0.286 0.000 1.142 357 L HN 0.247 nan 8.230 nan 0.000 0.473 358 N N 3.837 122.537 118.700 0.000 0.000 2.602 358 N HA 0.056 4.796 4.740 0.000 0.000 0.238 358 N C 0.634 176.227 175.510 0.138 0.000 1.084 358 N CA -0.020 52.895 53.050 -0.226 0.000 0.952 358 N CB 0.635 38.915 38.487 -0.345 0.000 1.244 358 N HN 0.555 nan 8.380 nan 0.000 0.512 359 E N 1.485 121.798 120.200 0.187 0.000 2.347 359 E HA -0.198 4.152 4.350 0.000 0.000 0.196 359 E C 0.379 177.214 176.600 0.391 0.000 1.008 359 E CA 0.529 57.112 56.400 0.305 0.000 0.852 359 E CB 0.038 29.866 29.700 0.214 0.000 0.783 359 E HN 0.654 nan 8.360 nan 0.000 0.505 360 Y N 0.558 120.977 120.300 0.198 0.000 2.439 360 Y HA -0.168 4.382 4.550 0.000 0.000 0.292 360 Y C 1.920 177.875 175.900 0.092 0.000 1.130 360 Y CA 0.653 58.779 58.100 0.043 0.000 1.254 360 Y CB 0.203 38.618 38.460 -0.074 0.000 1.000 360 Y HN -0.159 nan 8.280 nan 0.000 0.554 361 V N -0.657 119.359 119.914 0.169 0.000 2.358 361 V HA -0.277 3.843 4.120 0.000 0.000 0.246 361 V C 1.974 178.045 176.094 -0.040 0.000 1.047 361 V CA 1.894 64.214 62.300 0.034 0.000 1.035 361 V CB -0.824 31.000 31.823 0.001 0.000 0.658 361 V HN 0.297 nan 8.190 nan 0.000 0.452 362 F N -0.518 119.429 119.950 -0.005 0.000 2.075 362 F HA -0.176 4.351 4.527 0.000 0.000 0.297 362 F C 2.201 177.983 175.800 -0.029 0.000 1.113 362 F CA 2.264 60.262 58.000 -0.004 0.000 1.218 362 F CB -0.785 38.246 39.000 0.051 0.000 0.984 362 F HN 0.172 nan 8.300 nan 0.000 0.472 363 F N 1.132 121.109 119.950 0.044 0.000 2.065 363 F HA -0.285 4.242 4.527 0.000 0.000 0.298 363 F C 2.412 178.098 175.800 -0.189 0.000 1.112 363 F CA 1.995 59.950 58.000 -0.074 0.000 1.212 363 F CB -0.988 37.831 39.000 -0.303 0.000 0.975 363 F HN -0.040 nan 8.300 nan 0.000 0.476 364 N N -0.104 118.244 118.700 -0.586 0.000 2.058 364 N HA -0.184 4.556 4.740 0.000 0.000 0.191 364 N C 1.967 177.264 175.510 -0.354 0.000 1.037 364 N CA 1.815 54.518 53.050 -0.579 0.000 0.848 364 N CB -0.245 38.012 38.487 -0.383 0.000 1.021 364 N HN 0.314 nan 8.380 nan 0.000 0.422 365 S N 0.974 116.529 115.700 -0.242 0.000 2.383 365 S HA -0.052 4.418 4.470 0.000 0.000 0.229 365 S C 2.008 176.504 174.600 -0.173 0.000 1.030 365 S CA 0.742 58.828 58.200 -0.190 0.000 1.002 365 S CB -0.097 62.980 63.200 -0.204 0.000 0.829 365 S HN 0.335 nan 8.310 nan 0.000 0.467 366 I N 0.660 121.123 120.570 -0.177 0.000 2.761 366 I HA -0.058 4.112 4.170 0.000 0.000 0.261 366 I C 2.389 178.423 176.117 -0.140 0.000 1.198 366 I CA 0.773 61.972 61.300 -0.169 0.000 1.482 366 I CB -0.088 37.785 38.000 -0.212 0.000 1.100 366 I HN 0.154 nan 8.210 nan 0.000 0.445 367 K N 1.152 121.424 120.400 -0.214 0.000 2.031 367 K HA -0.096 4.224 4.320 0.000 0.000 0.205 367 K C 2.015 178.539 176.600 -0.127 0.000 1.049 367 K CA 1.072 57.249 56.287 -0.183 0.000 0.939 367 K CB -0.003 32.221 32.500 -0.460 0.000 0.717 367 K HN 0.244 nan 8.250 nan 0.000 0.438 368 K N 0.810 121.121 120.400 -0.147 0.000 2.209 368 K HA -0.068 4.252 4.320 0.000 0.000 0.204 368 K C 1.933 178.497 176.600 -0.061 0.000 1.048 368 K CA 0.849 57.078 56.287 -0.096 0.000 0.940 368 K CB -0.036 32.405 32.500 -0.099 0.000 0.729 368 K HN 0.094 nan 8.250 nan 0.000 0.451 369 L N 0.928 122.113 121.223 -0.064 0.000 2.478 369 L HA -0.047 4.293 4.340 0.000 0.000 0.223 369 L C 0.496 177.362 176.870 -0.006 0.000 1.140 369 L CA 0.155 54.971 54.840 -0.041 0.000 0.842 369 L CB -0.083 41.940 42.059 -0.059 0.000 0.953 369 L HN 0.135 nan 8.230 nan 0.000 0.452 370 Q N 0.498 120.299 119.800 0.003 0.000 2.313 370 Q HA 0.045 4.385 4.340 0.000 0.000 0.266 370 Q C -0.178 175.862 176.000 0.067 0.000 0.989 370 Q CA 0.318 56.146 55.803 0.042 0.000 0.890 370 Q CB 0.493 29.263 28.738 0.054 0.000 1.200 370 Q HN 0.247 nan 8.270 nan 0.000 0.396 371 H N 3.357 122.422 119.070 -0.009 0.000 2.683 371 H HA 0.289 4.845 4.556 0.000 0.000 0.339 371 H C -0.694 174.630 175.328 -0.006 0.000 1.081 371 H CA -0.238 55.803 56.048 -0.010 0.000 1.432 371 H CB 0.547 30.303 29.762 -0.009 0.000 1.462 371 H HN 0.487 nan 8.280 nan 0.000 0.557 372 I N 7.697 128.011 120.570 -0.427 0.000 2.404 372 I HA 0.221 4.391 4.170 0.000 0.000 0.293 372 I C -1.779 174.020 176.117 -0.530 0.000 0.992 372 I CA -2.013 59.058 61.300 -0.382 0.000 1.149 372 I CB 1.877 39.780 38.000 -0.162 0.000 1.315 372 I HN 0.561 nan 8.210 nan 0.000 0.446 373 P HA 0.285 nan 4.420 nan 0.000 0.274 373 P C -1.039 176.119 177.300 -0.237 0.000 1.237 373 P CA -0.395 62.560 63.100 -0.242 0.000 0.793 373 P CB 0.976 32.596 31.700 -0.134 0.000 0.977 374 M N -0.469 119.059 119.600 -0.120 0.000 2.777 374 M HA 0.534 5.014 4.480 0.000 0.000 0.307 374 M C 0.161 176.445 176.300 -0.027 0.000 1.228 374 M CA -0.927 54.343 55.300 -0.050 0.000 0.871 374 M CB 1.628 34.218 32.600 -0.017 0.000 1.721 374 M HN 0.335 nan 8.290 nan 0.000 0.487 375 S N 0.690 116.388 115.700 -0.003 0.000 2.624 375 S HA 0.513 4.983 4.470 0.000 0.000 0.263 375 S C 1.093 175.681 174.600 -0.019 0.000 1.287 375 S CA -0.192 58.003 58.200 -0.008 0.000 0.990 375 S CB 1.028 64.229 63.200 0.002 0.000 0.950 375 S HN 0.877 nan 8.310 nan 0.000 0.561 376 A N 1.739 124.540 122.820 -0.031 0.000 1.859 376 A HA -0.210 4.110 4.320 0.000 0.000 0.217 376 A C 1.889 179.443 177.584 -0.050 0.000 1.198 376 A CA 2.123 54.132 52.037 -0.046 0.000 0.629 376 A CB -1.592 17.372 19.000 -0.059 0.000 0.830 376 A HN 1.026 nan 8.150 nan 0.000 0.446 377 D N -0.457 119.914 120.400 -0.048 0.000 2.144 377 D HA -0.186 4.454 4.640 0.000 0.000 0.199 377 D C 1.614 177.913 176.300 -0.001 0.000 0.984 377 D CA 1.617 55.593 54.000 -0.040 0.000 0.834 377 D CB -0.693 40.081 40.800 -0.044 0.000 0.955 377 D HN 0.481 nan 8.370 nan 0.000 0.465 378 E N 0.881 121.096 120.200 0.024 0.000 2.058 378 E HA -0.099 4.251 4.350 0.000 0.000 0.194 378 E C 2.108 178.723 176.600 0.025 0.000 0.997 378 E CA 1.910 58.357 56.400 0.079 0.000 0.801 378 E CB -0.661 29.088 29.700 0.081 0.000 0.746 378 E HN 0.332 nan 8.360 nan 0.000 0.450 379 A N -0.208 122.601 122.820 -0.018 0.000 1.930 379 A HA -0.108 4.213 4.320 0.000 0.000 0.217 379 A C 2.477 180.010 177.584 -0.085 0.000 1.175 379 A CA 1.495 53.499 52.037 -0.056 0.000 0.627 379 A CB -0.599 18.373 19.000 -0.047 0.000 0.815 379 A HN 0.199 nan 8.150 nan 0.000 0.443 380 V N -0.914 118.956 119.914 -0.074 0.000 2.358 380 V HA -0.289 3.831 4.120 0.000 0.000 0.246 380 V C 2.584 178.620 176.094 -0.097 0.000 1.047 380 V CA 2.009 64.259 62.300 -0.083 0.000 1.035 380 V CB -0.970 30.803 31.823 -0.084 0.000 0.658 380 V HN 0.706 nan 8.190 nan 0.000 0.452 381 C N 0.549 119.795 119.300 -0.090 0.000 2.435 381 C HA -0.086 4.374 4.460 0.000 0.000 0.279 381 C C 3.195 177.999 174.990 -0.310 0.000 1.321 381 C CA 1.170 60.132 59.018 -0.094 0.000 1.752 381 C CB -1.038 26.738 27.740 0.059 0.000 1.959 381 C HN 0.769 nan 8.230 nan 0.000 0.500 382 S N 0.535 115.906 115.700 -0.549 0.000 2.371 382 S HA -0.108 4.362 4.470 0.000 0.000 0.224 382 S C 1.774 176.249 174.600 -0.208 0.000 1.029 382 S CA 1.701 59.447 58.200 -0.756 0.000 0.978 382 S CB -0.608 62.169 63.200 -0.706 0.000 0.833 382 S HN 0.533 nan 8.310 nan 0.000 0.466 383 S N 2.236 117.851 115.700 -0.143 0.000 2.382 383 S HA 0.141 4.611 4.470 0.000 0.000 0.228 383 S C 2.290 176.850 174.600 -0.066 0.000 1.027 383 S CA 0.980 59.142 58.200 -0.063 0.000 0.991 383 S CB -0.758 62.406 63.200 -0.061 0.000 0.823 383 S HN 0.769 nan 8.310 nan 0.000 0.469 384 A N 0.956 123.723 122.820 -0.089 0.000 1.898 384 A HA -0.029 4.291 4.320 0.000 0.000 0.216 384 A C 2.263 179.790 177.584 -0.095 0.000 1.181 384 A CA 1.404 53.392 52.037 -0.081 0.000 0.620 384 A CB -0.743 18.216 19.000 -0.069 0.000 0.819 384 A HN 0.358 nan 8.150 nan 0.000 0.442 385 V N 0.948 120.797 119.914 -0.107 0.000 2.667 385 V HA -0.206 3.914 4.120 0.000 0.000 0.252 385 V C 2.319 178.275 176.094 -0.229 0.000 1.065 385 V CA 1.814 64.022 62.300 -0.153 0.000 1.083 385 V CB -1.010 30.767 31.823 -0.077 0.000 0.692 385 V HN 0.741 nan 8.190 nan 0.000 0.468 386 N N 0.275 118.892 118.700 -0.137 0.000 2.106 386 N HA -0.163 4.577 4.740 0.000 0.000 0.188 386 N C 1.949 177.461 175.510 0.003 0.000 1.029 386 N CA 1.635 54.670 53.050 -0.026 0.000 0.848 386 N CB 0.069 38.645 38.487 0.148 0.000 1.007 386 N HN 0.423 nan 8.380 nan 0.000 0.423 387 S N 0.289 115.964 115.700 -0.041 0.000 2.382 387 S HA -0.080 4.390 4.470 0.000 0.000 0.228 387 S C 2.098 176.642 174.600 -0.093 0.000 1.027 387 S CA 0.712 58.872 58.200 -0.066 0.000 0.991 387 S CB -0.218 62.926 63.200 -0.093 0.000 0.823 387 S HN 0.180 nan 8.310 nan 0.000 0.469 388 V N 0.503 120.339 119.914 -0.130 0.000 2.287 388 V HA -0.215 3.906 4.120 0.000 0.000 0.248 388 V C 1.924 177.893 176.094 -0.209 0.000 1.053 388 V CA 1.750 63.929 62.300 -0.202 0.000 1.027 388 V CB -0.796 30.846 31.823 -0.301 0.000 0.646 388 V HN 0.484 nan 8.190 nan 0.000 0.447 389 Y N 0.585 120.807 120.300 -0.129 0.000 2.242 389 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 389 Y C 2.555 178.437 175.900 -0.030 0.000 1.137 389 Y CA 1.683 59.749 58.100 -0.057 0.000 1.181 389 Y CB -0.300 38.159 38.460 -0.001 0.000 0.989 389 Y HN 0.345 nan 8.280 nan 0.000 0.527 390 E N -0.737 119.527 120.200 0.108 0.000 2.031 390 E HA -0.174 4.177 4.350 0.000 0.000 0.193 390 E C 2.035 178.642 176.600 0.011 0.000 0.994 390 E CA 1.926 58.357 56.400 0.052 0.000 0.800 390 E CB -0.305 29.408 29.700 0.021 0.000 0.752 390 E HN 0.494 nan 8.360 nan 0.000 0.447 391 T N -1.609 112.922 114.554 -0.039 0.000 3.129 391 T HA 0.112 4.462 4.350 0.000 0.000 0.251 391 T C 0.596 175.324 174.700 0.047 0.000 1.117 391 T CA -0.022 62.053 62.100 -0.041 0.000 1.034 391 T CB -0.056 68.665 68.868 -0.244 0.000 0.968 391 T HN 0.048 nan 8.240 nan 0.000 0.526 392 K N 0.818 121.222 120.400 0.007 0.000 3.096 392 K HA -0.131 4.189 4.320 0.000 0.000 0.266 392 K C 0.331 176.937 176.600 0.009 0.000 1.043 392 K CA 0.016 56.301 56.287 -0.002 0.000 0.758 392 K CB -2.081 30.437 32.500 0.030 0.000 1.260 392 K HN 0.748 nan 8.250 nan 0.000 0.481 393 A N 1.045 123.858 122.820 -0.011 0.000 2.520 393 A HA 0.028 4.348 4.320 0.000 0.000 0.235 393 A C 1.097 178.656 177.584 -0.041 0.000 1.065 393 A CA 0.279 52.330 52.037 0.022 0.000 0.764 393 A CB 0.328 19.316 19.000 -0.020 0.000 1.002 393 A HN 0.274 nan 8.150 nan 0.000 0.502 394 K N 0.216 120.609 120.400 -0.012 0.000 2.374 394 K HA 0.386 4.706 4.320 0.000 0.000 0.196 394 K C 0.207 176.756 176.600 -0.086 0.000 1.023 394 K CA 1.018 57.277 56.287 -0.048 0.000 1.103 394 K CB 0.148 32.646 32.500 -0.003 0.000 0.848 394 K HN 0.864 nan 8.250 nan 0.000 0.528 395 A N 0.590 123.367 122.820 -0.071 0.000 2.586 395 A HA 0.677 4.997 4.320 0.000 0.000 0.291 395 A C -1.479 176.071 177.584 -0.056 0.000 1.062 395 A CA -0.741 51.246 52.037 -0.083 0.000 0.666 395 A CB 1.202 20.212 19.000 0.018 0.000 1.281 395 A HN 0.051 nan 8.150 nan 0.000 0.421 396 M N 1.090 120.656 119.600 -0.055 0.000 2.457 396 M HA 0.531 5.011 4.480 0.000 0.000 0.300 396 M C -1.433 174.868 176.300 0.002 0.000 1.141 396 M CA -0.797 54.483 55.300 -0.033 0.000 0.901 396 M CB 2.277 34.844 32.600 -0.054 0.000 1.687 396 M HN 0.423 nan 8.290 nan 0.000 0.449 397 V N 3.618 123.538 119.914 0.010 0.000 2.407 397 V HA 0.476 4.596 4.120 0.000 0.000 0.291 397 V C -0.655 175.446 176.094 0.011 0.000 1.018 397 V CA -0.696 61.616 62.300 0.021 0.000 0.842 397 V CB 1.936 33.776 31.823 0.028 0.000 0.996 397 V HN 0.624 nan 8.190 nan 0.000 0.426 398 V N 6.252 126.173 119.914 0.011 0.000 2.384 398 V HA 0.447 4.567 4.120 0.000 0.000 0.287 398 V C -0.094 176.007 176.094 0.011 0.000 1.020 398 V CA -0.598 61.712 62.300 0.016 0.000 0.850 398 V CB 1.838 33.673 31.823 0.021 0.000 0.987 398 V HN 0.608 nan 8.190 nan 0.000 0.436 399 L N 4.197 125.429 121.223 0.015 0.000 2.268 399 L HA 0.538 4.878 4.340 0.000 0.000 0.289 399 L C 0.236 177.120 176.870 0.024 0.000 1.064 399 L CA 0.355 55.191 54.840 -0.006 0.000 0.824 399 L CB 1.158 43.192 42.059 -0.042 0.000 1.202 399 L HN 0.726 nan 8.230 nan 0.000 0.433 400 S N 2.614 118.328 115.700 0.023 0.000 2.614 400 S HA 0.353 4.823 4.470 0.000 0.000 0.288 400 S C 0.387 175.012 174.600 0.041 0.000 1.137 400 S CA -0.683 57.540 58.200 0.039 0.000 0.992 400 S CB 1.404 64.627 63.200 0.039 0.000 1.026 400 S HN 0.702 nan 8.310 nan 0.000 0.486 401 N N 1.689 120.417 118.700 0.047 0.000 2.220 401 N HA -0.054 4.686 4.740 0.000 0.000 0.182 401 N C 1.663 177.205 175.510 0.053 0.000 1.023 401 N CA 1.309 54.392 53.050 0.054 0.000 0.856 401 N CB 0.030 38.547 38.487 0.049 0.000 0.997 401 N HN 0.760 nan 8.380 nan 0.000 0.429 402 T N -2.942 111.641 114.554 0.048 0.000 3.081 402 T HA 0.271 4.621 4.350 0.000 0.000 0.255 402 T C 1.503 176.224 174.700 0.035 0.000 1.113 402 T CA 0.631 62.755 62.100 0.040 0.000 1.082 402 T CB 0.445 69.338 68.868 0.041 0.000 0.939 402 T HN 0.310 nan 8.240 nan 0.000 0.506 403 G N 1.481 110.304 108.800 0.037 0.000 2.176 403 G HA2 -0.321 3.639 3.960 0.000 0.000 0.253 403 G HA3 -0.321 3.639 3.960 0.000 0.000 0.253 403 G C 0.913 175.833 174.900 0.032 0.000 0.979 403 G CA 0.463 45.582 45.100 0.032 0.000 0.641 403 G HN 0.561 nan 8.290 nan 0.000 0.530 404 R N 0.706 121.226 120.500 0.034 0.000 2.082 404 R HA -0.064 4.276 4.340 0.000 0.000 0.234 404 R C 2.800 179.121 176.300 0.036 0.000 1.136 404 R CA 2.310 58.430 56.100 0.032 0.000 0.935 404 R CB -0.461 29.858 30.300 0.033 0.000 0.842 404 R HN 0.421 nan 8.270 nan 0.000 0.430 405 S N 0.307 116.030 115.700 0.037 0.000 2.370 405 S HA -0.176 4.294 4.470 0.000 0.000 0.226 405 S C 1.984 176.612 174.600 0.048 0.000 1.033 405 S CA 1.255 59.479 58.200 0.041 0.000 1.011 405 S CB -0.287 62.936 63.200 0.039 0.000 0.852 405 S HN 0.555 nan 8.310 nan 0.000 0.457 406 A N 1.475 124.320 122.820 0.041 0.000 1.908 406 A HA -0.131 4.189 4.320 0.000 0.000 0.218 406 A C 2.122 179.733 177.584 0.044 0.000 1.181 406 A CA 1.739 53.800 52.037 0.040 0.000 0.627 406 A CB -0.497 18.522 19.000 0.032 0.000 0.818 406 A HN 0.396 nan 8.150 nan 0.000 0.445 407 R N -1.371 119.152 120.500 0.039 0.000 2.115 407 R HA -0.019 4.321 4.340 0.000 0.000 0.226 407 R C 1.971 178.297 176.300 0.044 0.000 1.100 407 R CA 1.115 57.235 56.100 0.034 0.000 0.980 407 R CB -0.285 30.029 30.300 0.025 0.000 0.875 407 R HN 0.467 nan 8.270 nan 0.000 0.445 408 L N -0.138 121.123 121.223 0.063 0.000 2.072 408 L HA -0.062 4.278 4.340 0.000 0.000 0.205 408 L C 1.825 178.805 176.870 0.183 0.000 1.079 408 L CA 1.464 56.363 54.840 0.098 0.000 0.752 408 L CB -0.262 41.859 42.059 0.104 0.000 0.906 408 L HN -0.050 nan 8.230 nan 0.000 0.436 409 V N 0.103 120.112 119.914 0.158 0.000 2.295 409 V HA -0.260 3.860 4.120 0.000 0.000 0.246 409 V C 2.776 178.982 176.094 0.187 0.000 1.049 409 V CA 1.559 63.972 62.300 0.189 0.000 1.024 409 V CB -1.331 30.549 31.823 0.094 0.000 0.648 409 V HN 0.568 nan 8.190 nan 0.000 0.447 410 A N -0.297 122.586 122.820 0.106 0.000 2.019 410 A HA -0.268 4.053 4.320 0.000 0.000 0.219 410 A C 2.321 179.942 177.584 0.061 0.000 1.164 410 A CA 2.065 54.145 52.037 0.070 0.000 0.644 410 A CB -0.516 18.506 19.000 0.038 0.000 0.805 410 A HN 0.561 nan 8.150 nan 0.000 0.449 411 K N -1.470 118.957 120.400 0.045 0.000 2.097 411 K HA -0.174 4.146 4.320 0.000 0.000 0.206 411 K C 1.317 177.869 176.600 -0.080 0.000 1.049 411 K CA 1.578 57.828 56.287 -0.062 0.000 0.933 411 K CB -0.303 32.093 32.500 -0.173 0.000 0.717 411 K HN 0.543 nan 8.250 nan 0.000 0.442 412 Y N 1.029 121.414 120.300 0.143 0.000 2.583 412 Y HA 0.101 4.651 4.550 0.000 0.000 0.293 412 Y C -0.057 176.025 175.900 0.304 0.000 1.157 412 Y CA 0.379 58.638 58.100 0.266 0.000 1.315 412 Y CB 0.234 38.897 38.460 0.337 0.000 1.021 412 Y HN -0.014 nan 8.280 nan 0.000 0.536 413 R N -0.915 119.742 120.500 0.261 0.000 2.994 413 R HA -0.151 4.189 4.340 0.000 0.000 0.267 413 R C -3.035 173.398 176.300 0.222 0.000 0.914 413 R CA 0.065 56.270 56.100 0.175 0.000 0.668 413 R CB -1.999 28.382 30.300 0.135 0.000 1.524 413 R HN 0.242 nan 8.270 nan 0.000 0.478 414 P HA 0.052 nan 4.420 nan 0.000 0.274 414 P C 0.335 177.543 177.300 -0.153 0.000 1.231 414 P CA -0.413 62.613 63.100 -0.124 0.000 0.790 414 P CB 0.467 32.068 31.700 -0.164 0.000 0.951 415 N N 0.764 119.241 118.700 -0.371 0.000 2.466 415 N HA 0.098 4.838 4.740 0.000 0.000 0.251 415 N C -0.604 174.788 175.510 -0.198 0.000 1.164 415 N CA -0.440 52.506 53.050 -0.173 0.000 0.888 415 N CB -1.121 37.312 38.487 -0.089 0.000 1.177 415 N HN 0.410 nan 8.380 nan 0.000 0.498 416 C N -3.508 115.652 119.300 -0.234 0.000 3.239 416 C HA 0.692 5.152 4.460 0.000 0.000 0.317 416 C C -3.081 171.677 174.990 -0.387 0.000 1.310 416 C CA -1.871 56.962 59.018 -0.308 0.000 1.371 416 C CB 1.180 28.756 27.740 -0.273 0.000 1.714 416 C HN 0.048 nan 8.230 nan 0.000 0.473 417 P HA 0.376 nan 4.420 nan 0.000 0.267 417 P C -0.766 176.334 177.300 -0.333 0.000 1.200 417 P CA 0.361 62.986 63.100 -0.792 0.000 0.772 417 P CB 0.285 31.095 31.700 -1.483 0.000 0.855 418 I N 2.172 122.654 120.570 -0.147 0.000 2.378 418 I HA 0.274 4.445 4.170 0.000 0.000 0.291 418 I C -0.500 175.630 176.117 0.022 0.000 0.992 418 I CA -0.893 60.382 61.300 -0.042 0.000 1.154 418 I CB 1.831 39.829 38.000 -0.003 0.000 1.315 418 I HN -0.053 nan 8.210 nan 0.000 0.448 419 V N 5.776 125.715 119.914 0.041 0.000 2.357 419 V HA 0.230 4.350 4.120 0.000 0.000 0.284 419 V C -0.299 175.797 176.094 0.003 0.000 1.018 419 V CA -0.599 61.733 62.300 0.054 0.000 0.841 419 V CB 1.616 33.529 31.823 0.150 0.000 0.991 419 V HN 0.863 nan 8.190 nan 0.000 0.437 420 C N 6.738 126.022 119.300 -0.027 0.000 2.307 420 C HA 0.743 5.203 4.460 0.000 0.000 0.340 420 C C 0.028 174.998 174.990 -0.034 0.000 1.275 420 C CA -0.208 58.800 59.018 -0.017 0.000 1.811 420 C CB 0.339 28.079 27.740 0.001 0.000 2.372 420 C HN 0.696 nan 8.230 nan 0.000 0.531 421 V N 7.326 127.230 119.914 -0.016 0.000 2.334 421 V HA 0.492 4.612 4.120 0.000 0.000 0.281 421 V C 0.353 176.461 176.094 0.023 0.000 1.016 421 V CA -0.024 62.273 62.300 -0.006 0.000 0.832 421 V CB 1.450 33.249 31.823 -0.039 0.000 0.999 421 V HN 1.031 nan 8.190 nan 0.000 0.439 422 T N 1.492 116.100 114.554 0.091 0.000 2.924 422 T HA 0.388 4.738 4.350 0.000 0.000 0.291 422 T C 0.963 175.797 174.700 0.224 0.000 1.045 422 T CA -0.101 62.079 62.100 0.133 0.000 1.015 422 T CB 1.810 70.769 68.868 0.151 0.000 1.103 422 T HN 0.725 nan 8.240 nan 0.000 0.496 423 T N -1.464 113.214 114.554 0.206 0.000 3.086 423 T HA 0.231 4.581 4.350 0.000 0.000 0.250 423 T C 0.535 175.474 174.700 0.400 0.000 1.074 423 T CA -0.262 61.987 62.100 0.247 0.000 0.988 423 T CB 0.042 69.004 68.868 0.157 0.000 0.988 423 T HN 0.378 nan 8.240 nan 0.000 0.530 424 R N 0.706 121.386 120.500 0.300 0.000 2.295 424 R HA 0.471 4.811 4.340 0.000 0.000 0.324 424 R C 0.151 176.490 176.300 0.064 0.000 0.968 424 R CA -0.771 55.434 56.100 0.175 0.000 0.837 424 R CB 1.477 31.827 30.300 0.083 0.000 1.133 424 R HN -0.012 nan 8.270 nan 0.000 0.450 425 L N 2.980 124.087 121.223 -0.194 0.000 2.217 425 L HA -0.116 4.224 4.340 0.000 0.000 0.211 425 L C 2.259 179.013 176.870 -0.193 0.000 1.107 425 L CA 1.804 56.390 54.840 -0.423 0.000 0.783 425 L CB -0.433 41.208 42.059 -0.697 0.000 0.919 425 L HN 0.653 nan 8.230 nan 0.000 0.442 426 Q N -1.754 117.977 119.800 -0.116 0.000 2.230 426 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 426 Q C 1.755 177.730 176.000 -0.042 0.000 0.963 426 Q CA 1.703 57.460 55.803 -0.076 0.000 0.866 426 Q CB 0.114 28.817 28.738 -0.059 0.000 0.931 426 Q HN 0.425 nan 8.270 nan 0.000 0.452 427 T N -0.416 114.127 114.554 -0.018 0.000 2.777 427 T HA -0.146 4.204 4.350 0.000 0.000 0.266 427 T C 1.823 176.525 174.700 0.002 0.000 1.040 427 T CA 1.219 63.323 62.100 0.006 0.000 1.141 427 T CB -0.377 68.512 68.868 0.034 0.000 0.868 427 T HN 0.435 nan 8.240 nan 0.000 0.444 428 C N 1.351 120.646 119.300 -0.008 0.000 2.413 428 C HA -0.024 4.436 4.460 0.000 0.000 0.277 428 C C 2.856 177.835 174.990 -0.019 0.000 1.265 428 C CA 0.494 59.505 59.018 -0.011 0.000 1.752 428 C CB -0.981 26.743 27.740 -0.027 0.000 1.998 428 C HN 0.533 nan 8.230 nan 0.000 0.489 429 R N 0.182 120.660 120.500 -0.036 0.000 2.075 429 R HA -0.080 4.260 4.340 0.000 0.000 0.226 429 R C 2.341 178.633 176.300 -0.014 0.000 1.114 429 R CA 1.023 57.104 56.100 -0.031 0.000 0.972 429 R CB -0.367 29.902 30.300 -0.052 0.000 0.869 429 R HN 0.648 nan 8.270 nan 0.000 0.437 430 Q N 0.612 120.405 119.800 -0.012 0.000 2.167 430 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 430 Q C 1.929 177.938 176.000 0.014 0.000 0.970 430 Q CA 0.937 56.742 55.803 0.003 0.000 0.855 430 Q CB 0.021 28.759 28.738 0.001 0.000 0.911 430 Q HN 0.334 nan 8.270 nan 0.000 0.438 431 L N 0.973 122.203 121.223 0.013 0.000 2.622 431 L HA -0.090 4.250 4.340 0.000 0.000 0.233 431 L C 1.237 178.120 176.870 0.022 0.000 1.156 431 L CA -0.027 54.824 54.840 0.018 0.000 0.866 431 L CB -0.190 41.880 42.059 0.019 0.000 0.980 431 L HN 0.195 nan 8.230 nan 0.000 0.448 432 N N 0.626 119.339 118.700 0.021 0.000 2.520 432 N HA -0.084 4.656 4.740 0.000 0.000 0.185 432 N C 1.513 177.039 175.510 0.028 0.000 1.068 432 N CA 0.894 53.959 53.050 0.025 0.000 0.911 432 N CB 0.049 38.550 38.487 0.023 0.000 0.961 432 N HN 0.545 nan 8.380 nan 0.000 0.446 433 I N -4.063 116.526 120.570 0.030 0.000 4.018 433 I HA 0.253 4.423 4.170 0.000 0.000 0.337 433 I C -0.289 175.833 176.117 0.008 0.000 1.327 433 I CA -0.034 61.282 61.300 0.027 0.000 1.100 433 I CB 0.183 38.211 38.000 0.046 0.000 1.025 433 I HN -0.298 nan 8.210 nan 0.000 0.396 434 T N 3.365 117.925 114.554 0.010 0.000 2.749 434 T HA 0.161 4.511 4.350 0.000 0.000 0.287 434 T C -0.094 174.608 174.700 0.003 0.000 0.970 434 T CA -0.262 61.841 62.100 0.005 0.000 0.980 434 T CB 1.173 70.049 68.868 0.013 0.000 0.924 434 T HN 0.279 nan 8.240 nan 0.000 0.456 435 Q N 2.293 122.084 119.800 -0.015 0.000 2.361 435 Q HA 0.174 4.514 4.340 0.000 0.000 0.276 435 Q C 1.067 177.070 176.000 0.005 0.000 1.022 435 Q CA 1.170 56.957 55.803 -0.027 0.000 0.898 435 Q CB 0.303 29.004 28.738 -0.063 0.000 1.246 435 Q HN 1.059 nan 8.270 nan 0.000 0.410 436 G N 2.363 111.181 108.800 0.031 0.000 2.168 436 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 436 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 436 G C -0.250 174.751 174.900 0.167 0.000 0.997 436 G CA 0.340 45.528 45.100 0.147 0.000 0.708 436 G HN 0.574 nan 8.290 nan 0.000 0.520 437 V N -0.523 119.463 119.914 0.120 0.000 2.864 437 V HA 0.782 4.902 4.120 0.000 0.000 0.314 437 V C -0.033 176.135 176.094 0.123 0.000 1.073 437 V CA -0.838 61.522 62.300 0.100 0.000 0.956 437 V CB 2.092 33.948 31.823 0.055 0.000 1.023 437 V HN 0.339 nan 8.190 nan 0.000 0.435 438 E N 0.977 121.242 120.200 0.109 0.000 2.290 438 E HA 0.531 4.881 4.350 0.000 0.000 0.274 438 E C -1.438 175.122 176.600 -0.067 0.000 0.889 438 E CA -0.476 55.978 56.400 0.090 0.000 0.760 438 E CB 2.362 32.227 29.700 0.274 0.000 1.206 438 E HN 0.655 nan 8.360 nan 0.000 0.419 439 S N 1.229 116.868 115.700 -0.101 0.000 2.525 439 S HA 0.500 4.970 4.470 0.000 0.000 0.290 439 S C -0.491 173.965 174.600 -0.240 0.000 1.152 439 S CA -0.732 57.390 58.200 -0.129 0.000 1.072 439 S CB 1.507 64.689 63.200 -0.031 0.000 1.027 439 S HN 0.236 nan 8.310 nan 0.000 0.500 440 V N 3.680 123.475 119.914 -0.198 0.000 2.444 440 V HA 0.387 4.507 4.120 0.000 0.000 0.294 440 V C -0.763 175.381 176.094 0.082 0.000 1.022 440 V CA -0.747 61.458 62.300 -0.158 0.000 0.850 440 V CB 1.024 32.712 31.823 -0.226 0.000 0.992 440 V HN 0.835 nan 8.190 nan 0.000 0.426 441 F N 6.197 126.138 119.950 -0.016 0.000 2.438 441 F HA 0.550 5.077 4.527 0.000 0.000 0.356 441 F C -0.666 175.192 175.800 0.097 0.000 1.099 441 F CA -1.319 56.702 58.000 0.035 0.000 1.185 441 F CB 0.758 39.762 39.000 0.006 0.000 1.115 441 F HN 0.427 nan 8.300 nan 0.000 0.526 442 F N 6.824 126.403 119.950 -0.618 0.000 2.375 442 F HA 0.260 4.787 4.527 0.000 0.000 0.361 442 F C -0.177 175.067 175.800 -0.926 0.000 1.117 442 F CA -0.825 56.822 58.000 -0.588 0.000 1.037 442 F CB 0.274 39.125 39.000 -0.249 0.000 1.192 442 F HN 0.405 nan 8.300 nan 0.000 0.452 443 D N 5.138 124.745 120.400 -1.322 0.000 2.359 443 D HA 0.187 4.827 4.640 0.000 0.000 0.250 443 D C 0.885 176.838 176.300 -0.578 0.000 1.264 443 D CA 0.325 53.794 54.000 -0.885 0.000 0.911 443 D CB 1.618 42.083 40.800 -0.558 0.000 1.056 443 D HN 0.753 nan 8.370 nan 0.000 0.499 444 A N 3.929 126.614 122.820 -0.225 0.000 2.119 444 A HA -0.130 4.190 4.320 0.000 0.000 0.217 444 A C 1.584 179.199 177.584 0.051 0.000 1.153 444 A CA 0.872 52.916 52.037 0.013 0.000 0.692 444 A CB 0.183 19.259 19.000 0.127 0.000 0.799 444 A HN 0.447 nan 8.150 nan 0.000 0.458 445 D N -0.451 119.943 120.400 -0.009 0.000 2.240 445 D HA 0.007 4.647 4.640 0.000 0.000 0.206 445 D C 1.709 177.975 176.300 -0.058 0.000 0.963 445 D CA 1.018 55.023 54.000 0.007 0.000 0.863 445 D CB -0.054 40.763 40.800 0.027 0.000 0.973 445 D HN 0.448 nan 8.370 nan 0.000 0.501 446 K N -0.232 120.096 120.400 -0.121 0.000 2.334 446 K HA 0.246 4.566 4.320 0.000 0.000 0.195 446 K C 1.273 177.755 176.600 -0.196 0.000 1.045 446 K CA 0.245 56.448 56.287 -0.141 0.000 1.004 446 K CB 0.812 33.233 32.500 -0.132 0.000 0.837 446 K HN 0.053 nan 8.250 nan 0.000 0.510 447 L N -0.251 120.801 121.223 -0.285 0.000 3.016 447 L HA 0.325 4.665 4.340 0.000 0.000 0.267 447 L C 0.365 177.118 176.870 -0.195 0.000 1.182 447 L CA -0.472 54.177 54.840 -0.317 0.000 0.997 447 L CB 0.881 42.587 42.059 -0.588 0.000 1.354 447 L HN 0.170 nan 8.230 nan 0.000 0.569 448 G N -0.192 108.543 108.800 -0.109 0.000 2.730 448 G HA2 -0.238 3.722 3.960 0.000 0.000 0.686 448 G HA3 -0.238 3.722 3.960 0.000 0.000 0.686 448 G C -0.001 175.015 174.900 0.194 0.000 1.343 448 G CA -0.438 44.645 45.100 -0.027 0.000 0.826 448 G HN 0.210 nan 8.290 nan 0.000 0.582 449 H N 0.450 119.558 119.070 0.062 0.000 2.543 449 H HA 0.060 4.616 4.556 0.000 0.000 0.286 449 H C 1.679 177.080 175.328 0.122 0.000 1.037 449 H CA 1.433 57.536 56.048 0.091 0.000 1.250 449 H CB -0.194 29.597 29.762 0.048 0.000 1.373 449 H HN 0.868 nan 8.280 nan 0.000 0.580 450 D N 1.094 121.657 120.400 0.272 0.000 2.735 450 D HA -0.218 4.422 4.640 0.000 0.000 0.235 450 D C -0.521 175.839 176.300 0.100 0.000 1.175 450 D CA 0.345 54.471 54.000 0.210 0.000 0.683 450 D CB -1.012 39.846 40.800 0.097 0.000 1.008 450 D HN 0.329 nan 8.370 nan 0.000 0.416 451 E N 0.297 120.565 120.200 0.113 0.000 1.858 451 E HA 0.496 4.846 4.350 0.000 0.000 0.267 451 E C 1.259 177.876 176.600 0.029 0.000 1.215 451 E CA 0.814 57.250 56.400 0.059 0.000 0.952 451 E CB -0.197 29.551 29.700 0.079 0.000 1.058 451 E HN 0.472 nan 8.360 nan 0.000 0.407 452 G N 3.455 112.245 108.800 -0.017 0.000 2.902 452 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 452 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 452 G C 0.545 175.397 174.900 -0.079 0.000 0.976 452 G CA 0.034 45.112 45.100 -0.037 0.000 0.794 452 G HN 0.460 nan 8.290 nan 0.000 0.557 453 K N -0.361 119.978 120.400 -0.103 0.000 3.445 453 K HA -0.273 4.047 4.320 0.000 0.000 0.316 453 K C 1.446 177.944 176.600 -0.170 0.000 1.278 453 K CA 1.720 57.910 56.287 -0.161 0.000 0.976 453 K CB -0.821 31.572 32.500 -0.179 0.000 1.238 453 K HN 0.451 nan 8.250 nan 0.000 0.430 454 E N 0.228 120.324 120.200 -0.173 0.000 2.110 454 E HA -0.169 4.181 4.350 0.000 0.000 0.193 454 E C 1.631 178.093 176.600 -0.230 0.000 0.988 454 E CA 1.731 58.003 56.400 -0.212 0.000 0.804 454 E CB -0.236 29.311 29.700 -0.255 0.000 0.745 454 E HN 0.632 nan 8.360 nan 0.000 0.458 455 H N 0.266 119.279 119.070 -0.096 0.000 2.387 455 H HA 0.023 4.580 4.556 0.000 0.000 0.299 455 H C 2.328 177.550 175.328 -0.177 0.000 1.090 455 H CA 1.418 57.434 56.048 -0.053 0.000 1.332 455 H CB 0.065 29.878 29.762 0.084 0.000 1.386 455 H HN 0.000 nan 8.280 nan 0.000 0.516 456 R N -0.014 120.268 120.500 -0.363 0.000 2.075 456 R HA -0.084 4.256 4.340 0.000 0.000 0.232 456 R C 2.255 178.454 176.300 -0.169 0.000 1.126 456 R CA 1.167 56.987 56.100 -0.467 0.000 0.963 456 R CB -0.185 29.748 30.300 -0.611 0.000 0.858 456 R HN 0.149 nan 8.270 nan 0.000 0.435 457 V N 0.973 120.810 119.914 -0.128 0.000 2.343 457 V HA -0.248 3.873 4.120 0.000 0.000 0.247 457 V C 2.426 178.512 176.094 -0.014 0.000 1.051 457 V CA 1.989 64.254 62.300 -0.059 0.000 1.036 457 V CB -0.707 31.081 31.823 -0.058 0.000 0.654 457 V HN 0.406 nan 8.190 nan 0.000 0.451 458 A N 0.028 122.842 122.820 -0.010 0.000 1.902 458 A HA -0.130 4.190 4.320 0.000 0.000 0.217 458 A C 2.435 180.065 177.584 0.076 0.000 1.181 458 A CA 2.143 54.200 52.037 0.033 0.000 0.623 458 A CB -0.786 18.238 19.000 0.041 0.000 0.818 458 A HN 0.573 nan 8.150 nan 0.000 0.443 459 A N -0.487 122.390 122.820 0.095 0.000 1.877 459 A HA 0.110 4.430 4.320 0.000 0.000 0.216 459 A C 2.432 180.099 177.584 0.139 0.000 1.186 459 A CA 1.978 54.099 52.037 0.140 0.000 0.620 459 A CB -1.416 17.700 19.000 0.192 0.000 0.822 459 A HN 0.744 nan 8.150 nan 0.000 0.443 460 G N -0.705 108.150 108.800 0.091 0.000 2.418 460 G HA2 -0.088 3.872 3.960 0.000 0.000 0.217 460 G HA3 -0.088 3.872 3.960 0.000 0.000 0.217 460 G C 1.482 176.481 174.900 0.165 0.000 1.158 460 G CA 1.262 46.428 45.100 0.109 0.000 0.771 460 G HN 0.332 nan 8.290 nan 0.000 0.545 461 V N 0.848 120.830 119.914 0.113 0.000 2.358 461 V HA -0.104 4.016 4.120 0.000 0.000 0.246 461 V C 2.638 178.795 176.094 0.105 0.000 1.047 461 V CA 2.107 64.468 62.300 0.101 0.000 1.035 461 V CB -0.158 31.701 31.823 0.061 0.000 0.658 461 V HN 0.464 nan 8.190 nan 0.000 0.452 462 E N 0.515 120.780 120.200 0.109 0.000 2.110 462 E HA -0.252 4.098 4.350 0.000 0.000 0.193 462 E C 1.893 178.552 176.600 0.098 0.000 0.988 462 E CA 1.592 58.045 56.400 0.088 0.000 0.804 462 E CB -0.518 29.238 29.700 0.092 0.000 0.745 462 E HN 0.542 nan 8.360 nan 0.000 0.458 463 F N 0.521 120.485 119.950 0.024 0.000 2.146 463 F HA -0.026 4.501 4.527 0.000 0.000 0.298 463 F C 2.101 177.889 175.800 -0.020 0.000 1.096 463 F CA 1.704 59.714 58.000 0.016 0.000 1.275 463 F CB -0.629 38.405 39.000 0.056 0.000 1.008 463 F HN 0.116 nan 8.300 nan 0.000 0.480 464 A N 0.190 123.111 122.820 0.169 0.000 1.933 464 A HA -0.197 4.123 4.320 0.000 0.000 0.218 464 A C 2.265 179.779 177.584 -0.117 0.000 1.175 464 A CA 1.844 53.946 52.037 0.108 0.000 0.628 464 A CB -0.665 18.476 19.000 0.236 0.000 0.814 464 A HN 0.454 nan 8.150 nan 0.000 0.444 465 K N 0.007 120.362 120.400 -0.076 0.000 2.025 465 K HA -0.122 4.198 4.320 0.000 0.000 0.207 465 K C 2.566 179.051 176.600 -0.192 0.000 1.049 465 K CA 1.465 57.691 56.287 -0.101 0.000 0.933 465 K CB -0.246 32.225 32.500 -0.047 0.000 0.714 465 K HN 0.638 nan 8.250 nan 0.000 0.438 466 S N 1.553 117.121 115.700 -0.221 0.000 2.368 466 S HA -0.197 4.273 4.470 0.000 0.000 0.226 466 S C 1.805 176.176 174.600 -0.381 0.000 1.044 466 S CA 1.334 59.375 58.200 -0.265 0.000 1.062 466 S CB -0.229 62.811 63.200 -0.266 0.000 0.931 466 S HN 0.125 nan 8.310 nan 0.000 0.440 467 K N 0.999 121.020 120.400 -0.632 0.000 2.504 467 K HA 0.117 4.437 4.320 0.000 0.000 0.195 467 K C 1.476 177.676 176.600 -0.666 0.000 1.036 467 K CA 0.726 56.547 56.287 -0.777 0.000 0.984 467 K CB -0.686 31.024 32.500 -1.316 0.000 0.788 467 K HN 0.778 nan 8.250 nan 0.000 0.488 468 G N 1.001 109.523 108.800 -0.464 0.000 2.137 468 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 468 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 468 G C 0.471 175.303 174.900 -0.114 0.000 1.002 468 G CA 0.190 45.146 45.100 -0.240 0.000 0.702 468 G HN 0.185 nan 8.290 nan 0.000 0.515 469 Y N -0.318 119.931 120.300 -0.086 0.000 2.206 469 Y HA 0.309 4.859 4.550 0.000 0.000 0.292 469 Y C 1.899 177.760 175.900 -0.065 0.000 1.123 469 Y CA 0.683 58.731 58.100 -0.087 0.000 1.142 469 Y CB -0.432 37.965 38.460 -0.105 0.000 1.006 469 Y HN 0.740 nan 8.280 nan 0.000 0.518 470 V N -1.359 118.612 119.914 0.094 0.000 2.735 470 V HA 0.615 4.735 4.120 0.000 0.000 0.310 470 V C -0.773 175.320 176.094 -0.001 0.000 1.061 470 V CA -1.178 61.147 62.300 0.040 0.000 0.913 470 V CB 2.020 33.872 31.823 0.049 0.000 1.005 470 V HN 0.113 nan 8.190 nan 0.000 0.428 471 Q N 1.131 120.923 119.800 -0.013 0.000 2.418 471 Q HA 0.551 4.891 4.340 0.000 0.000 0.276 471 Q C -0.043 175.937 176.000 -0.033 0.000 1.081 471 Q CA -0.628 55.159 55.803 -0.026 0.000 0.864 471 Q CB 1.951 30.672 28.738 -0.029 0.000 1.384 471 Q HN 1.034 nan 8.270 nan 0.000 0.467 472 T N -1.689 112.845 114.554 -0.034 0.000 2.871 472 T HA 0.308 4.658 4.350 0.000 0.000 0.296 472 T C 1.005 175.668 174.700 -0.061 0.000 0.998 472 T CA 0.819 62.895 62.100 -0.040 0.000 1.162 472 T CB 0.152 69.000 68.868 -0.033 0.000 0.947 472 T HN 0.907 nan 8.240 nan 0.000 0.536 473 G N 3.199 111.948 108.800 -0.085 0.000 2.284 473 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 473 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 473 G C -0.065 174.706 174.900 -0.215 0.000 1.009 473 G CA -0.030 44.987 45.100 -0.137 0.000 0.625 473 G HN 0.818 nan 8.290 nan 0.000 0.501 474 D N 0.023 120.335 120.400 -0.146 0.000 2.361 474 D HA 0.480 5.120 4.640 0.000 0.000 0.239 474 D C -0.131 176.093 176.300 -0.126 0.000 1.200 474 D CA 0.281 54.199 54.000 -0.136 0.000 0.915 474 D CB 0.306 41.082 40.800 -0.040 0.000 1.170 474 D HN 0.122 nan 8.370 nan 0.000 0.444 475 Y N -0.011 120.278 120.300 -0.018 0.000 2.330 475 Y HA 0.305 4.855 4.550 0.000 0.000 0.336 475 Y C 0.182 176.066 175.900 -0.028 0.000 1.036 475 Y CA -0.987 57.100 58.100 -0.022 0.000 1.125 475 Y CB 1.523 39.967 38.460 -0.028 0.000 1.194 475 Y HN 0.201 nan 8.280 nan 0.000 0.469 476 C N 4.805 124.215 119.300 0.183 0.000 2.397 476 C HA 0.741 5.201 4.460 0.000 0.000 0.325 476 C C -0.903 174.107 174.990 0.033 0.000 1.201 476 C CA -0.714 58.350 59.018 0.076 0.000 1.377 476 C CB -0.407 27.373 27.740 0.067 0.000 2.038 476 C HN 0.600 nan 8.230 nan 0.000 0.457 477 V N 7.198 127.106 119.914 -0.010 0.000 2.432 477 V HA 0.411 4.531 4.120 0.000 0.000 0.271 477 V C 0.201 176.284 176.094 -0.019 0.000 1.046 477 V CA -0.097 62.183 62.300 -0.034 0.000 0.945 477 V CB 1.266 33.050 31.823 -0.066 0.000 0.992 477 V HN 0.720 nan 8.190 nan 0.000 0.471 478 V N 6.762 126.668 119.914 -0.013 0.000 2.547 478 V HA 0.618 4.738 4.120 0.000 0.000 0.299 478 V C -0.063 176.031 176.094 -0.001 0.000 1.040 478 V CA -0.435 61.864 62.300 -0.002 0.000 0.913 478 V CB 1.796 33.621 31.823 0.003 0.000 0.992 478 V HN 0.693 nan 8.190 nan 0.000 0.449 479 I N 2.804 123.382 120.570 0.014 0.000 3.174 479 I HA 0.592 4.762 4.170 0.000 0.000 0.313 479 I C -0.875 175.296 176.117 0.090 0.000 1.155 479 I CA -0.686 60.629 61.300 0.024 0.000 0.977 479 I CB 2.582 40.584 38.000 0.003 0.000 1.248 479 I HN 0.849 nan 8.210 nan 0.000 0.453 480 H N 2.123 121.177 119.070 -0.027 0.000 3.188 480 H HA 0.539 5.095 4.556 0.000 0.000 0.325 480 H C -1.219 174.092 175.328 -0.029 0.000 1.033 480 H CA -0.318 55.714 56.048 -0.026 0.000 1.443 480 H CB 1.814 31.559 29.762 -0.029 0.000 1.968 480 H HN 0.765 nan 8.280 nan 0.000 0.449 481 A N 3.444 126.263 122.820 -0.002 0.000 1.969 481 A HA 0.047 4.367 4.320 0.000 0.000 0.205 481 A C 1.229 178.730 177.584 -0.139 0.000 1.364 481 A CA 1.151 53.120 52.037 -0.113 0.000 0.756 481 A CB 0.151 19.123 19.000 -0.047 0.000 0.988 481 A HN 0.673 nan 8.150 nan 0.000 0.490 482 D N -2.335 118.023 120.400 -0.070 0.000 3.094 482 D HA 0.204 4.844 4.640 0.000 0.000 0.267 482 D C 0.208 176.336 176.300 -0.288 0.000 1.542 482 D CA 0.512 54.383 54.000 -0.213 0.000 1.157 482 D CB 0.445 41.138 40.800 -0.179 0.000 1.098 482 D HN 0.308 nan 8.370 nan 0.000 0.340 490 N N 0.291 118.567 118.700 -0.708 0.000 4.711 490 N HA 0.232 4.972 4.740 0.000 0.000 0.175 490 N C -1.627 173.577 175.510 -0.511 0.000 1.031 490 N CA 0.331 53.012 53.050 -0.615 0.000 1.143 490 N CB 1.000 39.332 38.487 -0.258 0.000 1.585 490 N HN 0.550 nan 8.380 nan 0.000 0.817 491 Q N 1.911 121.476 119.800 -0.392 0.000 2.616 491 Q HA 0.386 4.726 4.340 0.000 0.000 0.254 491 Q C -1.961 174.004 176.000 -0.058 0.000 0.975 491 Q CA -0.409 55.321 55.803 -0.121 0.000 0.976 491 Q CB 1.125 29.903 28.738 0.067 0.000 1.594 491 Q HN 0.567 nan 8.270 nan 0.000 0.425 492 T N 3.442 117.972 114.554 -0.040 0.000 2.916 492 T HA 0.661 5.011 4.350 0.000 0.000 0.298 492 T C -1.100 173.583 174.700 -0.027 0.000 1.031 492 T CA -0.687 61.392 62.100 -0.034 0.000 0.993 492 T CB 1.314 70.152 68.868 -0.051 0.000 1.045 492 T HN 0.460 nan 8.240 nan 0.000 0.454 493 R N 1.796 122.282 120.500 -0.023 0.000 2.725 493 R HA 0.609 4.949 4.340 0.000 0.000 0.277 493 R C -1.092 175.187 176.300 -0.034 0.000 0.987 493 R CA -0.887 55.200 56.100 -0.023 0.000 0.901 493 R CB 2.355 32.650 30.300 -0.007 0.000 1.207 493 R HN 0.530 nan 8.270 nan 0.000 0.463 494 I N 4.353 124.894 120.570 -0.048 0.000 2.405 494 I HA 0.285 4.455 4.170 0.000 0.000 0.280 494 I C -0.305 175.811 176.117 -0.002 0.000 1.027 494 I CA -0.466 60.788 61.300 -0.077 0.000 1.161 494 I CB 1.035 38.918 38.000 -0.196 0.000 1.300 494 I HN 0.299 nan 8.210 nan 0.000 0.463 495 L N 5.989 127.248 121.223 0.059 0.000 2.357 495 L HA 0.435 4.775 4.340 0.000 0.000 0.273 495 L C -0.375 176.623 176.870 0.213 0.000 1.080 495 L CA -0.878 54.026 54.840 0.106 0.000 0.803 495 L CB 1.746 43.842 42.059 0.062 0.000 1.174 495 L HN 0.430 nan 8.230 nan 0.000 0.443 496 L N 2.915 124.232 121.223 0.156 0.000 2.259 496 L HA 0.320 4.660 4.340 0.000 0.000 0.288 496 L C -0.215 176.670 176.870 0.025 0.000 1.051 496 L CA -0.162 54.730 54.840 0.085 0.000 0.824 496 L CB 1.287 43.373 42.059 0.046 0.000 1.206 496 L HN 0.231 nan 8.230 nan 0.000 0.429 497 V N 5.712 125.630 119.914 0.006 0.000 2.540 497 V HA 0.053 4.173 4.120 0.000 0.000 0.297 497 V C 0.633 176.717 176.094 -0.017 0.000 1.024 497 V CA 0.074 62.374 62.300 0.001 0.000 1.105 497 V CB 0.319 32.145 31.823 0.005 0.000 0.938 497 V HN 0.788 nan 8.190 nan 0.000 0.482 498 E N 0.000 120.196 120.200 -0.007 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 498 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440