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_H 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 ADXXXXXXAN 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 0.000 174.636 174.600 0.060 0.000 1.055 1 S CA 0.000 58.222 58.200 0.037 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 Q N 0.513 120.333 119.800 0.034 0.000 2.083 2 Q HA 0.233 4.573 4.340 0.000 0.000 0.198 2 Q C 2.101 178.139 176.000 0.063 0.000 0.969 2 Q CA 1.949 57.783 55.803 0.053 0.000 0.838 2 Q CB -0.661 28.073 28.738 -0.006 0.000 0.900 2 Q HN 0.651 nan 8.270 nan 0.000 0.436 3 L N -0.251 120.985 121.223 0.023 0.000 2.043 3 L HA -0.187 4.153 4.340 0.000 0.000 0.212 3 L C 2.008 178.895 176.870 0.029 0.000 1.075 3 L CA 1.900 56.746 54.840 0.012 0.000 0.752 3 L CB -0.469 41.590 42.059 -0.001 0.000 0.891 3 L HN 0.298 nan 8.230 nan 0.000 0.432 4 A N -1.396 121.455 122.820 0.050 0.000 1.968 4 A HA -0.261 4.059 4.320 0.000 0.000 0.217 4 A C 2.050 179.682 177.584 0.080 0.000 1.169 4 A CA 1.539 53.608 52.037 0.054 0.000 0.638 4 A CB -0.859 18.174 19.000 0.056 0.000 0.812 4 A HN 0.726 nan 8.150 nan 0.000 0.446 5 H N 0.448 119.528 119.070 0.017 0.000 2.395 5 H HA -0.023 4.533 4.556 0.000 0.000 0.299 5 H C 1.828 177.164 175.328 0.013 0.000 1.070 5 H CA 1.705 57.769 56.048 0.027 0.000 1.356 5 H CB -0.043 29.749 29.762 0.050 0.000 1.401 5 H HN 0.375 nan 8.280 nan 0.000 0.524 6 N N 0.353 119.062 118.700 0.015 0.000 2.223 6 N HA -0.117 4.623 4.740 0.000 0.000 0.185 6 N C 1.906 177.369 175.510 -0.077 0.000 1.016 6 N CA 1.068 54.088 53.050 -0.051 0.000 0.863 6 N CB -0.215 38.255 38.487 -0.029 0.000 0.983 6 N HN 0.425 nan 8.380 nan 0.000 0.429 7 L N 0.373 121.564 121.223 -0.053 0.000 2.131 7 L HA -0.104 4.236 4.340 0.000 0.000 0.210 7 L C 2.188 179.022 176.870 -0.060 0.000 1.092 7 L CA 1.483 56.298 54.840 -0.043 0.000 0.759 7 L CB -0.900 41.147 42.059 -0.020 0.000 0.903 7 L HN 0.295 nan 8.230 nan 0.000 0.435 8 T N -2.818 111.673 114.554 -0.105 0.000 3.081 8 T HA 0.174 4.524 4.350 0.000 0.000 0.255 8 T C 0.822 175.446 174.700 -0.127 0.000 1.113 8 T CA -0.149 61.886 62.100 -0.108 0.000 1.082 8 T CB -0.217 68.579 68.868 -0.121 0.000 0.939 8 T HN 0.039 nan 8.240 nan 0.000 0.506 9 L N 1.426 122.552 121.223 -0.163 0.000 2.466 9 L HA 0.547 4.887 4.340 0.000 0.000 0.257 9 L C 0.419 177.245 176.870 -0.074 0.000 1.189 9 L CA -0.568 54.195 54.840 -0.128 0.000 0.813 9 L CB 1.016 42.997 42.059 -0.129 0.000 1.118 9 L HN 0.161 nan 8.230 nan 0.000 0.471 10 S N 0.019 115.679 115.700 -0.066 0.000 2.566 10 S HA 0.376 4.846 4.470 0.000 0.000 0.273 10 S C 0.231 174.729 174.600 -0.170 0.000 1.157 10 S CA -0.768 57.382 58.200 -0.085 0.000 0.938 10 S CB 1.275 64.495 63.200 0.033 0.000 1.087 10 S HN 0.530 nan 8.310 nan 0.000 0.474 11 I N 1.035 121.354 120.570 -0.418 0.000 3.646 11 I HA 0.286 4.456 4.170 0.000 0.000 0.301 11 I C 0.186 176.011 176.117 -0.486 0.000 1.276 11 I CA 0.637 61.658 61.300 -0.464 0.000 1.254 11 I CB -0.373 37.306 38.000 -0.535 0.000 1.020 11 I HN 0.419 nan 8.210 nan 0.000 0.473 12 F N 0.361 120.320 119.950 0.014 0.000 2.717 12 F HA 0.312 4.839 4.527 0.000 0.000 0.297 12 F C 0.670 176.477 175.800 0.012 0.000 1.113 12 F CA -0.787 57.220 58.000 0.011 0.000 1.319 12 F CB -0.489 38.515 39.000 0.008 0.000 1.097 12 F HN -0.024 nan 8.300 nan 0.000 0.595 13 D N 3.428 123.908 120.400 0.132 0.000 2.424 13 D HA 0.089 4.729 4.640 0.000 0.000 0.244 13 D C -2.076 174.266 176.300 0.070 0.000 1.134 13 D CA -1.262 52.791 54.000 0.090 0.000 0.881 13 D CB 0.285 41.119 40.800 0.056 0.000 1.191 13 D HN 0.004 nan 8.370 nan 0.000 0.445 14 P HA 0.005 nan 4.420 nan 0.000 0.266 14 P C -0.223 177.108 177.300 0.051 0.000 1.215 14 P CA -0.416 62.716 63.100 0.054 0.000 0.763 14 P CB 0.484 32.212 31.700 0.048 0.000 0.806 15 V N 1.247 121.189 119.914 0.046 0.000 2.715 15 V HA 0.477 4.597 4.120 0.000 0.000 0.299 15 V C 0.536 176.667 176.094 0.062 0.000 1.054 15 V CA -0.986 61.345 62.300 0.051 0.000 1.077 15 V CB 0.025 31.872 31.823 0.040 0.000 0.972 15 V HN 0.699 nan 8.190 nan 0.000 0.484 16 A N 3.430 126.298 122.820 0.079 0.000 2.540 16 A HA 0.197 4.517 4.320 0.000 0.000 0.239 16 A C 0.639 178.292 177.584 0.115 0.000 1.061 16 A CA 0.173 52.270 52.037 0.101 0.000 0.758 16 A CB -0.651 18.420 19.000 0.119 0.000 0.991 16 A HN 1.104 nan 8.150 nan 0.000 0.502 17 N N 1.194 119.972 118.700 0.131 0.000 3.245 17 N HA 0.300 5.040 4.740 0.000 0.000 0.296 17 N C -1.390 174.264 175.510 0.240 0.000 1.254 17 N CA 0.216 53.346 53.050 0.134 0.000 1.190 17 N CB -0.397 38.149 38.487 0.099 0.000 1.460 17 N HN 0.547 nan 8.380 nan 0.000 0.538 18 Y N 0.762 121.102 120.300 0.066 0.000 2.358 18 Y HA 0.352 4.902 4.550 0.000 0.000 0.324 18 Y C -1.407 174.509 175.900 0.026 0.000 1.123 18 Y CA -1.167 56.973 58.100 0.067 0.000 1.067 18 Y CB 0.909 39.381 38.460 0.020 0.000 1.230 18 Y HN 0.176 nan 8.280 nan 0.000 0.429 19 R N 4.619 124.723 120.500 -0.661 0.000 2.343 19 R HA 0.748 5.088 4.340 0.000 0.000 0.320 19 R C -0.277 175.561 176.300 -0.770 0.000 0.956 19 R CA 0.403 56.181 56.100 -0.536 0.000 0.836 19 R CB 1.428 31.579 30.300 -0.248 0.000 1.151 19 R HN 0.881 nan 8.270 nan 0.000 0.450 20 A N 4.166 126.631 122.820 -0.591 0.000 1.943 20 A HA 0.240 4.560 4.320 0.000 0.000 0.213 20 A C 0.898 178.368 177.584 -0.191 0.000 1.181 20 A CA 0.793 52.611 52.037 -0.365 0.000 0.653 20 A CB -0.141 18.759 19.000 -0.166 0.000 0.833 20 A HN 0.762 nan 8.150 nan 0.000 0.451 21 A N 0.553 123.271 122.820 -0.170 0.000 2.425 21 A HA 0.511 4.831 4.320 0.000 0.000 0.242 21 A C 0.216 177.746 177.584 -0.089 0.000 1.077 21 A CA -0.199 51.769 52.037 -0.115 0.000 0.781 21 A CB 0.165 19.096 19.000 -0.115 0.000 1.020 21 A HN 0.375 nan 8.150 nan 0.000 0.494 22 R N 0.555 121.022 120.500 -0.056 0.000 2.664 22 R HA 0.595 4.935 4.340 0.000 0.000 0.286 22 R C -1.006 175.284 176.300 -0.017 0.000 0.967 22 R CA -0.515 55.568 56.100 -0.028 0.000 0.933 22 R CB 1.198 31.493 30.300 -0.008 0.000 1.146 22 R HN 0.677 nan 8.270 nan 0.000 0.468 23 I N 3.457 124.026 120.570 -0.002 0.000 2.378 23 I HA 0.412 4.582 4.170 0.000 0.000 0.291 23 I C 0.108 176.244 176.117 0.032 0.000 0.992 23 I CA -0.630 60.676 61.300 0.010 0.000 1.154 23 I CB 1.449 39.455 38.000 0.009 0.000 1.315 23 I HN 0.291 nan 8.210 nan 0.000 0.448 24 I N 5.533 126.131 120.570 0.046 0.000 2.354 24 I HA 0.363 4.533 4.170 0.000 0.000 0.292 24 I C -0.668 175.495 176.117 0.076 0.000 0.989 24 I CA -0.392 60.957 61.300 0.081 0.000 1.188 24 I CB 1.487 39.565 38.000 0.131 0.000 1.342 24 I HN 0.531 nan 8.210 nan 0.000 0.457 25 C N 3.749 123.093 119.300 0.074 0.000 2.379 25 C HA 0.449 4.909 4.460 0.000 0.000 0.323 25 C C 0.556 175.595 174.990 0.082 0.000 1.262 25 C CA -0.603 58.457 59.018 0.069 0.000 1.581 25 C CB 1.298 29.071 27.740 0.055 0.000 2.221 25 C HN 0.665 nan 8.230 nan 0.000 0.497 26 T N 4.907 119.515 114.554 0.091 0.000 2.761 26 T HA 0.304 4.654 4.350 0.000 0.000 0.296 26 T C 0.351 175.113 174.700 0.105 0.000 0.934 26 T CA -0.108 62.057 62.100 0.108 0.000 1.091 26 T CB 0.026 68.965 68.868 0.118 0.000 0.896 26 T HN 0.350 nan 8.240 nan 0.000 0.515 27 I N 3.222 123.861 120.570 0.115 0.000 2.519 27 I HA 0.590 4.760 4.170 0.000 0.000 0.287 27 I C 1.031 177.246 176.117 0.164 0.000 1.047 27 I CA 0.043 61.411 61.300 0.113 0.000 1.381 27 I CB 0.609 38.663 38.000 0.089 0.000 1.417 27 I HN 0.820 nan 8.210 nan 0.000 0.540 28 G N 5.938 114.826 108.800 0.147 0.000 2.664 28 G HA2 0.419 4.379 3.960 0.000 0.000 0.303 28 G HA3 0.419 4.379 3.960 0.000 0.000 0.303 28 G C -2.628 172.375 174.900 0.171 0.000 1.243 28 G CA -0.295 44.925 45.100 0.200 0.000 0.826 28 G HN 0.268 nan 8.290 nan 0.000 0.498 29 P HA -0.035 nan 4.420 nan 0.000 0.216 29 P C 1.949 179.287 177.300 0.062 0.000 1.153 29 P CA 2.105 65.268 63.100 0.106 0.000 0.858 29 P CB 0.148 31.884 31.700 0.059 0.000 0.789 30 S N -1.774 113.956 115.700 0.049 0.000 2.515 30 S HA -0.041 4.429 4.470 0.000 0.000 0.231 30 S C 1.279 175.896 174.600 0.029 0.000 0.987 30 S CA 1.615 59.831 58.200 0.027 0.000 0.936 30 S CB -0.832 62.379 63.200 0.018 0.000 0.766 30 S HN 0.360 nan 8.310 nan 0.000 0.528 31 T N -2.337 112.242 114.554 0.042 0.000 3.332 31 T HA 0.298 4.648 4.350 0.000 0.000 0.304 31 T C 0.866 175.580 174.700 0.024 0.000 0.971 31 T CA -0.445 61.675 62.100 0.034 0.000 0.954 31 T CB 0.088 68.981 68.868 0.042 0.000 1.175 31 T HN 0.145 nan 8.240 nan 0.000 0.519 32 Q N 2.099 121.909 119.800 0.016 0.000 2.187 32 Q HA 0.071 4.411 4.340 0.000 0.000 0.199 32 Q C 1.046 177.026 176.000 -0.033 0.000 0.957 32 Q CA 0.612 56.399 55.803 -0.027 0.000 0.857 32 Q CB 0.102 28.794 28.738 -0.077 0.000 0.929 32 Q HN 0.714 nan 8.270 nan 0.000 0.453 33 S N -0.947 114.744 115.700 -0.015 0.000 2.573 33 S HA 0.013 4.483 4.470 0.000 0.000 0.277 33 S C 1.360 175.954 174.600 -0.011 0.000 1.346 33 S CA -0.347 57.845 58.200 -0.014 0.000 1.034 33 S CB 1.236 64.433 63.200 -0.005 0.000 0.879 33 S HN 0.110 nan 8.310 nan 0.000 0.528 34 V N 1.729 121.636 119.914 -0.012 0.000 2.324 34 V HA -0.162 3.958 4.120 0.000 0.000 0.250 34 V C 2.663 178.757 176.094 -0.002 0.000 1.060 34 V CA 2.161 64.456 62.300 -0.008 0.000 1.042 34 V CB -1.047 30.772 31.823 -0.008 0.000 0.650 34 V HN 0.824 nan 8.190 nan 0.000 0.450 35 E N 0.444 120.644 120.200 0.000 0.000 2.072 35 E HA -0.124 4.226 4.350 0.000 0.000 0.191 35 E C 2.350 178.955 176.600 0.008 0.000 0.985 35 E CA 1.509 57.912 56.400 0.004 0.000 0.801 35 E CB -0.692 29.010 29.700 0.005 0.000 0.750 35 E HN 0.587 nan 8.360 nan 0.000 0.452 36 A N 0.953 123.778 122.820 0.008 0.000 1.930 36 A HA -0.085 4.235 4.320 0.000 0.000 0.217 36 A C 2.364 179.957 177.584 0.015 0.000 1.175 36 A CA 0.884 52.928 52.037 0.013 0.000 0.627 36 A CB -0.591 18.416 19.000 0.013 0.000 0.815 36 A HN 0.179 nan 8.150 nan 0.000 0.443 37 L N -0.581 120.648 121.223 0.010 0.000 2.056 37 L HA -0.165 4.175 4.340 0.000 0.000 0.207 37 L C 2.516 179.394 176.870 0.013 0.000 1.078 37 L CA 1.370 56.216 54.840 0.011 0.000 0.749 37 L CB -0.366 41.696 42.059 0.004 0.000 0.901 37 L HN 0.337 nan 8.230 nan 0.000 0.433 38 K N -0.013 120.394 120.400 0.011 0.000 2.097 38 K HA -0.105 4.215 4.320 0.000 0.000 0.206 38 K C 2.104 178.714 176.600 0.017 0.000 1.049 38 K CA 1.373 57.668 56.287 0.013 0.000 0.933 38 K CB -0.476 32.030 32.500 0.010 0.000 0.717 38 K HN 0.394 nan 8.250 nan 0.000 0.442 39 G N 1.500 110.311 108.800 0.018 0.000 2.408 39 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 39 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 39 G C 1.447 176.363 174.900 0.027 0.000 1.150 39 G CA 0.301 45.415 45.100 0.023 0.000 0.776 39 G HN 0.050 nan 8.290 nan 0.000 0.542 40 L N 0.648 121.887 121.223 0.027 0.000 2.056 40 L HA 0.158 4.498 4.340 0.000 0.000 0.207 40 L C 2.796 179.682 176.870 0.028 0.000 1.078 40 L CA 1.001 55.859 54.840 0.030 0.000 0.749 40 L CB -0.478 41.599 42.059 0.031 0.000 0.901 40 L HN 0.223 nan 8.230 nan 0.000 0.433 41 I N -1.308 119.276 120.570 0.024 0.000 2.202 41 I HA -0.325 3.845 4.170 0.000 0.000 0.242 41 I C 2.276 178.408 176.117 0.025 0.000 1.091 41 I CA 1.103 62.417 61.300 0.024 0.000 1.368 41 I CB -0.295 37.718 38.000 0.021 0.000 1.058 41 I HN 0.344 nan 8.210 nan 0.000 0.410 42 Q N 0.054 119.868 119.800 0.023 0.000 2.364 42 Q HA -0.099 4.241 4.340 0.000 0.000 0.207 42 Q C 2.194 178.207 176.000 0.022 0.000 0.970 42 Q CA 1.131 56.947 55.803 0.022 0.000 0.888 42 Q CB 0.086 28.836 28.738 0.020 0.000 0.951 42 Q HN 0.419 nan 8.270 nan 0.000 0.469 43 S N -1.351 114.364 115.700 0.024 0.000 2.478 43 S HA 0.109 4.579 4.470 0.000 0.000 0.222 43 S C 1.175 175.788 174.600 0.022 0.000 1.008 43 S CA 0.782 58.997 58.200 0.025 0.000 0.928 43 S CB 0.808 64.028 63.200 0.033 0.000 0.781 43 S HN 0.594 nan 8.310 nan 0.000 0.518 44 G N 0.880 109.694 108.800 0.023 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 -0.031 174.881 174.900 0.021 0.000 0.996 44 G CA -0.419 44.692 45.100 0.019 0.000 0.776 44 G HN 0.338 nan 8.290 nan 0.000 0.532 45 M N 1.584 121.200 119.600 0.026 0.000 2.219 45 M HA 0.540 5.020 4.480 0.000 0.000 0.353 45 M C 0.820 177.136 176.300 0.027 0.000 1.304 45 M CA 0.539 55.856 55.300 0.028 0.000 1.115 45 M CB 1.118 33.736 32.600 0.030 0.000 1.664 45 M HN -0.030 nan 8.290 nan 0.000 0.459 46 S N 3.169 118.886 115.700 0.028 0.000 2.539 46 S HA 0.240 4.710 4.470 0.000 0.000 0.226 46 S C -0.187 174.429 174.600 0.027 0.000 1.054 46 S CA -0.266 57.950 58.200 0.027 0.000 0.910 46 S CB 0.709 63.925 63.200 0.027 0.000 0.818 46 S HN 0.647 nan 8.310 nan 0.000 0.490 47 V N 1.639 121.575 119.914 0.037 0.000 2.709 47 V HA 0.778 4.898 4.120 0.000 0.000 0.308 47 V C -0.739 175.375 176.094 0.033 0.000 1.062 47 V CA -1.097 61.225 62.300 0.036 0.000 0.901 47 V CB 1.518 33.388 31.823 0.078 0.000 1.003 47 V HN 0.248 nan 8.190 nan 0.000 0.425 48 A N 4.614 127.437 122.820 0.004 0.000 2.253 48 A HA 0.697 5.017 4.320 0.000 0.000 0.316 48 A C -0.017 177.554 177.584 -0.022 0.000 1.327 48 A CA -0.519 51.522 52.037 0.007 0.000 0.917 48 A CB 0.367 19.368 19.000 0.002 0.000 1.162 48 A HN 0.828 nan 8.150 nan 0.000 0.535 49 R N 3.520 124.028 120.500 0.014 0.000 2.312 49 R HA 0.577 4.917 4.340 0.000 0.000 0.311 49 R C -0.988 175.341 176.300 0.047 0.000 1.004 49 R CA -0.347 55.742 56.100 -0.018 0.000 0.902 49 R CB 0.615 30.974 30.300 0.098 0.000 1.073 49 R HN 0.764 nan 8.270 nan 0.000 0.457 50 M N 4.128 123.744 119.600 0.026 0.000 2.066 50 M HA 0.170 4.650 4.480 0.000 0.000 0.340 50 M C -0.263 176.151 176.300 0.190 0.000 1.053 50 M CA -0.748 54.641 55.300 0.149 0.000 0.983 50 M CB 1.366 34.087 32.600 0.202 0.000 1.520 50 M HN 0.417 nan 8.290 nan 0.000 0.428 51 N N 2.634 121.470 118.700 0.226 0.000 2.415 51 N HA 0.092 4.832 4.740 0.000 0.000 0.250 51 N C -0.258 175.404 175.510 0.254 0.000 1.127 51 N CA 0.061 53.244 53.050 0.223 0.000 0.945 51 N CB 0.205 38.815 38.487 0.204 0.000 1.196 51 N HN 0.458 nan 8.380 nan 0.000 0.499 52 F N 1.033 120.953 119.950 -0.051 0.000 2.802 52 F HA -0.014 4.513 4.527 0.000 0.000 0.300 52 F C 2.211 178.044 175.800 0.055 0.000 1.168 52 F CA 0.239 58.234 58.000 -0.009 0.000 1.433 52 F CB -0.346 38.616 39.000 -0.064 0.000 1.115 52 F HN 0.526 nan 8.300 nan 0.000 0.582 53 S N -1.753 113.999 115.700 0.087 0.000 2.561 53 S HA 0.010 4.480 4.470 0.000 0.000 0.225 53 S C 0.415 174.802 174.600 -0.355 0.000 0.977 53 S CA 0.392 58.515 58.200 -0.128 0.000 0.926 53 S CB -0.368 62.699 63.200 -0.221 0.000 0.769 53 S HN 0.236 nan 8.310 nan 0.000 0.533 54 H N -0.103 119.029 119.070 0.103 0.000 2.985 54 H HA 0.624 5.180 4.556 0.000 0.000 0.360 54 H C 0.561 175.867 175.328 -0.036 0.000 1.221 54 H CA -0.109 55.946 56.048 0.011 0.000 1.121 54 H CB 1.174 30.926 29.762 -0.016 0.000 1.854 54 H HN 0.437 nan 8.280 nan 0.000 0.551 55 G N 0.760 109.512 108.800 -0.081 0.000 2.733 55 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 55 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 55 G C -0.152 174.596 174.900 -0.253 0.000 1.373 55 G CA -0.144 44.727 45.100 -0.382 0.000 0.838 55 G HN 0.899 nan 8.290 nan 0.000 0.588 56 S N -0.539 115.011 115.700 -0.251 0.000 2.745 56 S HA 0.604 5.074 4.470 0.000 0.000 0.292 56 S C 1.063 175.614 174.600 -0.081 0.000 1.133 56 S CA 0.167 58.288 58.200 -0.132 0.000 0.998 56 S CB 1.509 64.650 63.200 -0.098 0.000 1.087 56 S HN 0.765 nan 8.310 nan 0.000 0.551 57 H N -0.090 118.832 119.070 -0.246 0.000 2.421 57 H HA -0.088 4.468 4.556 0.000 0.000 0.298 57 H C 2.023 177.251 175.328 -0.168 0.000 1.087 57 H CA 1.621 57.425 56.048 -0.406 0.000 1.330 57 H CB 0.187 29.558 29.762 -0.652 0.000 1.388 57 H HN 0.823 nan 8.280 nan 0.000 0.526 58 E N 0.394 120.615 120.200 0.034 0.000 2.152 58 E HA -0.188 4.162 4.350 0.000 0.000 0.192 58 E C 1.819 178.440 176.600 0.035 0.000 0.983 58 E CA 0.495 56.927 56.400 0.054 0.000 0.818 58 E CB 0.005 29.727 29.700 0.037 0.000 0.758 58 E HN 0.447 nan 8.360 nan 0.000 0.467 59 Y N 0.761 120.972 120.300 -0.149 0.000 2.163 59 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 59 Y C 2.161 177.944 175.900 -0.195 0.000 1.136 59 Y CA 2.094 60.055 58.100 -0.233 0.000 1.147 59 Y CB -0.191 38.019 38.460 -0.417 0.000 0.987 59 Y HN 0.193 nan 8.280 nan 0.000 0.509 60 H N -0.854 118.218 119.070 0.003 0.000 2.462 60 H HA -0.097 4.460 4.556 0.000 0.000 0.292 60 H C 2.026 177.425 175.328 0.118 0.000 1.049 60 H CA 1.443 57.505 56.048 0.023 0.000 1.334 60 H CB -0.231 29.548 29.762 0.028 0.000 1.404 60 H HN 0.383 nan 8.280 nan 0.000 0.544 61 Q N 0.719 120.680 119.800 0.269 0.000 2.119 61 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 61 Q C 2.036 178.078 176.000 0.070 0.000 0.972 61 Q CA 1.810 57.756 55.803 0.239 0.000 0.847 61 Q CB -0.199 28.693 28.738 0.256 0.000 0.903 61 Q HN 0.284 nan 8.270 nan 0.000 0.433 62 T N -0.404 114.137 114.554 -0.021 0.000 2.746 62 T HA -0.117 4.233 4.350 0.000 0.000 0.267 62 T C 1.685 176.328 174.700 -0.095 0.000 1.039 62 T CA 1.704 63.754 62.100 -0.084 0.000 1.142 62 T CB -0.545 68.222 68.868 -0.168 0.000 0.866 62 T HN 0.382 nan 8.240 nan 0.000 0.444 63 T N 2.228 116.707 114.554 -0.124 0.000 2.708 63 T HA 0.014 4.364 4.350 0.000 0.000 0.266 63 T C 1.979 176.671 174.700 -0.014 0.000 1.037 63 T CA 0.928 62.985 62.100 -0.073 0.000 1.146 63 T CB -0.424 68.433 68.868 -0.019 0.000 0.865 63 T HN 0.318 nan 8.240 nan 0.000 0.435 64 I N 1.606 122.188 120.570 0.020 0.000 2.163 64 I HA -0.223 3.947 4.170 0.000 0.000 0.243 64 I C 2.374 178.480 176.117 -0.019 0.000 1.085 64 I CA 1.104 62.405 61.300 0.001 0.000 1.347 64 I CB -0.396 37.604 38.000 0.001 0.000 1.044 64 I HN 0.206 nan 8.210 nan 0.000 0.408 65 N N 0.988 119.679 118.700 -0.015 0.000 2.188 65 N HA -0.134 4.606 4.740 0.000 0.000 0.184 65 N C 1.549 177.046 175.510 -0.023 0.000 1.018 65 N CA 1.167 54.206 53.050 -0.019 0.000 0.858 65 N CB -0.621 37.858 38.487 -0.012 0.000 0.989 65 N HN 0.343 nan 8.380 nan 0.000 0.426 66 N N 0.480 119.163 118.700 -0.028 0.000 2.270 66 N HA -0.042 4.698 4.740 0.000 0.000 0.181 66 N C 1.831 177.328 175.510 -0.021 0.000 1.016 66 N CA 0.349 53.383 53.050 -0.026 0.000 0.870 66 N CB -0.418 38.047 38.487 -0.037 0.000 0.979 66 N HN 0.020 nan 8.380 nan 0.000 0.431 67 V N 0.935 120.837 119.914 -0.021 0.000 2.307 67 V HA -0.160 3.960 4.120 0.000 0.000 0.245 67 V C 2.299 178.380 176.094 -0.021 0.000 1.045 67 V CA 1.417 63.707 62.300 -0.017 0.000 1.024 67 V CB -0.311 31.501 31.823 -0.018 0.000 0.651 67 V HN 0.139 nan 8.190 nan 0.000 0.449 68 R N -0.516 119.967 120.500 -0.028 0.000 2.159 68 R HA -0.165 4.175 4.340 0.000 0.000 0.237 68 R C 2.350 178.635 176.300 -0.025 0.000 1.131 68 R CA 1.435 57.515 56.100 -0.032 0.000 0.982 68 R CB -0.270 30.006 30.300 -0.039 0.000 0.868 68 R HN 0.575 nan 8.270 nan 0.000 0.453 69 Q N -0.992 118.796 119.800 -0.020 0.000 2.061 69 Q HA 0.002 4.342 4.340 0.000 0.000 0.195 69 Q C 2.015 178.008 176.000 -0.010 0.000 0.967 69 Q CA 1.136 56.930 55.803 -0.015 0.000 0.829 69 Q CB -0.023 28.707 28.738 -0.013 0.000 0.900 69 Q HN 0.374 nan 8.270 nan 0.000 0.450 70 A N 1.044 123.859 122.820 -0.009 0.000 1.917 70 A HA -0.214 4.106 4.320 0.000 0.000 0.219 70 A C 2.221 179.804 177.584 -0.001 0.000 1.182 70 A CA 1.991 54.026 52.037 -0.003 0.000 0.633 70 A CB -0.865 18.134 19.000 -0.002 0.000 0.819 70 A HN 0.509 nan 8.150 nan 0.000 0.448 71 A N -0.336 122.481 122.820 -0.005 0.000 1.873 71 A HA 0.198 4.518 4.320 0.000 0.000 0.215 71 A C 2.541 180.123 177.584 -0.003 0.000 1.186 71 A CA 2.086 54.121 52.037 -0.004 0.000 0.616 71 A CB -1.097 17.895 19.000 -0.013 0.000 0.823 71 A HN 1.109 nan 8.150 nan 0.000 0.442 72 A N -0.107 122.707 122.820 -0.009 0.000 1.883 72 A HA -0.212 4.108 4.320 0.000 0.000 0.217 72 A C 1.921 179.506 177.584 0.001 0.000 1.186 72 A CA 1.760 53.792 52.037 -0.008 0.000 0.624 72 A CB -0.611 18.382 19.000 -0.013 0.000 0.822 72 A HN 0.638 nan 8.150 nan 0.000 0.444 73 E N -0.491 119.709 120.200 0.001 0.000 2.153 73 E HA -0.085 4.265 4.350 0.000 0.000 0.194 73 E C 1.524 178.130 176.600 0.010 0.000 0.988 73 E CA 0.900 57.303 56.400 0.005 0.000 0.811 73 E CB -0.188 29.514 29.700 0.003 0.000 0.746 73 E HN 0.609 nan 8.360 nan 0.000 0.466 74 L N -0.433 120.797 121.223 0.012 0.000 2.592 74 L HA 0.151 4.491 4.340 0.000 0.000 0.227 74 L C 1.177 178.063 176.870 0.025 0.000 1.127 74 L CA 0.206 55.057 54.840 0.018 0.000 0.884 74 L CB 0.123 42.193 42.059 0.018 0.000 1.065 74 L HN 0.249 nan 8.230 nan 0.000 0.457 75 G N 1.118 109.932 108.800 0.024 0.000 2.198 75 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 75 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 75 G C 0.182 175.108 174.900 0.043 0.000 1.025 75 G CA 0.445 45.565 45.100 0.033 0.000 0.769 75 G HN 0.289 nan 8.290 nan 0.000 0.507 76 V N -4.142 115.790 119.914 0.031 0.000 3.204 76 V HA 0.869 4.989 4.120 0.000 0.000 0.316 76 V C -0.159 175.940 176.094 0.008 0.000 1.160 76 V CA -1.809 60.512 62.300 0.034 0.000 1.044 76 V CB 2.073 33.921 31.823 0.041 0.000 1.136 76 V HN 0.121 nan 8.190 nan 0.000 0.455 77 N N 1.587 120.290 118.700 0.004 0.000 2.407 77 N HA 0.588 5.328 4.740 0.000 0.000 0.277 77 N C -1.383 174.120 175.510 -0.013 0.000 0.995 77 N CA -0.272 52.764 53.050 -0.023 0.000 0.903 77 N CB 1.834 40.296 38.487 -0.042 0.000 1.218 77 N HN 0.573 nan 8.380 nan 0.000 0.487 78 I N 1.356 121.914 120.570 -0.021 0.000 2.406 78 I HA 0.386 4.556 4.170 0.000 0.000 0.290 78 I C 0.593 176.693 176.117 -0.028 0.000 0.999 78 I CA -1.045 60.247 61.300 -0.014 0.000 1.124 78 I CB 1.203 39.199 38.000 -0.007 0.000 1.289 78 I HN 0.361 nan 8.210 nan 0.000 0.441 79 A N 7.499 130.305 122.820 -0.022 0.000 2.407 79 A HA 0.645 4.966 4.320 0.000 0.000 0.248 79 A C -0.133 177.416 177.584 -0.057 0.000 1.082 79 A CA -0.154 51.861 52.037 -0.038 0.000 0.785 79 A CB 0.342 19.330 19.000 -0.019 0.000 1.020 79 A HN 0.654 nan 8.150 nan 0.000 0.489 80 I N 1.399 121.915 120.570 -0.091 0.000 2.389 80 I HA 0.506 4.676 4.170 0.000 0.000 0.288 80 I C 0.343 176.337 176.117 -0.204 0.000 0.999 80 I CA -0.203 61.025 61.300 -0.120 0.000 1.129 80 I CB 1.769 39.707 38.000 -0.104 0.000 1.288 80 I HN 0.699 nan 8.210 nan 0.000 0.444 81 A N 7.283 129.923 122.820 -0.300 0.000 2.330 81 A HA 0.723 5.043 4.320 0.000 0.000 0.327 81 A C -1.035 176.239 177.584 -0.518 0.000 1.155 81 A CA -0.538 51.153 52.037 -0.578 0.000 0.803 81 A CB 1.447 19.744 19.000 -1.171 0.000 1.208 81 A HN 0.768 nan 8.150 nan 0.000 0.477 82 L N 2.606 123.512 121.223 -0.529 0.000 2.277 82 L HA 0.364 4.704 4.340 0.000 0.000 0.284 82 L C -0.885 175.741 176.870 -0.406 0.000 1.028 82 L CA -0.560 53.980 54.840 -0.500 0.000 0.835 82 L CB 0.797 42.483 42.059 -0.622 0.000 1.215 82 L HN 0.701 nan 8.230 nan 0.000 0.425 83 D N 3.771 124.038 120.400 -0.223 0.000 2.339 83 D HA 0.097 4.737 4.640 0.000 0.000 0.241 83 D C -0.146 176.163 176.300 0.015 0.000 1.183 83 D CA -0.009 53.986 54.000 -0.009 0.000 0.859 83 D CB 1.327 42.210 40.800 0.138 0.000 1.067 83 D HN 0.437 nan 8.370 nan 0.000 0.484 84 T N 2.957 117.512 114.554 0.001 0.000 2.932 84 T HA -0.031 4.319 4.350 0.000 0.000 0.312 84 T C 1.432 176.187 174.700 0.092 0.000 1.071 84 T CA 0.047 62.165 62.100 0.030 0.000 1.128 84 T CB 1.146 70.025 68.868 0.018 0.000 0.984 84 T HN 0.422 nan 8.240 nan 0.000 0.549 85 K N 1.763 122.240 120.400 0.127 0.000 2.116 85 K HA 0.173 4.493 4.320 0.000 0.000 0.203 85 K C 0.993 177.708 176.600 0.191 0.000 1.052 85 K CA 0.948 57.315 56.287 0.134 0.000 0.952 85 K CB -0.438 32.132 32.500 0.116 0.000 0.729 85 K HN 0.932 nan 8.250 nan 0.000 0.446 86 G N 1.256 110.161 108.800 0.175 0.000 2.814 86 G HA2 -0.188 3.772 3.960 0.000 0.000 0.677 86 G HA3 -0.188 3.772 3.960 0.000 0.000 0.677 86 G C -2.668 172.319 174.900 0.145 0.000 1.429 86 G CA -0.402 44.836 45.100 0.230 0.000 0.868 86 G HN 0.229 nan 8.290 nan 0.000 0.553 87 P HA 0.265 nan 4.420 nan 0.000 0.267 87 P C -0.325 176.899 177.300 -0.126 0.000 1.205 87 P CA 0.579 63.667 63.100 -0.021 0.000 0.765 87 P CB 1.403 33.081 31.700 -0.037 0.000 0.828 88 E N 2.724 122.871 120.200 -0.089 0.000 2.317 88 E HA 0.505 4.855 4.350 0.000 0.000 0.270 88 E C -0.866 175.677 176.600 -0.095 0.000 0.885 88 E CA -1.003 55.325 56.400 -0.119 0.000 0.760 88 E CB 1.807 31.477 29.700 -0.050 0.000 1.227 88 E HN 0.389 nan 8.360 nan 0.000 0.434 89 I N 4.508 125.007 120.570 -0.118 0.000 2.378 89 I HA 0.407 4.577 4.170 0.000 0.000 0.291 89 I C -0.118 175.978 176.117 -0.036 0.000 0.992 89 I CA -0.710 60.538 61.300 -0.087 0.000 1.154 89 I CB 0.920 38.827 38.000 -0.155 0.000 1.315 89 I HN 0.337 nan 8.210 nan 0.000 0.448 90 R N 3.079 123.572 120.500 -0.012 0.000 2.837 90 R HA 0.601 4.941 4.340 0.000 0.000 0.271 90 R C -0.348 175.956 176.300 0.007 0.000 0.993 90 R CA -0.681 55.428 56.100 0.016 0.000 0.931 90 R CB 1.082 31.400 30.300 0.030 0.000 1.206 90 R HN 0.618 nan 8.270 nan 0.000 0.474 91 T N -1.634 112.949 114.554 0.048 0.000 2.801 91 T HA 0.466 4.816 4.350 0.000 0.000 0.324 91 T C 0.830 175.558 174.700 0.047 0.000 1.088 91 T CA 0.151 62.287 62.100 0.060 0.000 0.975 91 T CB 0.460 69.399 68.868 0.119 0.000 1.316 91 T HN 0.694 nan 8.240 nan 0.000 0.533 92 G N -1.036 107.798 108.800 0.056 0.000 2.828 92 G HA2 0.561 4.521 3.960 0.000 0.000 0.244 92 G HA3 0.561 4.521 3.960 0.000 0.000 0.244 92 G C -0.785 173.980 174.900 -0.225 0.000 1.365 92 G CA -0.977 44.181 45.100 0.098 0.000 1.041 92 G HN 0.830 nan 8.290 nan 0.000 0.560 93 Q N -1.261 118.422 119.800 -0.196 0.000 2.249 93 Q HA 0.556 4.896 4.340 0.000 0.000 0.226 93 Q C -1.376 174.361 176.000 -0.439 0.000 0.983 93 Q CA -0.142 55.519 55.803 -0.236 0.000 0.930 93 Q CB 1.554 30.258 28.738 -0.057 0.000 1.193 93 Q HN 0.368 nan 8.270 nan 0.000 0.508 94 F N -0.763 119.217 119.950 0.050 0.000 2.579 94 F HA 0.363 4.890 4.527 0.000 0.000 0.324 94 F C -0.424 175.397 175.800 0.036 0.000 1.058 94 F CA -1.182 56.845 58.000 0.044 0.000 0.944 94 F CB 1.270 40.266 39.000 -0.006 0.000 1.245 94 F HN 0.137 nan 8.300 nan 0.000 0.477 95 V N 2.083 122.153 119.914 0.260 0.000 2.415 95 V HA 0.409 4.529 4.120 0.000 0.000 0.267 95 V C 0.707 176.872 176.094 0.118 0.000 1.042 95 V CA 0.635 63.022 62.300 0.145 0.000 1.000 95 V CB 0.092 31.989 31.823 0.123 0.000 1.015 95 V HN 1.059 nan 8.190 nan 0.000 0.478 96 G N 4.084 112.935 108.800 0.085 0.000 2.141 96 G HA2 -0.012 3.948 3.960 0.000 0.000 0.231 96 G HA3 -0.012 3.948 3.960 0.000 0.000 0.231 96 G C 0.962 175.896 174.900 0.057 0.000 0.984 96 G CA -0.029 45.102 45.100 0.053 0.000 0.660 96 G HN 2.099 nan 8.290 nan 0.000 0.525 97 G N -0.976 107.886 108.800 0.104 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 0.042 174.990 174.900 0.081 0.000 1.014 97 G CA 1.466 46.637 45.100 0.118 0.000 0.812 97 G HN 1.624 nan 8.290 nan 0.000 0.508 98 D N -1.564 118.852 120.400 0.025 0.000 2.622 98 D HA 0.749 5.389 4.640 0.000 0.000 0.255 98 D C -0.552 175.506 176.300 -0.404 0.000 1.246 98 D CA 0.482 54.374 54.000 -0.180 0.000 0.795 98 D CB 1.310 42.035 40.800 -0.125 0.000 1.369 98 D HN 1.025 nan 8.370 nan 0.000 0.425 99 A N 1.438 123.893 122.820 -0.607 0.000 2.579 99 A HA 0.447 4.767 4.320 0.000 0.000 0.288 99 A C -1.396 175.923 177.584 -0.442 0.000 1.079 99 A CA -0.595 51.059 52.037 -0.638 0.000 0.889 99 A CB 0.702 18.928 19.000 -1.291 0.000 1.439 99 A HN 0.343 nan 8.150 nan 0.000 0.399 100 V N 4.584 124.343 119.914 -0.258 0.000 2.381 100 V HA 0.159 4.279 4.120 0.000 0.000 0.257 100 V C 0.345 176.358 176.094 -0.135 0.000 1.057 100 V CA 0.091 62.278 62.300 -0.188 0.000 1.013 100 V CB -0.020 31.730 31.823 -0.122 0.000 1.069 100 V HN 0.797 nan 8.190 nan 0.000 0.484 101 M N 4.430 123.947 119.600 -0.138 0.000 2.235 101 M HA 0.476 4.956 4.480 0.000 0.000 0.351 101 M C 0.090 176.374 176.300 -0.026 0.000 1.178 101 M CA 0.201 55.465 55.300 -0.059 0.000 1.143 101 M CB 0.640 33.221 32.600 -0.031 0.000 1.530 101 M HN 0.590 nan 8.290 nan 0.000 0.461 102 E N 0.894 121.091 120.200 -0.005 0.000 2.293 102 E HA 0.388 4.738 4.350 0.000 0.000 0.270 102 E C -0.839 175.767 176.600 0.011 0.000 0.879 102 E CA -0.918 55.483 56.400 0.001 0.000 0.756 102 E CB 2.733 32.430 29.700 -0.005 0.000 1.208 102 E HN 0.459 nan 8.360 nan 0.000 0.428 103 R N 0.801 121.309 120.500 0.013 0.000 2.504 103 R HA 0.050 4.390 4.340 0.000 0.000 0.291 103 R C 0.858 177.164 176.300 0.011 0.000 0.974 103 R CA 1.809 57.918 56.100 0.015 0.000 1.077 103 R CB -0.115 30.192 30.300 0.012 0.000 0.926 103 R HN 0.882 nan 8.270 nan 0.000 0.407 104 G N 1.903 110.710 108.800 0.012 0.000 2.199 104 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 104 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 104 G C 0.035 174.934 174.900 -0.001 0.000 0.982 104 G CA 0.093 45.196 45.100 0.006 0.000 0.632 104 G HN 0.909 nan 8.290 nan 0.000 0.529 105 A N 0.083 122.902 122.820 -0.001 0.000 2.340 105 A HA 0.749 5.069 4.320 0.000 0.000 0.268 105 A C 0.575 178.140 177.584 -0.032 0.000 1.100 105 A CA 0.914 52.946 52.037 -0.008 0.000 0.803 105 A CB 0.640 19.640 19.000 0.001 0.000 1.043 105 A HN 0.642 nan 8.150 nan 0.000 0.488 106 T N 0.928 115.448 114.554 -0.057 0.000 2.909 106 T HA 0.540 4.890 4.350 0.000 0.000 0.286 106 T C 0.056 174.638 174.700 -0.197 0.000 1.002 106 T CA 0.179 62.192 62.100 -0.145 0.000 1.074 106 T CB 0.313 69.087 68.868 -0.156 0.000 0.984 106 T HN 1.259 nan 8.240 nan 0.000 0.495 107 C N 1.584 120.670 119.300 -0.357 0.000 3.323 107 C HA 0.839 5.299 4.460 0.000 0.000 0.324 107 C C -2.106 172.437 174.990 -0.744 0.000 1.428 107 C CA -1.266 57.545 59.018 -0.345 0.000 1.368 107 C CB 0.261 27.994 27.740 -0.012 0.000 1.731 107 C HN 0.784 nan 8.230 nan 0.000 0.455 108 Y N 0.836 121.058 120.300 -0.131 0.000 2.346 108 Y HA 0.579 5.129 4.550 0.000 0.000 0.332 108 Y C 0.191 175.804 175.900 -0.479 0.000 0.985 108 Y CA -0.792 57.162 58.100 -0.244 0.000 1.112 108 Y CB 1.958 40.297 38.460 -0.200 0.000 1.170 108 Y HN 0.825 nan 8.280 nan 0.000 0.447 109 V N 0.611 120.304 119.914 -0.369 0.000 2.347 109 V HA 0.758 4.878 4.120 0.000 0.000 0.280 109 V C -0.260 175.671 176.094 -0.271 0.000 1.021 109 V CA -0.175 61.803 62.300 -0.537 0.000 0.847 109 V CB 1.111 32.654 31.823 -0.465 0.000 0.990 109 V HN 0.773 nan 8.190 nan 0.000 0.444 110 T N 3.026 117.435 114.554 -0.241 0.000 2.949 110 T HA 0.528 4.878 4.350 0.000 0.000 0.287 110 T C 0.768 175.476 174.700 0.013 0.000 1.034 110 T CA 0.183 62.209 62.100 -0.124 0.000 1.018 110 T CB 1.959 70.692 68.868 -0.226 0.000 1.135 110 T HN 0.858 nan 8.240 nan 0.000 0.532 111 T N 1.575 116.168 114.554 0.064 0.000 3.092 111 T HA 0.193 4.543 4.350 0.000 0.000 0.258 111 T C -0.032 174.845 174.700 0.296 0.000 1.031 111 T CA -0.322 61.867 62.100 0.149 0.000 0.925 111 T CB -0.076 68.814 68.868 0.036 0.000 1.036 111 T HN 0.524 nan 8.240 nan 0.000 0.544 112 D N 2.473 123.024 120.400 0.252 0.000 2.339 112 D HA 0.153 4.793 4.640 0.000 0.000 0.256 112 D C -1.723 174.660 176.300 0.138 0.000 1.214 112 D CA -2.338 51.793 54.000 0.219 0.000 0.877 112 D CB 1.657 42.624 40.800 0.277 0.000 1.111 112 D HN -0.011 nan 8.370 nan 0.000 0.478 113 P HA -0.095 nan 4.420 nan 0.000 0.221 113 P C 0.824 177.930 177.300 -0.325 0.000 1.145 113 P CA 1.043 63.934 63.100 -0.348 0.000 0.795 113 P CB 0.212 31.826 31.700 -0.143 0.000 0.775 114 A N -1.466 121.264 122.820 -0.150 0.000 2.015 114 A HA -0.119 4.201 4.320 0.000 0.000 0.219 114 A C 1.366 178.733 177.584 -0.361 0.000 1.163 114 A CA 1.144 53.034 52.037 -0.245 0.000 0.646 114 A CB -1.519 17.317 19.000 -0.273 0.000 0.806 114 A HN 0.153 nan 8.150 nan 0.000 0.448 115 F N -0.506 119.339 119.950 -0.176 0.000 2.664 115 F HA 0.344 4.871 4.527 0.000 0.000 0.301 115 F C 2.104 177.822 175.800 -0.138 0.000 1.126 115 F CA 0.079 58.024 58.000 -0.092 0.000 1.373 115 F CB -0.201 38.812 39.000 0.021 0.000 1.042 115 F HN 0.227 nan 8.300 nan 0.000 0.535 116 A N 0.414 123.101 122.820 -0.222 0.000 2.070 116 A HA -0.195 4.125 4.320 0.000 0.000 0.220 116 A C 1.378 178.925 177.584 -0.063 0.000 1.159 116 A CA 2.209 54.118 52.037 -0.214 0.000 0.656 116 A CB -0.625 18.178 19.000 -0.329 0.000 0.800 116 A HN 0.525 nan 8.150 nan 0.000 0.453 117 D N -3.079 117.282 120.400 -0.066 0.000 2.486 117 D HA 0.096 4.736 4.640 0.000 0.000 0.243 117 D C 1.269 177.565 176.300 -0.005 0.000 1.146 117 D CA -0.026 53.949 54.000 -0.041 0.000 0.821 117 D CB -0.051 40.719 40.800 -0.051 0.000 1.201 117 D HN 0.247 nan 8.370 nan 0.000 0.525 118 K N 1.236 121.640 120.400 0.007 0.000 2.458 118 K HA 0.197 4.517 4.320 0.000 0.000 0.194 118 K C 0.773 177.507 176.600 0.223 0.000 1.024 118 K CA -0.145 56.179 56.287 0.061 0.000 1.108 118 K CB 0.033 32.480 32.500 -0.088 0.000 0.846 118 K HN 0.182 nan 8.250 nan 0.000 0.518 119 G N 1.214 110.132 108.800 0.197 0.000 2.321 119 G HA2 0.015 3.975 3.960 0.000 0.000 0.237 119 G HA3 0.015 3.975 3.960 0.000 0.000 0.237 119 G C -0.052 175.152 174.900 0.507 0.000 1.282 119 G CA 0.164 45.441 45.100 0.296 0.000 0.886 119 G HN 0.330 nan 8.290 nan 0.000 0.528 120 T N -1.412 113.487 114.554 0.575 0.000 2.812 120 T HA 0.463 4.813 4.350 0.000 0.000 0.294 120 T C 1.114 176.054 174.700 0.401 0.000 1.159 120 T CA -0.511 61.837 62.100 0.413 0.000 1.008 120 T CB 1.805 70.840 68.868 0.279 0.000 1.289 120 T HN 0.557 nan 8.240 nan 0.000 0.514 121 K N -0.013 120.499 120.400 0.185 0.000 2.360 121 K HA -0.065 4.255 4.320 0.000 0.000 0.201 121 K C 0.647 177.391 176.600 0.240 0.000 1.046 121 K CA 1.354 57.723 56.287 0.136 0.000 0.945 121 K CB -0.182 32.328 32.500 0.016 0.000 0.750 121 K HN 0.433 nan 8.250 nan 0.000 0.464 122 D N 0.811 121.359 120.400 0.247 0.000 2.216 122 D HA 0.010 4.650 4.640 0.000 0.000 0.208 122 D C 0.047 176.511 176.300 0.273 0.000 0.960 122 D CA 0.922 55.058 54.000 0.228 0.000 0.861 122 D CB 0.391 41.314 40.800 0.204 0.000 0.985 122 D HN 0.202 nan 8.370 nan 0.000 0.493 123 K N 0.052 120.636 120.400 0.305 0.000 2.565 123 K HA 0.322 4.642 4.320 0.000 0.000 0.251 123 K C -1.718 175.049 176.600 0.278 0.000 0.956 123 K CA -0.549 55.833 56.287 0.159 0.000 0.809 123 K CB 1.199 33.702 32.500 0.005 0.000 1.267 123 K HN -0.106 nan 8.250 nan 0.000 0.438 124 F N 0.920 120.941 119.950 0.118 0.000 2.664 124 F HA 0.536 5.063 4.527 0.000 0.000 0.317 124 F C -1.404 174.470 175.800 0.124 0.000 1.108 124 F CA -1.309 56.779 58.000 0.146 0.000 0.957 124 F CB 0.452 39.587 39.000 0.224 0.000 1.365 124 F HN 0.388 nan 8.300 nan 0.000 0.475 125 Y N 1.611 122.026 120.300 0.193 0.000 2.374 125 Y HA 0.766 5.316 4.550 0.000 0.000 0.322 125 Y C -0.901 175.090 175.900 0.151 0.000 1.275 125 Y CA -1.769 56.392 58.100 0.103 0.000 1.307 125 Y CB 1.100 39.627 38.460 0.112 0.000 1.282 125 Y HN 0.595 nan 8.280 nan 0.000 0.509 126 I N 4.197 124.372 120.570 -0.658 0.000 2.563 126 I HA 0.110 4.280 4.170 0.000 0.000 0.285 126 I C -0.552 175.039 176.117 -0.875 0.000 1.123 126 I CA -0.686 60.309 61.300 -0.509 0.000 1.059 126 I CB 1.853 39.758 38.000 -0.158 0.000 1.229 126 I HN 0.724 nan 8.210 nan 0.000 0.442 127 D N 4.486 124.470 120.400 -0.695 0.000 2.403 127 D HA -0.239 4.401 4.640 0.000 0.000 0.227 127 D C 0.256 176.521 176.300 -0.058 0.000 0.995 127 D CA 0.682 54.464 54.000 -0.365 0.000 0.928 127 D CB -0.114 40.659 40.800 -0.045 0.000 0.887 127 D HN 0.320 nan 8.370 nan 0.000 0.529 128 Y N 1.775 121.964 120.300 -0.185 0.000 2.595 128 Y HA 0.234 4.784 4.550 0.000 0.000 0.347 128 Y C 0.932 176.792 175.900 -0.067 0.000 1.025 128 Y CA -0.966 57.079 58.100 -0.092 0.000 1.295 128 Y CB 0.279 38.690 38.460 -0.082 0.000 1.147 128 Y HN -0.130 nan 8.280 nan 0.000 0.515 129 Q N 2.616 122.258 119.800 -0.264 0.000 2.439 129 Q HA -0.152 4.188 4.340 0.000 0.000 0.211 129 Q C 1.073 176.857 176.000 -0.359 0.000 0.978 129 Q CA 0.929 56.592 55.803 -0.233 0.000 0.897 129 Q CB 0.105 28.784 28.738 -0.099 0.000 0.956 129 Q HN 0.669 nan 8.270 nan 0.000 0.483 130 N N -0.037 118.207 118.700 -0.761 0.000 2.236 130 N HA 0.008 4.748 4.740 0.000 0.000 0.196 130 N C 1.308 176.587 175.510 -0.384 0.000 1.114 130 N CA -0.057 52.650 53.050 -0.572 0.000 0.859 130 N CB 0.400 38.547 38.487 -0.567 0.000 0.982 130 N HN 0.176 nan 8.380 nan 0.000 0.493 131 L N 1.368 122.384 121.223 -0.346 0.000 2.040 131 L HA -0.299 4.041 4.340 0.000 0.000 0.228 131 L C 1.942 178.814 176.870 0.004 0.000 1.092 131 L CA 1.972 56.795 54.840 -0.028 0.000 0.805 131 L CB -1.107 40.942 42.059 -0.017 0.000 0.905 131 L HN -0.022 nan 8.230 nan 0.000 0.443 132 S N -1.349 114.349 115.700 -0.003 0.000 2.423 132 S HA -0.168 4.302 4.470 0.000 0.000 0.231 132 S C 1.931 176.618 174.600 0.146 0.000 1.014 132 S CA 1.357 59.612 58.200 0.092 0.000 0.965 132 S CB -0.276 63.003 63.200 0.132 0.000 0.785 132 S HN 0.489 nan 8.310 nan 0.000 0.495 133 K N 0.674 121.102 120.400 0.046 0.000 2.243 133 K HA 0.085 4.405 4.320 0.000 0.000 0.201 133 K C 1.607 178.239 176.600 0.052 0.000 1.051 133 K CA 0.561 56.868 56.287 0.034 0.000 0.970 133 K CB 0.151 32.643 32.500 -0.012 0.000 0.755 133 K HN 0.158 nan 8.250 nan 0.000 0.465 134 V N 0.649 120.602 119.914 0.065 0.000 2.436 134 V HA -0.013 4.107 4.120 0.000 0.000 0.240 134 V C 0.772 176.910 176.094 0.073 0.000 1.040 134 V CA 0.401 62.755 62.300 0.091 0.000 1.052 134 V CB 0.636 32.562 31.823 0.172 0.000 0.707 134 V HN -0.047 nan 8.190 nan 0.000 0.469 135 V N 2.525 122.477 119.914 0.064 0.000 2.521 135 V HA 0.156 4.276 4.120 0.000 0.000 0.286 135 V C 0.431 176.531 176.094 0.010 0.000 1.034 135 V CA 0.333 62.643 62.300 0.017 0.000 1.045 135 V CB 0.233 32.045 31.823 -0.019 0.000 0.974 135 V HN 0.409 nan 8.190 nan 0.000 0.480 136 R N 4.711 125.207 120.500 -0.007 0.000 2.828 136 R HA 0.480 4.820 4.340 0.000 0.000 0.264 136 R C -2.714 173.550 176.300 -0.059 0.000 1.022 136 R CA -2.125 53.980 56.100 0.009 0.000 1.021 136 R CB 1.231 31.543 30.300 0.020 0.000 1.163 136 R HN 0.380 nan 8.270 nan 0.000 0.494 137 P HA 0.051 nan 4.420 nan 0.000 0.271 137 P C 0.335 177.574 177.300 -0.102 0.000 1.220 137 P CA 0.889 63.936 63.100 -0.089 0.000 0.768 137 P CB 0.781 32.457 31.700 -0.040 0.000 0.848 138 G N 2.155 110.855 108.800 -0.165 0.000 2.238 138 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 138 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 138 G C 0.397 175.097 174.900 -0.334 0.000 0.996 138 G CA -0.475 44.500 45.100 -0.208 0.000 0.632 138 G HN 0.553 nan 8.290 nan 0.000 0.503 139 N N -0.390 118.157 118.700 -0.255 0.000 2.354 139 N HA 0.473 5.213 4.740 0.000 0.000 0.246 139 N C -0.732 174.554 175.510 -0.373 0.000 1.285 139 N CA 0.402 53.323 53.050 -0.216 0.000 0.925 139 N CB 0.328 38.751 38.487 -0.106 0.000 1.174 139 N HN 0.234 nan 8.380 nan 0.000 0.478 140 Y N 0.095 120.359 120.300 -0.060 0.000 2.468 140 Y HA 0.507 5.057 4.550 0.000 0.000 0.342 140 Y C -0.005 175.837 175.900 -0.098 0.000 1.021 140 Y CA -0.647 57.434 58.100 -0.031 0.000 1.079 140 Y CB 1.490 39.974 38.460 0.039 0.000 1.226 140 Y HN 0.220 nan 8.280 nan 0.000 0.460 141 I N 3.548 124.233 120.570 0.193 0.000 2.411 141 I HA 0.236 4.406 4.170 0.000 0.000 0.284 141 I C -1.379 174.942 176.117 0.341 0.000 1.012 141 I CA -0.906 60.475 61.300 0.136 0.000 1.119 141 I CB 0.868 38.935 38.000 0.111 0.000 1.261 141 I HN 0.417 nan 8.210 nan 0.000 0.448 142 Y N 6.685 127.039 120.300 0.092 0.000 2.320 142 Y HA 0.585 5.135 4.550 0.000 0.000 0.334 142 Y C 0.261 176.205 175.900 0.074 0.000 1.055 142 Y CA -1.243 56.899 58.100 0.069 0.000 1.143 142 Y CB 0.968 39.451 38.460 0.038 0.000 1.193 142 Y HN 0.320 nan 8.280 nan 0.000 0.477 143 I N 1.864 122.576 120.570 0.237 0.000 2.828 143 I HA 0.227 4.397 4.170 0.000 0.000 0.302 143 I C -0.527 175.676 176.117 0.142 0.000 1.101 143 I CA -1.190 60.219 61.300 0.182 0.000 1.031 143 I CB 1.999 40.118 38.000 0.199 0.000 1.231 143 I HN 0.467 nan 8.210 nan 0.000 0.427 144 D N 3.835 124.316 120.400 0.135 0.000 2.956 144 D HA -0.222 4.418 4.640 0.000 0.000 0.240 144 D C -0.107 176.246 176.300 0.088 0.000 1.141 144 D CA 1.030 55.111 54.000 0.136 0.000 0.820 144 D CB -0.841 40.099 40.800 0.233 0.000 0.988 144 D HN 0.762 nan 8.370 nan 0.000 0.417 145 D N 0.156 120.605 120.400 0.082 0.000 2.716 145 D HA -0.135 4.505 4.640 0.000 0.000 0.239 145 D C 1.222 177.530 176.300 0.013 0.000 1.125 145 D CA 2.571 56.608 54.000 0.061 0.000 0.681 145 D CB -1.258 39.575 40.800 0.055 0.000 1.070 145 D HN 1.142 nan 8.370 nan 0.000 0.432 146 G N -0.586 108.235 108.800 0.036 0.000 2.219 146 G HA2 -0.392 3.568 3.960 0.000 0.000 0.271 146 G HA3 -0.392 3.568 3.960 0.000 0.000 0.271 146 G C 1.400 176.158 174.900 -0.237 0.000 0.991 146 G CA 0.775 45.837 45.100 -0.063 0.000 0.685 146 G HN 0.616 nan 8.290 nan 0.000 0.531 147 I N -0.922 119.526 120.570 -0.204 0.000 2.233 147 I HA 0.080 4.250 4.170 0.000 0.000 0.243 147 I C 1.519 177.426 176.117 -0.349 0.000 1.093 147 I CA 0.467 61.554 61.300 -0.354 0.000 1.380 147 I CB -0.157 37.495 38.000 -0.580 0.000 1.067 147 I HN 0.265 nan 8.210 nan 0.000 0.413 148 L N 1.857 122.967 121.223 -0.188 0.000 2.326 148 L HA 0.435 4.775 4.340 0.000 0.000 0.278 148 L C -0.571 176.318 176.870 0.031 0.000 1.092 148 L CA 0.186 55.026 54.840 0.000 0.000 0.810 148 L CB 0.700 42.885 42.059 0.210 0.000 1.153 148 L HN -0.022 nan 8.230 nan 0.000 0.439 149 I N 6.466 127.067 120.570 0.053 0.000 2.439 149 I HA 0.327 4.497 4.170 0.000 0.000 0.285 149 I C -0.725 175.516 176.117 0.206 0.000 1.021 149 I CA -0.433 60.957 61.300 0.150 0.000 1.091 149 I CB 1.418 39.442 38.000 0.039 0.000 1.242 149 I HN 0.525 nan 8.210 nan 0.000 0.439 150 L N 5.461 126.833 121.223 0.248 0.000 2.358 150 L HA 0.575 4.915 4.340 0.000 0.000 0.268 150 L C -0.279 176.687 176.870 0.160 0.000 1.032 150 L CA -0.703 54.238 54.840 0.169 0.000 0.805 150 L CB 1.451 43.593 42.059 0.138 0.000 1.253 150 L HN 0.549 nan 8.230 nan 0.000 0.452 151 Q N 0.838 120.652 119.800 0.023 0.000 2.290 151 Q HA 0.363 4.703 4.340 0.000 0.000 0.269 151 Q C -1.433 174.470 176.000 -0.163 0.000 1.016 151 Q CA -0.625 55.091 55.803 -0.146 0.000 0.754 151 Q CB 2.377 31.021 28.738 -0.156 0.000 1.247 151 Q HN 0.445 nan 8.270 nan 0.000 0.451 152 V N 4.949 124.743 119.914 -0.199 0.000 2.450 152 V HA -0.055 4.065 4.120 0.000 0.000 0.281 152 V C 0.838 176.831 176.094 -0.168 0.000 1.019 152 V CA 0.519 62.712 62.300 -0.179 0.000 1.062 152 V CB 1.051 32.761 31.823 -0.188 0.000 0.979 152 V HN 0.859 nan 8.190 nan 0.000 0.477 153 Q N 2.885 122.602 119.800 -0.139 0.000 2.349 153 Q HA 0.182 4.522 4.340 0.000 0.000 0.209 153 Q C 0.754 176.711 176.000 -0.071 0.000 0.920 153 Q CA 0.887 56.631 55.803 -0.098 0.000 0.901 153 Q CB 1.010 29.700 28.738 -0.080 0.000 1.021 153 Q HN 0.971 nan 8.270 nan 0.000 0.519 154 S N -1.133 114.513 115.700 -0.090 0.000 2.660 154 S HA 0.295 4.765 4.470 0.000 0.000 0.264 154 S C -1.155 173.378 174.600 -0.111 0.000 1.131 154 S CA -0.979 57.197 58.200 -0.041 0.000 0.846 154 S CB 0.910 64.129 63.200 0.033 0.000 1.151 154 S HN 0.182 nan 8.310 nan 0.000 0.486 155 H N 0.662 119.734 119.070 0.003 0.000 2.488 155 H HA 0.439 4.995 4.556 0.000 0.000 0.322 155 H C 0.558 175.894 175.328 0.013 0.000 1.078 155 H CA -0.472 55.577 56.048 0.003 0.000 1.260 155 H CB 1.590 31.346 29.762 -0.011 0.000 1.425 155 H HN 0.666 nan 8.280 nan 0.000 0.471 156 E N 2.044 122.305 120.200 0.102 0.000 2.086 156 E HA -0.045 4.305 4.350 0.000 0.000 0.190 156 E C -0.153 176.451 176.600 0.007 0.000 0.975 156 E CA 1.010 57.433 56.400 0.038 0.000 0.813 156 E CB 0.554 30.226 29.700 -0.046 0.000 0.768 156 E HN 0.814 nan 8.360 nan 0.000 0.457 157 D N -2.519 117.894 120.400 0.021 0.000 2.759 157 D HA 0.048 4.688 4.640 0.000 0.000 0.321 157 D C 0.670 176.993 176.300 0.038 0.000 1.267 157 D CA -0.642 53.364 54.000 0.010 0.000 0.933 157 D CB 0.459 41.244 40.800 -0.025 0.000 1.431 157 D HN -0.323 nan 8.370 nan 0.000 0.504 158 E N -0.559 119.650 120.200 0.014 0.000 2.130 158 E HA -0.266 4.084 4.350 0.000 0.000 0.196 158 E C 1.172 177.792 176.600 0.033 0.000 0.998 158 E CA 1.715 58.124 56.400 0.014 0.000 0.806 158 E CB 0.128 29.824 29.700 -0.007 0.000 0.738 158 E HN 0.546 nan 8.360 nan 0.000 0.459 159 Q N -0.824 118.987 119.800 0.019 0.000 2.378 159 Q HA 0.083 4.423 4.340 0.000 0.000 0.216 159 Q C 0.028 176.022 176.000 -0.011 0.000 0.892 159 Q CA 0.302 56.111 55.803 0.010 0.000 0.931 159 Q CB 1.110 29.858 28.738 0.017 0.000 1.086 159 Q HN 0.013 nan 8.270 nan 0.000 0.528 160 T N 0.788 115.332 114.554 -0.017 0.000 2.888 160 T HA 0.596 4.946 4.350 0.000 0.000 0.284 160 T C -0.598 174.097 174.700 -0.008 0.000 1.017 160 T CA -0.460 61.614 62.100 -0.043 0.000 1.022 160 T CB 1.423 70.233 68.868 -0.096 0.000 1.013 160 T HN -0.006 nan 8.240 nan 0.000 0.465 161 L N 1.744 122.950 121.223 -0.028 0.000 2.381 161 L HA 0.517 4.857 4.340 0.000 0.000 0.268 161 L C 0.108 176.979 176.870 0.002 0.000 0.997 161 L CA -0.860 53.934 54.840 -0.076 0.000 0.818 161 L CB 2.180 44.137 42.059 -0.170 0.000 1.310 161 L HN 0.620 nan 8.230 nan 0.000 0.416 162 E N 1.938 122.129 120.200 -0.014 0.000 2.146 162 E HA 0.433 4.783 4.350 0.000 0.000 0.282 162 E C -1.471 175.007 176.600 -0.204 0.000 0.989 162 E CA -0.494 55.833 56.400 -0.123 0.000 0.799 162 E CB 1.105 30.825 29.700 0.033 0.000 1.088 162 E HN 0.596 nan 8.360 nan 0.000 0.397 163 C N 2.673 121.801 119.300 -0.286 0.000 2.848 163 C HA 0.588 5.048 4.460 0.000 0.000 0.317 163 C C -0.221 174.673 174.990 -0.159 0.000 1.260 163 C CA -0.712 58.197 59.018 -0.182 0.000 1.656 163 C CB 1.828 29.491 27.740 -0.128 0.000 2.174 163 C HN 0.688 nan 8.230 nan 0.000 0.479 164 T N 1.294 115.795 114.554 -0.087 0.000 2.797 164 T HA 0.435 4.785 4.350 0.000 0.000 0.279 164 T C -0.372 174.330 174.700 0.004 0.000 0.991 164 T CA -0.271 61.800 62.100 -0.049 0.000 0.979 164 T CB 1.231 70.080 68.868 -0.032 0.000 0.943 164 T HN 0.443 nan 8.240 nan 0.000 0.444 165 V N 4.425 124.348 119.914 0.015 0.000 2.387 165 V HA 0.122 4.242 4.120 0.000 0.000 0.260 165 V C 1.883 178.007 176.094 0.050 0.000 1.054 165 V CA -0.028 62.301 62.300 0.048 0.000 0.967 165 V CB 0.198 32.047 31.823 0.042 0.000 1.036 165 V HN 1.179 nan 8.190 nan 0.000 0.481 166 T N 0.844 115.443 114.554 0.076 0.000 3.085 166 T HA 0.005 4.355 4.350 0.000 0.000 0.263 166 T C 0.620 175.346 174.700 0.042 0.000 1.127 166 T CA 0.463 62.607 62.100 0.073 0.000 1.103 166 T CB -0.228 68.715 68.868 0.126 0.000 0.921 166 T HN 0.742 nan 8.240 nan 0.000 0.510 167 N N -0.119 118.603 118.700 0.037 0.000 2.367 167 N HA 0.161 4.901 4.740 0.000 0.000 0.278 167 N C -1.817 173.715 175.510 0.038 0.000 1.117 167 N CA -0.646 52.416 53.050 0.020 0.000 0.867 167 N CB 1.673 40.154 38.487 -0.010 0.000 1.649 167 N HN -0.026 nan 8.380 nan 0.000 0.479 168 S N 0.859 116.578 115.700 0.032 0.000 2.531 168 S HA 0.233 4.703 4.470 0.000 0.000 0.279 168 S C -0.625 174.036 174.600 0.103 0.000 1.305 168 S CA 0.195 58.420 58.200 0.042 0.000 1.058 168 S CB -0.414 62.798 63.200 0.019 0.000 0.899 168 S HN 0.742 nan 8.310 nan 0.000 0.493 169 H N 0.705 119.747 119.070 -0.046 0.000 3.139 169 H HA 0.288 4.844 4.556 0.000 0.000 0.325 169 H C -1.230 174.048 175.328 -0.084 0.000 1.146 169 H CA -0.330 55.684 56.048 -0.057 0.000 1.351 169 H CB 0.619 30.351 29.762 -0.051 0.000 2.005 169 H HN 0.491 nan 8.280 nan 0.000 0.517 170 T N 6.172 120.336 114.554 -0.651 0.000 2.799 170 T HA 0.508 4.858 4.350 0.000 0.000 0.286 170 T C 0.221 174.481 174.700 -0.733 0.000 0.973 170 T CA -0.524 61.246 62.100 -0.550 0.000 1.035 170 T CB -0.035 68.634 68.868 -0.331 0.000 0.932 170 T HN 0.495 nan 8.240 nan 0.000 0.469 171 I N 0.431 120.685 120.570 -0.528 0.000 2.509 171 I HA 0.758 4.928 4.170 0.000 0.000 0.293 171 I C 0.346 176.265 176.117 -0.330 0.000 1.020 171 I CA -0.916 60.158 61.300 -0.377 0.000 1.088 171 I CB 2.095 39.934 38.000 -0.268 0.000 1.267 171 I HN 0.607 nan 8.210 nan 0.000 0.430 172 S N 3.007 118.640 115.700 -0.112 0.000 2.647 172 S HA 0.394 4.864 4.470 0.000 0.000 0.284 172 S C -0.097 174.645 174.600 0.237 0.000 1.134 172 S CA -0.664 57.543 58.200 0.013 0.000 1.027 172 S CB 0.631 63.839 63.200 0.013 0.000 1.180 172 S HN 0.675 nan 8.310 nan 0.000 0.521 173 D N 1.044 121.586 120.400 0.237 0.000 2.419 173 D HA 0.127 4.767 4.640 0.000 0.000 0.236 173 D C 0.184 176.562 176.300 0.131 0.000 1.165 173 D CA 0.420 54.542 54.000 0.203 0.000 0.882 173 D CB -0.067 40.800 40.800 0.112 0.000 1.201 173 D HN 0.541 nan 8.370 nan 0.000 0.443 174 R N 0.575 121.120 120.500 0.074 0.000 2.916 174 R HA -0.236 4.104 4.340 0.000 0.000 0.232 174 R C -0.137 176.212 176.300 0.080 0.000 0.833 174 R CA 0.389 56.526 56.100 0.063 0.000 0.566 174 R CB -1.205 29.126 30.300 0.052 0.000 1.058 174 R HN 0.153 nan 8.270 nan 0.000 0.498 175 R N 0.532 121.094 120.500 0.104 0.000 2.500 175 R HA 0.292 4.632 4.340 0.000 0.000 0.275 175 R C 1.029 177.382 176.300 0.088 0.000 1.051 175 R CA -0.199 55.960 56.100 0.099 0.000 1.088 175 R CB 0.694 31.062 30.300 0.112 0.000 1.063 175 R HN 0.390 nan 8.270 nan 0.000 0.511 176 G N 0.177 109.024 108.800 0.078 0.000 2.491 176 G HA2 0.339 4.299 3.960 0.000 0.000 0.242 176 G HA3 0.339 4.299 3.960 0.000 0.000 0.242 176 G C -0.452 174.491 174.900 0.072 0.000 1.266 176 G CA -0.322 44.813 45.100 0.057 0.000 0.844 176 G HN 0.395 nan 8.290 nan 0.000 0.571 177 V N 1.066 121.007 119.914 0.045 0.000 2.769 177 V HA 0.707 4.827 4.120 0.000 0.000 0.312 177 V C -0.803 175.297 176.094 0.009 0.000 1.061 177 V CA -1.350 60.989 62.300 0.064 0.000 0.931 177 V CB 2.107 33.977 31.823 0.079 0.000 1.010 177 V HN 0.716 nan 8.190 nan 0.000 0.433 178 N N 4.262 122.986 118.700 0.040 0.000 2.284 178 N HA 0.566 5.306 4.740 0.000 0.000 0.300 178 N C -1.691 173.743 175.510 -0.127 0.000 1.047 178 N CA -0.392 52.635 53.050 -0.038 0.000 0.821 178 N CB 2.236 40.749 38.487 0.044 0.000 1.337 178 N HN 0.529 nan 8.380 nan 0.000 0.482 179 L N 3.171 124.301 121.223 -0.154 0.000 2.356 179 L HA 0.403 4.743 4.340 0.000 0.000 0.264 179 L C -2.292 174.482 176.870 -0.159 0.000 1.029 179 L CA -1.761 52.987 54.840 -0.153 0.000 0.897 179 L CB 0.724 42.725 42.059 -0.096 0.000 1.256 179 L HN 0.262 nan 8.230 nan 0.000 0.444 180 P HA 0.197 nan 4.420 nan 0.000 0.261 180 P C 0.998 178.239 177.300 -0.098 0.000 1.183 180 P CA 0.658 63.639 63.100 -0.197 0.000 0.761 180 P CB 0.731 32.242 31.700 -0.315 0.000 0.785 181 G N 1.964 110.717 108.800 -0.078 0.000 2.184 181 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 181 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 181 G C 0.217 175.070 174.900 -0.079 0.000 0.975 181 G CA -0.026 44.980 45.100 -0.157 0.000 0.642 181 G HN 0.630 nan 8.290 nan 0.000 0.536 182 C N 1.407 120.716 119.300 0.015 0.000 2.369 182 C HA 0.525 4.985 4.460 0.000 0.000 0.358 182 C C 0.316 175.388 174.990 0.136 0.000 1.274 182 C CA -0.886 58.168 59.018 0.059 0.000 1.935 182 C CB 0.656 28.413 27.740 0.028 0.000 2.431 182 C HN 0.470 nan 8.230 nan 0.000 0.545 183 D N 2.011 122.503 120.400 0.153 0.000 2.338 183 D HA 0.348 4.988 4.640 0.000 0.000 0.255 183 D C 0.100 176.439 176.300 0.066 0.000 1.237 183 D CA 0.249 54.323 54.000 0.123 0.000 0.883 183 D CB 0.665 41.538 40.800 0.123 0.000 1.087 183 D HN 0.469 nan 8.370 nan 0.000 0.485 184 V N 0.182 120.081 119.914 -0.024 0.000 2.435 184 V HA 0.400 4.520 4.120 0.000 0.000 0.290 184 V C 0.005 176.081 176.094 -0.030 0.000 1.030 184 V CA -0.897 61.345 62.300 -0.096 0.000 0.881 184 V CB 1.975 33.558 31.823 -0.399 0.000 0.983 184 V HN 0.280 nan 8.190 nan 0.000 0.445 185 D N 4.760 125.221 120.400 0.101 0.000 2.631 185 D HA 0.318 4.958 4.640 0.000 0.000 0.227 185 D C -0.237 176.109 176.300 0.076 0.000 1.146 185 D CA 0.033 54.085 54.000 0.087 0.000 1.009 185 D CB -0.193 40.676 40.800 0.116 0.000 1.057 185 D HN 0.652 nan 8.370 nan 0.000 0.509 186 L N 3.169 124.385 121.223 -0.011 0.000 2.307 186 L HA 0.439 4.779 4.340 0.000 0.000 0.282 186 L C -1.691 175.180 176.870 0.000 0.000 1.051 186 L CA -1.779 53.047 54.840 -0.022 0.000 0.804 186 L CB 1.551 43.542 42.059 -0.112 0.000 1.197 186 L HN 0.135 nan 8.230 nan 0.000 0.431 187 P HA 0.054 nan 4.420 nan 0.000 0.272 187 P C 0.183 177.499 177.300 0.026 0.000 1.223 187 P CA -0.226 62.889 63.100 0.024 0.000 0.784 187 P CB 1.281 33.000 31.700 0.030 0.000 0.923 188 A N 3.723 126.562 122.820 0.031 0.000 1.848 188 A HA -0.106 4.214 4.320 0.000 0.000 0.217 188 A C 1.014 178.628 177.584 0.051 0.000 1.220 188 A CA 1.630 53.692 52.037 0.041 0.000 0.645 188 A CB -1.265 17.755 19.000 0.033 0.000 0.842 188 A HN 0.463 nan 8.150 nan 0.000 0.451 189 V N 0.680 120.620 119.914 0.043 0.000 2.439 189 V HA 0.441 4.561 4.120 0.000 0.000 0.282 189 V C 0.635 176.757 176.094 0.046 0.000 1.039 189 V CA -0.048 62.281 62.300 0.047 0.000 0.913 189 V CB 1.234 33.081 31.823 0.039 0.000 0.983 189 V HN 0.726 nan 8.190 nan 0.000 0.460 190 S N 4.313 120.044 115.700 0.052 0.000 2.681 190 S HA 0.584 5.054 4.470 0.000 0.000 0.270 190 S C 1.335 175.966 174.600 0.051 0.000 1.209 190 S CA 0.053 58.282 58.200 0.048 0.000 0.988 190 S CB 1.564 64.795 63.200 0.050 0.000 1.006 190 S HN 0.979 nan 8.310 nan 0.000 0.558 191 A N 0.709 123.557 122.820 0.047 0.000 1.933 191 A HA -0.062 4.258 4.320 0.000 0.000 0.218 191 A C 2.164 179.782 177.584 0.057 0.000 1.175 191 A CA 1.731 53.796 52.037 0.047 0.000 0.628 191 A CB -0.946 18.078 19.000 0.040 0.000 0.814 191 A HN 0.931 nan 8.150 nan 0.000 0.444 192 K N -0.303 120.134 120.400 0.061 0.000 2.002 192 K HA -0.216 4.104 4.320 0.000 0.000 0.209 192 K C 1.410 178.073 176.600 0.107 0.000 1.048 192 K CA 1.781 58.114 56.287 0.078 0.000 0.930 192 K CB -0.266 32.280 32.500 0.077 0.000 0.714 192 K HN 0.353 nan 8.250 nan 0.000 0.438 193 D N 0.386 120.843 120.400 0.095 0.000 2.133 193 D HA -0.175 4.465 4.640 0.000 0.000 0.195 193 D C 2.024 178.372 176.300 0.080 0.000 0.997 193 D CA 1.157 55.210 54.000 0.088 0.000 0.840 193 D CB -0.173 40.668 40.800 0.069 0.000 0.947 193 D HN 0.232 nan 8.370 nan 0.000 0.452 194 R N 0.162 120.705 120.500 0.072 0.000 2.105 194 R HA -0.098 4.242 4.340 0.000 0.000 0.239 194 R C 2.311 178.667 176.300 0.093 0.000 1.135 194 R CA 0.729 56.869 56.100 0.067 0.000 0.967 194 R CB -0.181 30.152 30.300 0.056 0.000 0.861 194 R HN 0.109 nan 8.270 nan 0.000 0.442 195 V N 0.949 120.934 119.914 0.118 0.000 2.323 195 V HA -0.204 3.916 4.120 0.000 0.000 0.244 195 V C 1.472 177.729 176.094 0.271 0.000 1.041 195 V CA 1.831 64.231 62.300 0.168 0.000 1.025 195 V CB -0.369 31.534 31.823 0.134 0.000 0.656 195 V HN 0.252 nan 8.190 nan 0.000 0.451 196 D N 0.256 120.823 120.400 0.279 0.000 2.144 196 D HA -0.099 4.541 4.640 0.000 0.000 0.199 196 D C 2.138 178.512 176.300 0.123 0.000 0.984 196 D CA 1.110 55.303 54.000 0.322 0.000 0.834 196 D CB -0.224 40.757 40.800 0.300 0.000 0.955 196 D HN 0.325 nan 8.370 nan 0.000 0.465 197 L N 0.394 121.650 121.223 0.055 0.000 2.093 197 L HA -0.149 4.191 4.340 0.000 0.000 0.208 197 L C 2.573 179.452 176.870 0.014 0.000 1.085 197 L CA 0.946 55.778 54.840 -0.014 0.000 0.755 197 L CB -0.394 41.659 42.059 -0.010 0.000 0.904 197 L HN 0.054 nan 8.230 nan 0.000 0.435 198 Q N -0.118 119.728 119.800 0.076 0.000 2.124 198 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 198 Q C 2.240 178.298 176.000 0.097 0.000 0.977 198 Q CA 1.686 57.536 55.803 0.078 0.000 0.850 198 Q CB -0.105 28.697 28.738 0.106 0.000 0.901 198 Q HN 0.431 nan 8.270 nan 0.000 0.429 199 F N 0.342 120.285 119.950 -0.013 0.000 2.146 199 F HA 0.019 4.546 4.527 0.000 0.000 0.298 199 F C 1.914 177.651 175.800 -0.104 0.000 1.096 199 F CA 1.854 59.814 58.000 -0.066 0.000 1.275 199 F CB -0.761 38.109 39.000 -0.216 0.000 1.008 199 F HN 0.097 nan 8.300 nan 0.000 0.480 200 G N 0.166 108.855 108.800 -0.185 0.000 2.440 200 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 200 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 200 G C 1.732 176.473 174.900 -0.266 0.000 1.154 200 G CA 1.311 46.220 45.100 -0.318 0.000 0.767 200 G HN 0.354 nan 8.290 nan 0.000 0.552 201 V N 0.740 120.555 119.914 -0.165 0.000 2.358 201 V HA -0.164 3.956 4.120 0.000 0.000 0.246 201 V C 2.640 178.650 176.094 -0.139 0.000 1.047 201 V CA 2.207 64.433 62.300 -0.124 0.000 1.035 201 V CB -0.559 31.224 31.823 -0.067 0.000 0.658 201 V HN 0.467 nan 8.190 nan 0.000 0.452 202 E N -0.274 119.835 120.200 -0.151 0.000 2.153 202 E HA -0.206 4.144 4.350 0.000 0.000 0.194 202 E C 2.143 178.619 176.600 -0.206 0.000 0.988 202 E CA 0.950 57.267 56.400 -0.138 0.000 0.811 202 E CB -0.089 29.562 29.700 -0.083 0.000 0.746 202 E HN 0.517 nan 8.360 nan 0.000 0.466 203 Q N -0.678 118.909 119.800 -0.355 0.000 2.403 203 Q HA 0.077 4.417 4.340 0.000 0.000 0.203 203 Q C 0.854 176.711 176.000 -0.239 0.000 0.932 203 Q CA 0.701 56.291 55.803 -0.355 0.000 0.945 203 Q CB 0.995 29.371 28.738 -0.602 0.000 1.045 203 Q HN 0.372 nan 8.270 nan 0.000 0.511 204 G N 1.585 110.264 108.800 -0.202 0.000 2.272 204 G HA2 -0.259 3.701 3.960 0.000 0.000 0.280 204 G HA3 -0.259 3.701 3.960 0.000 0.000 0.280 204 G C 0.378 175.187 174.900 -0.152 0.000 1.067 204 G CA 0.342 45.352 45.100 -0.150 0.000 0.902 204 G HN 0.333 nan 8.290 nan 0.000 0.500 205 V N -2.971 116.833 119.914 -0.182 0.000 3.096 205 V HA 0.434 4.554 4.120 0.000 0.000 0.306 205 V C 1.185 177.193 176.094 -0.142 0.000 1.088 205 V CA 0.580 62.775 62.300 -0.176 0.000 1.129 205 V CB 1.090 32.779 31.823 -0.223 0.000 1.014 205 V HN 0.173 nan 8.190 nan 0.000 0.486 206 D N 2.354 122.675 120.400 -0.132 0.000 2.240 206 D HA 0.146 4.786 4.640 0.000 0.000 0.206 206 D C 0.700 176.948 176.300 -0.086 0.000 0.963 206 D CA 1.493 55.435 54.000 -0.097 0.000 0.863 206 D CB 0.369 41.122 40.800 -0.079 0.000 0.973 206 D HN 0.813 nan 8.370 nan 0.000 0.501 207 M N -0.738 118.786 119.600 -0.127 0.000 2.644 207 M HA 0.431 4.911 4.480 0.000 0.000 0.273 207 M C -1.896 174.299 176.300 -0.174 0.000 1.253 207 M CA -0.898 54.346 55.300 -0.092 0.000 0.852 207 M CB 2.752 35.353 32.600 0.001 0.000 1.708 207 M HN -0.404 nan 8.290 nan 0.000 0.471 208 I N 2.154 122.686 120.570 -0.063 0.000 2.465 208 I HA 0.464 4.634 4.170 0.000 0.000 0.291 208 I C -1.347 174.883 176.117 0.189 0.000 1.014 208 I CA -0.527 60.733 61.300 -0.067 0.000 1.093 208 I CB 1.664 39.635 38.000 -0.048 0.000 1.267 208 I HN 0.593 nan 8.210 nan 0.000 0.431 209 F N 4.431 124.330 119.950 -0.084 0.000 2.309 209 F HA 0.441 4.968 4.527 0.000 0.000 0.366 209 F C 0.895 176.649 175.800 -0.078 0.000 1.104 209 F CA -1.566 56.390 58.000 -0.073 0.000 1.179 209 F CB 0.520 39.480 39.000 -0.066 0.000 1.437 209 F HN 0.460 nan 8.300 nan 0.000 0.528 210 A N 2.508 125.389 122.820 0.103 0.000 2.438 210 A HA 0.386 4.706 4.320 0.000 0.000 0.280 210 A C 0.696 178.275 177.584 -0.009 0.000 1.160 210 A CA -0.045 52.013 52.037 0.036 0.000 0.821 210 A CB -0.155 18.860 19.000 0.025 0.000 1.101 210 A HN 0.530 nan 8.150 nan 0.000 0.515 211 S N 1.587 117.279 115.700 -0.013 0.000 2.576 211 S HA 0.408 4.878 4.470 0.000 0.000 0.276 211 S C -0.019 174.571 174.600 -0.017 0.000 1.339 211 S CA -0.067 58.056 58.200 -0.130 0.000 1.039 211 S CB -0.288 62.856 63.200 -0.093 0.000 0.902 211 S HN 0.753 nan 8.310 nan 0.000 0.516 212 F N 0.038 119.985 119.950 -0.005 0.000 3.004 212 F HA -0.165 4.362 4.527 0.000 0.000 0.264 212 F C 0.162 175.946 175.800 -0.027 0.000 0.979 212 F CA -0.202 57.786 58.000 -0.020 0.000 0.896 212 F CB -1.633 37.353 39.000 -0.023 0.000 0.813 212 F HN 0.364 nan 8.300 nan 0.000 0.804 213 I N 1.226 121.832 120.570 0.059 0.000 2.452 213 I HA 0.074 4.244 4.170 0.000 0.000 0.287 213 I C 1.400 177.530 176.117 0.020 0.000 1.079 213 I CA 0.339 61.660 61.300 0.035 0.000 1.387 213 I CB 1.122 39.124 38.000 0.002 0.000 1.404 213 I HN 0.379 nan 8.210 nan 0.000 0.522 214 R N 2.810 123.318 120.500 0.013 0.000 2.316 214 R HA 0.251 4.591 4.340 0.000 0.000 0.201 214 R C 0.231 176.518 176.300 -0.022 0.000 0.888 214 R CA 0.105 56.194 56.100 -0.018 0.000 1.041 214 R CB 0.410 30.692 30.300 -0.030 0.000 1.115 214 R HN 0.511 nan 8.270 nan 0.000 0.559 215 S N -0.841 114.853 115.700 -0.009 0.000 2.651 215 S HA 0.509 4.979 4.470 0.000 0.000 0.279 215 S C 0.156 174.754 174.600 -0.003 0.000 1.148 215 S CA -0.390 57.806 58.200 -0.007 0.000 0.837 215 S CB 1.897 65.094 63.200 -0.004 0.000 1.138 215 S HN 0.177 nan 8.310 nan 0.000 0.478 216 A N 0.530 123.347 122.820 -0.004 0.000 2.014 216 A HA -0.018 4.302 4.320 0.000 0.000 0.218 216 A C 1.733 179.317 177.584 0.001 0.000 1.163 216 A CA 1.437 53.472 52.037 -0.002 0.000 0.652 216 A CB -0.483 18.515 19.000 -0.004 0.000 0.808 216 A HN 0.872 nan 8.150 nan 0.000 0.449 217 E N -0.053 120.149 120.200 0.003 0.000 2.106 217 E HA -0.223 4.127 4.350 0.000 0.000 0.192 217 E C 2.014 178.619 176.600 0.008 0.000 0.984 217 E CA 1.114 57.517 56.400 0.005 0.000 0.806 217 E CB -0.148 29.556 29.700 0.006 0.000 0.750 217 E HN 0.748 nan 8.360 nan 0.000 0.458 218 Q N -0.001 119.805 119.800 0.009 0.000 2.135 218 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 218 Q C 2.336 178.345 176.000 0.013 0.000 0.981 218 Q CA 1.501 57.313 55.803 0.014 0.000 0.856 218 Q CB 0.048 28.797 28.738 0.017 0.000 0.902 218 Q HN 0.249 nan 8.270 nan 0.000 0.425 219 V N 0.477 120.396 119.914 0.009 0.000 2.407 219 V HA -0.193 3.928 4.120 0.000 0.000 0.248 219 V C 2.280 178.379 176.094 0.007 0.000 1.055 219 V CA 1.920 64.225 62.300 0.007 0.000 1.049 219 V CB -1.174 30.651 31.823 0.003 0.000 0.662 219 V HN 0.494 nan 8.190 nan 0.000 0.455 220 G N -0.266 108.538 108.800 0.007 0.000 2.432 220 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 220 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 220 G C 1.206 176.111 174.900 0.009 0.000 1.135 220 G CA 0.961 46.065 45.100 0.007 0.000 0.767 220 G HN 0.507 nan 8.290 nan 0.000 0.550 221 D N 0.208 120.615 120.400 0.012 0.000 2.144 221 D HA -0.065 4.575 4.640 0.000 0.000 0.200 221 D C 2.737 179.046 176.300 0.015 0.000 0.978 221 D CA 0.537 54.546 54.000 0.015 0.000 0.833 221 D CB -0.215 40.596 40.800 0.019 0.000 0.961 221 D HN 0.237 nan 8.370 nan 0.000 0.470 222 V N 0.765 120.687 119.914 0.013 0.000 2.379 222 V HA -0.185 3.935 4.120 0.000 0.000 0.245 222 V C 2.486 178.582 176.094 0.004 0.000 1.044 222 V CA 1.211 63.517 62.300 0.010 0.000 1.036 222 V CB -0.355 31.473 31.823 0.010 0.000 0.664 222 V HN 0.017 nan 8.190 nan 0.000 0.453 223 R N 0.910 121.412 120.500 0.004 0.000 2.083 223 R HA -0.156 4.184 4.340 0.000 0.000 0.237 223 R C 2.240 178.541 176.300 0.002 0.000 1.137 223 R CA 1.768 57.869 56.100 0.001 0.000 0.951 223 R CB -0.393 29.908 30.300 0.002 0.000 0.851 223 R HN 0.474 nan 8.270 nan 0.000 0.434 224 K N -0.538 119.866 120.400 0.006 0.000 2.057 224 K HA -0.063 4.257 4.320 0.000 0.000 0.207 224 K C 2.045 178.651 176.600 0.010 0.000 1.049 224 K CA 1.403 57.695 56.287 0.008 0.000 0.931 224 K CB -0.204 32.302 32.500 0.011 0.000 0.714 224 K HN 0.262 nan 8.250 nan 0.000 0.440 225 A N 1.185 124.012 122.820 0.011 0.000 1.972 225 A HA -0.107 4.213 4.320 0.000 0.000 0.219 225 A C 2.027 179.617 177.584 0.009 0.000 1.169 225 A CA 1.200 53.245 52.037 0.014 0.000 0.635 225 A CB -0.497 18.513 19.000 0.017 0.000 0.810 225 A HN 0.169 nan 8.150 nan 0.000 0.446 226 L N -1.370 119.853 121.223 -0.001 0.000 2.313 226 L HA 0.184 4.524 4.340 0.000 0.000 0.214 226 L C 1.546 178.412 176.870 -0.007 0.000 1.119 226 L CA 0.416 55.250 54.840 -0.011 0.000 0.809 226 L CB -0.907 41.140 42.059 -0.021 0.000 0.933 226 L HN 0.640 nan 8.230 nan 0.000 0.449 227 G N 0.316 109.116 108.800 -0.001 0.000 2.796 227 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 227 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 227 G C -1.858 173.041 174.900 -0.003 0.000 1.381 227 G CA -0.180 44.921 45.100 0.001 0.000 0.867 227 G HN 0.116 nan 8.290 nan 0.000 0.552 228 P HA -0.017 nan 4.420 nan 0.000 0.221 228 P C 1.294 178.590 177.300 -0.007 0.000 1.150 228 P CA 1.471 64.569 63.100 -0.003 0.000 0.800 228 P CB 0.032 31.732 31.700 0.000 0.000 0.787 229 K N -0.456 119.938 120.400 -0.009 0.000 2.486 229 K HA 0.091 4.411 4.320 0.000 0.000 0.194 229 K C 1.638 178.224 176.600 -0.024 0.000 1.033 229 K CA 0.885 57.163 56.287 -0.015 0.000 1.004 229 K CB -0.178 32.313 32.500 -0.015 0.000 0.798 229 K HN 0.167 nan 8.250 nan 0.000 0.495 230 G N 1.567 110.353 108.800 -0.024 0.000 3.899 230 G HA2 -0.015 3.945 3.960 0.000 0.000 0.293 230 G HA3 -0.015 3.945 3.960 0.000 0.000 0.293 230 G C 0.915 175.801 174.900 -0.025 0.000 1.054 230 G CA -0.488 44.593 45.100 -0.032 0.000 0.846 230 G HN 0.192 nan 8.290 nan 0.000 0.525 231 R N -0.344 120.146 120.500 -0.017 0.000 2.189 231 R HA 0.013 4.353 4.340 0.000 0.000 0.223 231 R C 0.363 176.656 176.300 -0.011 0.000 1.092 231 R CA 1.185 57.279 56.100 -0.011 0.000 0.989 231 R CB 0.004 30.300 30.300 -0.007 0.000 0.876 231 R HN 0.028 nan 8.270 nan 0.000 0.457 232 D N 0.832 121.222 120.400 -0.016 0.000 2.349 232 D HA 0.204 4.844 4.640 0.000 0.000 0.214 232 D C 0.460 176.748 176.300 -0.022 0.000 1.063 232 D CA 0.105 54.096 54.000 -0.015 0.000 0.847 232 D CB 0.302 41.092 40.800 -0.015 0.000 0.933 232 D HN 0.223 nan 8.370 nan 0.000 0.513 233 I N 1.387 121.940 120.570 -0.029 0.000 2.474 233 I HA 0.079 4.249 4.170 0.000 0.000 0.287 233 I C 0.805 176.909 176.117 -0.021 0.000 1.048 233 I CA -0.218 61.059 61.300 -0.038 0.000 1.383 233 I CB 0.836 38.803 38.000 -0.056 0.000 1.412 233 I HN -0.345 nan 8.210 nan 0.000 0.531 234 M N 6.461 126.054 119.600 -0.012 0.000 2.235 234 M HA 0.376 4.856 4.480 0.000 0.000 0.351 234 M C -0.449 175.864 176.300 0.022 0.000 1.178 234 M CA 0.000 55.306 55.300 0.010 0.000 1.143 234 M CB 0.997 33.613 32.600 0.027 0.000 1.530 234 M HN 0.398 nan 8.290 nan 0.000 0.461 235 I N 4.327 124.912 120.570 0.026 0.000 2.371 235 I HA 0.273 4.443 4.170 0.000 0.000 0.282 235 I C -0.655 175.488 176.117 0.043 0.000 1.031 235 I CA -0.598 60.723 61.300 0.034 0.000 1.180 235 I CB 0.801 38.810 38.000 0.015 0.000 1.336 235 I HN 0.455 nan 8.210 nan 0.000 0.467 236 I N 5.585 126.208 120.570 0.088 0.000 2.297 236 I HA 0.167 4.337 4.170 0.000 0.000 0.291 236 I C 0.195 176.307 176.117 -0.009 0.000 1.033 236 I CA -0.490 60.828 61.300 0.031 0.000 1.253 236 I CB 0.897 38.909 38.000 0.020 0.000 1.396 236 I HN 0.517 nan 8.210 nan 0.000 0.476 237 C N 6.714 125.990 119.300 -0.041 0.000 2.482 237 C HA 0.219 4.679 4.460 0.000 0.000 0.378 237 C C 0.983 175.915 174.990 -0.096 0.000 1.284 237 C CA -0.898 58.090 59.018 -0.050 0.000 1.826 237 C CB -0.670 27.049 27.740 -0.035 0.000 2.473 237 C HN 0.586 nan 8.230 nan 0.000 0.562 238 K N 3.725 124.058 120.400 -0.112 0.000 2.316 238 K HA 0.348 4.668 4.320 0.000 0.000 0.289 238 K C -0.283 176.232 176.600 -0.142 0.000 1.070 238 K CA -0.128 56.061 56.287 -0.163 0.000 0.928 238 K CB 0.435 32.809 32.500 -0.211 0.000 1.039 238 K HN 0.509 nan 8.250 nan 0.000 0.480 239 I N 4.189 124.690 120.570 -0.116 0.000 2.291 239 I HA 0.043 4.213 4.170 0.000 0.000 0.292 239 I C 0.720 176.791 176.117 -0.078 0.000 1.064 239 I CA 0.332 61.586 61.300 -0.075 0.000 1.269 239 I CB 0.502 38.470 38.000 -0.053 0.000 1.418 239 I HN 0.731 nan 8.210 nan 0.000 0.485 240 E N 4.457 124.620 120.200 -0.060 0.000 2.601 240 E HA 0.092 4.442 4.350 0.000 0.000 0.219 240 E C -0.296 176.361 176.600 0.095 0.000 0.964 240 E CA -0.145 56.240 56.400 -0.025 0.000 1.050 240 E CB 0.567 30.153 29.700 -0.190 0.000 1.068 240 E HN 0.779 nan 8.360 nan 0.000 0.496 241 N N -1.191 117.556 118.700 0.077 0.000 2.853 241 N HA 0.046 4.786 4.740 0.000 0.000 0.258 241 N C 0.510 176.045 175.510 0.043 0.000 1.444 241 N CA -0.731 52.371 53.050 0.086 0.000 0.837 241 N CB 0.218 38.746 38.487 0.069 0.000 1.489 241 N HN -0.043 nan 8.380 nan 0.000 0.529 242 H N -1.967 117.119 119.070 0.026 0.000 2.421 242 H HA -0.020 4.536 4.556 0.000 0.000 0.298 242 H C 1.030 176.367 175.328 0.015 0.000 1.087 242 H CA 1.531 57.589 56.048 0.016 0.000 1.330 242 H CB -0.073 29.695 29.762 0.011 0.000 1.388 242 H HN 0.609 nan 8.280 nan 0.000 0.526 243 Q N 0.556 120.058 119.800 -0.496 0.000 2.079 243 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 243 Q C 2.792 178.724 176.000 -0.114 0.000 0.974 243 Q CA 1.062 56.688 55.803 -0.294 0.000 0.840 243 Q CB -0.169 28.376 28.738 -0.321 0.000 0.898 243 Q HN 0.713 nan 8.270 nan 0.000 0.430 244 G N 0.351 109.099 108.800 -0.087 0.000 2.422 244 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 244 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 244 G C 1.499 176.384 174.900 -0.024 0.000 1.146 244 G CA 0.872 45.948 45.100 -0.040 0.000 0.769 244 G HN 0.202 nan 8.290 nan 0.000 0.547 245 V N 0.416 120.323 119.914 -0.011 0.000 2.379 245 V HA -0.203 3.917 4.120 0.000 0.000 0.245 245 V C 2.863 178.962 176.094 0.008 0.000 1.044 245 V CA 2.096 64.400 62.300 0.006 0.000 1.036 245 V CB -0.572 31.268 31.823 0.030 0.000 0.664 245 V HN 0.423 nan 8.190 nan 0.000 0.453 246 Q N 0.416 120.223 119.800 0.012 0.000 2.050 246 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 246 Q C 1.448 177.448 176.000 0.001 0.000 0.980 246 Q CA 1.461 57.273 55.803 0.015 0.000 0.840 246 Q CB -0.223 28.532 28.738 0.028 0.000 0.898 246 Q HN 0.587 nan 8.270 nan 0.000 0.424 247 N N 0.581 119.275 118.700 -0.010 0.000 2.362 247 N HA 0.002 4.742 4.740 0.000 0.000 0.204 247 N C 1.138 176.640 175.510 -0.013 0.000 1.166 247 N CA 0.113 53.156 53.050 -0.012 0.000 0.831 247 N CB 0.258 38.735 38.487 -0.017 0.000 1.008 247 N HN 0.179 nan 8.380 nan 0.000 0.472 248 I N 1.645 122.207 120.570 -0.012 0.000 2.194 248 I HA -0.287 3.883 4.170 0.000 0.000 0.246 248 I C 1.379 177.487 176.117 -0.015 0.000 1.093 248 I CA 1.653 62.944 61.300 -0.015 0.000 1.355 248 I CB -0.044 37.948 38.000 -0.013 0.000 1.046 248 I HN 0.020 nan 8.210 nan 0.000 0.413 249 D N -0.123 120.269 120.400 -0.013 0.000 2.104 249 D HA -0.164 4.476 4.640 0.000 0.000 0.194 249 D C 2.447 178.739 176.300 -0.014 0.000 0.994 249 D CA 1.881 55.872 54.000 -0.015 0.000 0.830 249 D CB -0.405 40.387 40.800 -0.015 0.000 0.959 249 D HN 0.538 nan 8.370 nan 0.000 0.452 250 S N 0.213 115.906 115.700 -0.012 0.000 2.406 250 S HA -0.043 4.427 4.470 0.000 0.000 0.228 250 S C 2.292 176.886 174.600 -0.010 0.000 1.020 250 S CA 0.295 58.489 58.200 -0.011 0.000 0.965 250 S CB -0.508 62.687 63.200 -0.009 0.000 0.798 250 S HN 0.227 nan 8.310 nan 0.000 0.488 251 I N 1.543 122.105 120.570 -0.012 0.000 2.202 251 I HA -0.110 4.060 4.170 0.000 0.000 0.242 251 I C 2.391 178.499 176.117 -0.014 0.000 1.091 251 I CA 1.276 62.568 61.300 -0.013 0.000 1.368 251 I CB -0.412 37.578 38.000 -0.017 0.000 1.058 251 I HN 0.259 nan 8.210 nan 0.000 0.410 252 I N 0.689 121.249 120.570 -0.016 0.000 2.286 252 I HA -0.293 3.877 4.170 0.000 0.000 0.248 252 I C 2.595 178.704 176.117 -0.013 0.000 1.115 252 I CA 1.357 62.647 61.300 -0.017 0.000 1.392 252 I CB -0.323 37.666 38.000 -0.018 0.000 1.065 252 I HN 0.265 nan 8.210 nan 0.000 0.418 253 E N 1.314 121.507 120.200 -0.012 0.000 2.058 253 E HA -0.251 4.099 4.350 0.000 0.000 0.194 253 E C 2.002 178.598 176.600 -0.006 0.000 0.997 253 E CA 1.593 57.987 56.400 -0.009 0.000 0.801 253 E CB 0.035 29.730 29.700 -0.009 0.000 0.746 253 E HN 0.333 nan 8.360 nan 0.000 0.450 254 E N 0.201 120.398 120.200 -0.006 0.000 2.250 254 E HA 0.036 4.386 4.350 0.000 0.000 0.192 254 E C 0.908 177.506 176.600 -0.002 0.000 0.986 254 E CA 0.661 57.059 56.400 -0.003 0.000 0.849 254 E CB 0.067 29.765 29.700 -0.002 0.000 0.797 254 E HN 0.314 nan 8.360 nan 0.000 0.482 255 S N 0.553 116.250 115.700 -0.005 0.000 2.661 255 S HA 0.194 4.664 4.470 0.000 0.000 0.265 255 S C 0.556 175.155 174.600 -0.002 0.000 1.225 255 S CA -0.580 57.617 58.200 -0.004 0.000 0.986 255 S CB 1.146 64.340 63.200 -0.010 0.000 1.008 255 S HN -0.156 nan 8.310 nan 0.000 0.565 256 D N -0.020 120.381 120.400 0.001 0.000 2.398 256 D HA 0.377 5.017 4.640 0.000 0.000 0.210 256 D C 0.708 177.008 176.300 0.000 0.000 1.094 256 D CA 0.607 54.609 54.000 0.004 0.000 0.839 256 D CB 0.617 41.424 40.800 0.012 0.000 0.963 256 D HN 0.801 nan 8.370 nan 0.000 0.506 257 G N 0.131 108.925 108.800 -0.011 0.000 2.313 257 G HA2 0.341 4.301 3.960 0.000 0.000 0.296 257 G HA3 0.341 4.301 3.960 0.000 0.000 0.296 257 G C -1.961 172.910 174.900 -0.049 0.000 1.356 257 G CA -0.692 44.392 45.100 -0.027 0.000 0.833 257 G HN -0.065 nan 8.290 nan 0.000 0.552 258 I N 0.349 120.874 120.570 -0.075 0.000 2.865 258 I HA 0.617 4.787 4.170 0.000 0.000 0.302 258 I C -0.414 175.613 176.117 -0.151 0.000 1.140 258 I CA -0.800 60.442 61.300 -0.096 0.000 1.021 258 I CB 2.091 40.051 38.000 -0.068 0.000 1.233 258 I HN 0.733 nan 8.210 nan 0.000 0.427 259 M N 5.270 124.762 119.600 -0.180 0.000 2.197 259 M HA 0.459 4.939 4.480 0.000 0.000 0.301 259 M C -1.617 174.590 176.300 -0.155 0.000 0.987 259 M CA -0.685 54.480 55.300 -0.225 0.000 0.921 259 M CB 1.679 34.068 32.600 -0.352 0.000 1.569 259 M HN 0.252 nan 8.290 nan 0.000 0.431 260 V N 5.075 124.917 119.914 -0.121 0.000 2.338 260 V HA 0.301 4.421 4.120 0.000 0.000 0.255 260 V C 0.604 176.647 176.094 -0.084 0.000 1.082 260 V CA -0.397 61.852 62.300 -0.083 0.000 0.951 260 V CB 0.244 32.034 31.823 -0.056 0.000 1.102 260 V HN 0.873 nan 8.190 nan 0.000 0.489 261 A N 5.364 128.130 122.820 -0.090 0.000 2.805 261 A HA 0.370 4.690 4.320 0.000 0.000 0.301 261 A C 1.456 179.015 177.584 -0.042 0.000 1.557 261 A CA -0.404 51.584 52.037 -0.081 0.000 1.254 261 A CB -0.254 18.674 19.000 -0.120 0.000 1.114 261 A HN 0.853 nan 8.150 nan 0.000 0.553 262 R N 1.709 122.192 120.500 -0.029 0.000 2.096 262 R HA -0.159 4.181 4.340 0.000 0.000 0.240 262 R C 2.323 178.627 176.300 0.006 0.000 1.139 262 R CA 2.151 58.246 56.100 -0.009 0.000 0.952 262 R CB -0.436 29.860 30.300 -0.008 0.000 0.854 262 R HN 0.670 nan 8.270 nan 0.000 0.436 263 G N 0.582 109.385 108.800 0.006 0.000 2.422 263 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 263 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 263 G C 0.885 175.811 174.900 0.043 0.000 1.146 263 G CA 1.056 46.170 45.100 0.023 0.000 0.769 263 G HN 0.287 nan 8.290 nan 0.000 0.547 264 D N 0.420 120.841 120.400 0.036 0.000 2.149 264 D HA -0.021 4.619 4.640 0.000 0.000 0.201 264 D C 2.594 178.945 176.300 0.085 0.000 0.972 264 D CA 0.411 54.455 54.000 0.073 0.000 0.835 264 D CB 0.044 40.860 40.800 0.028 0.000 0.966 264 D HN 0.281 nan 8.370 nan 0.000 0.476 265 L N 0.976 122.228 121.223 0.050 0.000 2.141 265 L HA -0.055 4.285 4.340 0.000 0.000 0.209 265 L C 2.577 179.483 176.870 0.060 0.000 1.094 265 L CA 1.075 55.948 54.840 0.055 0.000 0.763 265 L CB -0.442 41.635 42.059 0.030 0.000 0.908 265 L HN 0.058 nan 8.230 nan 0.000 0.437 266 G N -0.882 107.949 108.800 0.052 0.000 2.559 266 G HA2 -0.107 3.853 3.960 0.000 0.000 0.216 266 G HA3 -0.107 3.853 3.960 0.000 0.000 0.216 266 G C 1.536 176.479 174.900 0.071 0.000 1.126 266 G CA 0.445 45.575 45.100 0.050 0.000 0.778 266 G HN 0.190 nan 8.290 nan 0.000 0.543 267 V N 1.329 121.302 119.914 0.098 0.000 2.343 267 V HA -0.124 3.996 4.120 0.000 0.000 0.247 267 V C 2.286 178.453 176.094 0.121 0.000 1.051 267 V CA 2.325 64.714 62.300 0.149 0.000 1.036 267 V CB -0.298 31.628 31.823 0.173 0.000 0.654 267 V HN 0.795 nan 8.190 nan 0.000 0.451 268 E N -1.019 119.226 120.200 0.074 0.000 2.693 268 E HA 0.405 4.755 4.350 0.000 0.000 0.214 268 E C -0.099 176.517 176.600 0.026 0.000 0.990 268 E CA -0.069 56.350 56.400 0.032 0.000 1.047 268 E CB 0.349 30.062 29.700 0.023 0.000 1.039 268 E HN 0.521 nan 8.360 nan 0.000 0.475 269 I N 1.326 121.919 120.570 0.039 0.000 2.607 269 I HA 0.339 4.509 4.170 0.000 0.000 0.290 269 I C -2.573 173.559 176.117 0.026 0.000 1.129 269 I CA -2.893 58.424 61.300 0.028 0.000 1.042 269 I CB 2.372 40.396 38.000 0.040 0.000 1.242 269 I HN -0.159 nan 8.210 nan 0.000 0.421 270 P HA -0.012 nan 4.420 nan 0.000 0.265 270 P C 0.523 177.832 177.300 0.015 0.000 1.187 270 P CA 0.205 63.314 63.100 0.014 0.000 0.766 270 P CB 0.819 32.525 31.700 0.010 0.000 0.820 271 A N 4.238 127.066 122.820 0.013 0.000 1.892 271 A HA -0.247 4.073 4.320 0.000 0.000 0.218 271 A C 1.890 179.480 177.584 0.011 0.000 1.188 271 A CA 1.903 53.948 52.037 0.012 0.000 0.631 271 A CB -1.086 17.919 19.000 0.009 0.000 0.822 271 A HN 0.702 nan 8.150 nan 0.000 0.447 272 E N 0.356 120.562 120.200 0.010 0.000 2.204 272 E HA -0.221 4.129 4.350 0.000 0.000 0.195 272 E C 1.533 178.139 176.600 0.010 0.000 0.990 272 E CA 1.452 57.857 56.400 0.009 0.000 0.821 272 E CB -0.389 29.316 29.700 0.008 0.000 0.750 272 E HN 0.651 nan 8.360 nan 0.000 0.477 273 K N 0.698 121.104 120.400 0.011 0.000 2.186 273 K HA 0.042 4.362 4.320 0.000 0.000 0.202 273 K C 2.328 178.937 176.600 0.014 0.000 1.052 273 K CA 0.845 57.139 56.287 0.012 0.000 0.965 273 K CB 0.079 32.587 32.500 0.013 0.000 0.746 273 K HN 0.021 nan 8.250 nan 0.000 0.457 274 V N 1.451 121.374 119.914 0.015 0.000 2.407 274 V HA -0.200 3.920 4.120 0.000 0.000 0.248 274 V C 2.377 178.478 176.094 0.011 0.000 1.055 274 V CA 1.300 63.609 62.300 0.015 0.000 1.049 274 V CB -0.367 31.465 31.823 0.016 0.000 0.662 274 V HN 0.014 nan 8.190 nan 0.000 0.455 275 V N -0.158 119.763 119.914 0.012 0.000 2.295 275 V HA -0.233 3.887 4.120 0.000 0.000 0.246 275 V C 2.420 178.522 176.094 0.013 0.000 1.049 275 V CA 2.095 64.403 62.300 0.013 0.000 1.024 275 V CB -0.468 31.364 31.823 0.015 0.000 0.648 275 V HN 0.423 nan 8.190 nan 0.000 0.447 276 V N 0.227 120.148 119.914 0.011 0.000 2.427 276 V HA -0.211 3.909 4.120 0.000 0.000 0.248 276 V C 2.663 178.762 176.094 0.008 0.000 1.051 276 V CA 1.789 64.094 62.300 0.009 0.000 1.048 276 V CB -1.114 30.713 31.823 0.007 0.000 0.666 276 V HN 0.554 nan 8.190 nan 0.000 0.456 277 A N -0.650 122.175 122.820 0.009 0.000 1.933 277 A HA -0.301 4.019 4.320 0.000 0.000 0.218 277 A C 2.266 179.852 177.584 0.004 0.000 1.175 277 A CA 2.029 54.071 52.037 0.007 0.000 0.628 277 A CB -0.531 18.476 19.000 0.011 0.000 0.814 277 A HN 0.590 nan 8.150 nan 0.000 0.444 278 Q N -0.068 119.735 119.800 0.005 0.000 2.096 278 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 278 Q C 1.930 177.935 176.000 0.009 0.000 0.982 278 Q CA 2.004 57.809 55.803 0.003 0.000 0.850 278 Q CB -0.138 28.604 28.738 0.006 0.000 0.901 278 Q HN 0.708 nan 8.270 nan 0.000 0.422 279 K N 0.049 120.458 120.400 0.014 0.000 2.057 279 K HA -0.120 4.200 4.320 0.000 0.000 0.207 279 K C 2.118 178.723 176.600 0.007 0.000 1.049 279 K CA 1.487 57.785 56.287 0.017 0.000 0.931 279 K CB -0.123 32.385 32.500 0.013 0.000 0.714 279 K HN 0.281 nan 8.250 nan 0.000 0.440 280 I N 1.308 121.878 120.570 0.001 0.000 2.142 280 I HA -0.283 3.887 4.170 0.000 0.000 0.240 280 I C 2.246 178.360 176.117 -0.006 0.000 1.078 280 I CA 1.247 62.544 61.300 -0.005 0.000 1.343 280 I CB -0.370 37.627 38.000 -0.005 0.000 1.046 280 I HN 0.108 nan 8.210 nan 0.000 0.405 281 L N 0.404 121.624 121.223 -0.006 0.000 2.083 281 L HA -0.208 4.132 4.340 0.000 0.000 0.209 281 L C 2.560 179.425 176.870 -0.007 0.000 1.083 281 L CA 1.540 56.373 54.840 -0.011 0.000 0.752 281 L CB -0.605 41.443 42.059 -0.018 0.000 0.899 281 L HN 0.274 nan 8.230 nan 0.000 0.433 282 I N -0.554 120.018 120.570 0.003 0.000 2.252 282 I HA -0.236 3.934 4.170 0.000 0.000 0.245 282 I C 2.633 178.770 176.117 0.033 0.000 1.102 282 I CA 1.080 62.392 61.300 0.019 0.000 1.385 282 I CB -0.191 37.831 38.000 0.037 0.000 1.064 282 I HN 0.161 nan 8.210 nan 0.000 0.414 283 S N 0.568 116.282 115.700 0.023 0.000 2.382 283 S HA -0.163 4.307 4.470 0.000 0.000 0.228 283 S C 1.944 176.542 174.600 -0.004 0.000 1.027 283 S CA 1.215 59.420 58.200 0.009 0.000 0.991 283 S CB -0.160 63.025 63.200 -0.025 0.000 0.823 283 S HN 0.360 nan 8.310 nan 0.000 0.469 284 K N 0.267 120.661 120.400 -0.010 0.000 2.097 284 K HA -0.034 4.286 4.320 0.000 0.000 0.206 284 K C 2.277 178.869 176.600 -0.014 0.000 1.049 284 K CA 1.224 57.502 56.287 -0.016 0.000 0.933 284 K CB -0.309 32.181 32.500 -0.017 0.000 0.717 284 K HN 0.332 nan 8.250 nan 0.000 0.442 285 C N 0.902 120.197 119.300 -0.008 0.000 2.457 285 C HA -0.039 4.421 4.460 0.000 0.000 0.278 285 C C 2.185 177.173 174.990 -0.004 0.000 1.309 285 C CA 0.611 59.623 59.018 -0.010 0.000 1.735 285 C CB -1.173 26.560 27.740 -0.012 0.000 1.992 285 C HN 0.534 nan 8.230 nan 0.000 0.493 286 N N 0.630 119.341 118.700 0.019 0.000 2.069 286 N HA -0.145 4.595 4.740 0.000 0.000 0.191 286 N C 1.561 177.066 175.510 -0.007 0.000 1.031 286 N CA 1.447 54.522 53.050 0.041 0.000 0.852 286 N CB -0.138 38.430 38.487 0.136 0.000 1.018 286 N HN 0.293 nan 8.380 nan 0.000 0.423 287 V N 1.304 121.205 119.914 -0.023 0.000 2.407 287 V HA -0.185 3.935 4.120 0.000 0.000 0.248 287 V C 2.282 178.339 176.094 -0.061 0.000 1.055 287 V CA 1.821 64.087 62.300 -0.057 0.000 1.049 287 V CB -0.805 30.988 31.823 -0.051 0.000 0.662 287 V HN 0.358 nan 8.190 nan 0.000 0.455 288 A N -0.444 122.352 122.820 -0.040 0.000 2.066 288 A HA 0.265 4.585 4.320 0.000 0.000 0.218 288 A C 2.045 179.608 177.584 -0.035 0.000 1.157 288 A CA 1.315 53.332 52.037 -0.033 0.000 0.670 288 A CB -0.616 18.370 19.000 -0.023 0.000 0.804 288 A HN 1.346 nan 8.150 nan 0.000 0.453 289 G N -1.087 107.688 108.800 -0.042 0.000 2.149 289 G HA2 -0.216 3.744 3.960 0.000 0.000 0.235 289 G HA3 -0.216 3.744 3.960 0.000 0.000 0.235 289 G C -0.071 174.819 174.900 -0.016 0.000 1.018 289 G CA 0.465 45.543 45.100 -0.038 0.000 0.728 289 G HN 0.599 nan 8.290 nan 0.000 0.508 290 K N 0.872 121.263 120.400 -0.015 0.000 2.324 290 K HA 0.515 4.835 4.320 0.000 0.000 0.253 290 K C -2.429 174.163 176.600 -0.014 0.000 0.932 290 K CA -2.187 54.093 56.287 -0.011 0.000 0.799 290 K CB 2.738 35.231 32.500 -0.012 0.000 1.154 290 K HN 0.004 nan 8.250 nan 0.000 0.425 291 P HA -0.063 nan 4.420 nan 0.000 0.265 291 P C -0.824 176.453 177.300 -0.038 0.000 1.187 291 P CA -0.176 62.912 63.100 -0.020 0.000 0.766 291 P CB 0.811 32.504 31.700 -0.011 0.000 0.820 292 V N 4.708 124.595 119.914 -0.044 0.000 2.638 292 V HA 0.461 4.581 4.120 0.000 0.000 0.306 292 V C -0.596 175.452 176.094 -0.076 0.000 1.052 292 V CA -0.980 61.283 62.300 -0.061 0.000 0.885 292 V CB 1.524 33.324 31.823 -0.038 0.000 0.999 292 V HN 0.304 nan 8.190 nan 0.000 0.424 293 I N 6.423 126.923 120.570 -0.118 0.000 2.354 293 I HA 0.402 4.572 4.170 0.000 0.000 0.292 293 I C -0.008 176.042 176.117 -0.111 0.000 0.989 293 I CA -0.389 60.833 61.300 -0.130 0.000 1.188 293 I CB 1.528 39.390 38.000 -0.229 0.000 1.342 293 I HN 0.634 nan 8.210 nan 0.000 0.457 294 C N 5.894 125.147 119.300 -0.078 0.000 2.373 294 C HA 0.632 5.092 4.460 0.000 0.000 0.354 294 C C 1.349 176.298 174.990 -0.068 0.000 1.249 294 C CA -0.125 58.856 59.018 -0.062 0.000 1.784 294 C CB -0.319 27.395 27.740 -0.043 0.000 2.408 294 C HN 0.969 nan 8.230 nan 0.000 0.542 295 A N 4.259 127.035 122.820 -0.073 0.000 2.013 295 A HA 0.319 4.639 4.320 0.000 0.000 0.204 295 A C 1.036 178.597 177.584 -0.038 0.000 1.262 295 A CA 0.910 52.906 52.037 -0.069 0.000 0.800 295 A CB -0.409 18.525 19.000 -0.110 0.000 0.909 295 A HN 0.880 nan 8.150 nan 0.000 0.472 296 T N -2.897 111.639 114.554 -0.031 0.000 2.950 296 T HA 0.493 4.843 4.350 0.000 0.000 0.288 296 T C -0.309 174.385 174.700 -0.009 0.000 1.035 296 T CA -0.275 61.817 62.100 -0.014 0.000 1.028 296 T CB 1.094 69.957 68.868 -0.008 0.000 1.109 296 T HN 0.396 nan 8.240 nan 0.000 0.514 297 Q N 0.478 120.277 119.800 -0.001 0.000 2.443 297 Q HA -0.134 4.206 4.340 0.000 0.000 0.337 297 Q C -0.639 175.350 176.000 -0.018 0.000 1.401 297 Q CA 0.389 56.190 55.803 -0.004 0.000 0.943 297 Q CB -1.394 27.345 28.738 0.001 0.000 1.177 297 Q HN 0.617 nan 8.270 nan 0.000 0.394 298 M N 0.846 120.432 119.600 -0.023 0.000 2.180 298 M HA 0.259 4.739 4.480 0.000 0.000 0.350 298 M C 0.744 177.012 176.300 -0.054 0.000 1.125 298 M CA -0.404 54.874 55.300 -0.036 0.000 1.031 298 M CB 1.189 33.771 32.600 -0.029 0.000 1.623 298 M HN 0.458 nan 8.290 nan 0.000 0.451 299 L N 1.897 123.071 121.223 -0.081 0.000 3.781 299 L HA -0.313 4.027 4.340 0.000 0.000 0.426 299 L C 1.454 178.247 176.870 -0.127 0.000 1.197 299 L CA 0.281 55.045 54.840 -0.126 0.000 0.907 299 L CB -1.475 40.503 42.059 -0.135 0.000 1.812 299 L HN 0.798 nan 8.230 nan 0.000 0.956 300 E N 0.943 121.084 120.200 -0.098 0.000 2.086 300 E HA -0.325 4.025 4.350 0.000 0.000 0.205 300 E C 1.993 178.471 176.600 -0.203 0.000 1.027 300 E CA 2.200 58.544 56.400 -0.093 0.000 0.830 300 E CB 0.022 29.699 29.700 -0.038 0.000 0.751 300 E HN 0.785 nan 8.360 nan 0.000 0.456 301 S N -0.153 115.402 115.700 -0.242 0.000 2.469 301 S HA -0.123 4.347 4.470 0.000 0.000 0.238 301 S C 1.735 175.951 174.600 -0.639 0.000 0.998 301 S CA 0.845 58.766 58.200 -0.466 0.000 0.957 301 S CB -0.160 62.913 63.200 -0.211 0.000 0.764 301 S HN 0.254 nan 8.310 nan 0.000 0.514 302 M N 1.639 121.016 119.600 -0.370 0.000 2.633 302 M HA 0.050 4.530 4.480 0.000 0.000 0.226 302 M C 1.117 177.336 176.300 -0.135 0.000 1.137 302 M CA 0.473 55.629 55.300 -0.239 0.000 1.020 302 M CB -0.598 31.906 32.600 -0.161 0.000 1.675 302 M HN 0.422 nan 8.290 nan 0.000 0.500 303 T N -0.478 113.891 114.554 -0.310 0.000 2.942 303 T HA -0.105 4.245 4.350 0.000 0.000 0.265 303 T C 1.119 175.840 174.700 0.035 0.000 1.062 303 T CA 1.204 63.243 62.100 -0.101 0.000 1.139 303 T CB -0.093 68.755 68.868 -0.035 0.000 0.883 303 T HN 0.613 nan 8.240 nan 0.000 0.468 304 Y N -0.232 120.155 120.300 0.145 0.000 2.452 304 Y HA 0.498 5.048 4.550 0.000 0.000 0.262 304 Y C 0.309 176.393 175.900 0.306 0.000 1.089 304 Y CA -1.439 56.760 58.100 0.165 0.000 1.262 304 Y CB -0.486 38.022 38.460 0.080 0.000 1.236 304 Y HN -0.014 nan 8.280 nan 0.000 0.512 305 N N 4.072 122.854 118.700 0.137 0.000 2.443 305 N HA 0.224 4.964 4.740 0.000 0.000 0.295 305 N C -2.191 173.175 175.510 -0.240 0.000 1.076 305 N CA -1.988 51.108 53.050 0.077 0.000 0.919 305 N CB 1.497 39.985 38.487 0.001 0.000 1.176 305 N HN -0.075 nan 8.380 nan 0.000 0.487 306 P HA -0.061 nan 4.420 nan 0.000 0.229 306 P C -0.503 176.560 177.300 -0.396 0.000 1.160 306 P CA 1.036 63.593 63.100 -0.904 0.000 0.777 306 P CB 0.588 31.910 31.700 -0.631 0.000 0.814 307 R N 0.429 120.785 120.500 -0.240 0.000 2.628 307 R HA 0.474 4.814 4.340 0.000 0.000 0.288 307 R C -2.533 173.643 176.300 -0.207 0.000 0.980 307 R CA -2.146 53.858 56.100 -0.160 0.000 0.891 307 R CB 2.088 32.346 30.300 -0.069 0.000 1.188 307 R HN 0.028 nan 8.270 nan 0.000 0.450 308 P HA 0.102 nan 4.420 nan 0.000 0.279 308 P C -0.399 176.781 177.300 -0.200 0.000 1.276 308 P CA -0.379 62.538 63.100 -0.305 0.000 0.801 308 P CB 0.842 32.251 31.700 -0.486 0.000 1.127 309 T N -2.473 111.992 114.554 -0.148 0.000 2.847 309 T HA 0.213 4.564 4.350 0.000 0.000 0.279 309 T C 1.357 176.010 174.700 -0.078 0.000 0.984 309 T CA -0.644 61.406 62.100 -0.085 0.000 0.988 309 T CB 0.766 69.603 68.868 -0.052 0.000 1.040 309 T HN 0.268 nan 8.240 nan 0.000 0.528 310 R N 0.530 121.007 120.500 -0.038 0.000 2.096 310 R HA -0.048 4.292 4.340 0.000 0.000 0.235 310 R C 2.341 178.631 176.300 -0.016 0.000 1.127 310 R CA 1.771 57.860 56.100 -0.017 0.000 0.968 310 R CB -1.410 28.891 30.300 0.001 0.000 0.861 310 R HN 0.860 nan 8.270 nan 0.000 0.440 311 A N 0.719 123.527 122.820 -0.019 0.000 1.929 311 A HA -0.108 4.212 4.320 0.000 0.000 0.216 311 A C 1.979 179.548 177.584 -0.026 0.000 1.176 311 A CA 1.211 53.240 52.037 -0.013 0.000 0.628 311 A CB -0.257 18.737 19.000 -0.009 0.000 0.816 311 A HN 0.453 nan 8.150 nan 0.000 0.444 312 E N -0.318 119.850 120.200 -0.054 0.000 2.106 312 E HA -0.100 4.250 4.350 0.000 0.000 0.192 312 E C 1.940 178.492 176.600 -0.080 0.000 0.984 312 E CA 1.134 57.488 56.400 -0.076 0.000 0.806 312 E CB -0.204 29.427 29.700 -0.116 0.000 0.750 312 E HN 0.397 nan 8.360 nan 0.000 0.458 313 V N 1.491 121.354 119.914 -0.085 0.000 2.295 313 V HA -0.279 3.841 4.120 0.000 0.000 0.246 313 V C 2.556 178.646 176.094 -0.007 0.000 1.049 313 V CA 2.089 64.358 62.300 -0.051 0.000 1.024 313 V CB -0.631 31.183 31.823 -0.015 0.000 0.648 313 V HN 0.377 nan 8.190 nan 0.000 0.447 314 S N 0.119 115.825 115.700 0.010 0.000 2.402 314 S HA -0.257 4.213 4.470 0.000 0.000 0.229 314 S C 1.765 176.384 174.600 0.031 0.000 1.021 314 S CA 1.671 59.896 58.200 0.041 0.000 0.974 314 S CB -0.565 62.667 63.200 0.053 0.000 0.800 314 S HN 0.634 nan 8.310 nan 0.000 0.484 315 D N 1.340 121.744 120.400 0.006 0.000 2.117 315 D HA -0.090 4.550 4.640 0.000 0.000 0.197 315 D C 1.792 178.082 176.300 -0.018 0.000 0.987 315 D CA 1.323 55.324 54.000 0.000 0.000 0.829 315 D CB -0.327 40.465 40.800 -0.013 0.000 0.961 315 D HN 0.305 nan 8.370 nan 0.000 0.460 316 V N 0.547 120.439 119.914 -0.037 0.000 2.358 316 V HA -0.155 3.965 4.120 0.000 0.000 0.246 316 V C 2.549 178.581 176.094 -0.103 0.000 1.047 316 V CA 1.653 63.919 62.300 -0.058 0.000 1.035 316 V CB -0.853 30.939 31.823 -0.051 0.000 0.658 316 V HN 0.339 nan 8.190 nan 0.000 0.452 317 A N 0.473 123.226 122.820 -0.111 0.000 1.877 317 A HA -0.223 4.097 4.320 0.000 0.000 0.216 317 A C 2.048 179.416 177.584 -0.359 0.000 1.186 317 A CA 1.967 53.840 52.037 -0.272 0.000 0.620 317 A CB -0.665 18.256 19.000 -0.131 0.000 0.822 317 A HN 0.594 nan 8.150 nan 0.000 0.443 318 N N 0.318 119.006 118.700 -0.021 0.000 2.381 318 N HA -0.070 4.670 4.740 0.000 0.000 0.182 318 N C 1.797 177.350 175.510 0.072 0.000 1.025 318 N CA 1.185 54.330 53.050 0.158 0.000 0.888 318 N CB -0.352 38.248 38.487 0.187 0.000 0.965 318 N HN 0.506 nan 8.380 nan 0.000 0.438 319 A N 0.710 123.521 122.820 -0.016 0.000 1.930 319 A HA -0.050 4.270 4.320 0.000 0.000 0.217 319 A C 2.472 180.038 177.584 -0.030 0.000 1.175 319 A CA 1.025 53.053 52.037 -0.014 0.000 0.627 319 A CB -0.495 18.482 19.000 -0.038 0.000 0.815 319 A HN 0.095 nan 8.150 nan 0.000 0.443 320 V N -1.204 118.632 119.914 -0.130 0.000 2.379 320 V HA -0.166 3.954 4.120 0.000 0.000 0.245 320 V C 2.252 178.315 176.094 -0.052 0.000 1.044 320 V CA 1.623 63.822 62.300 -0.167 0.000 1.036 320 V CB -0.993 30.635 31.823 -0.325 0.000 0.664 320 V HN 0.517 nan 8.190 nan 0.000 0.453 321 F N 1.096 121.085 119.950 0.065 0.000 2.216 321 F HA -0.107 4.420 4.527 0.000 0.000 0.300 321 F C 2.196 178.093 175.800 0.162 0.000 1.085 321 F CA 1.120 59.187 58.000 0.111 0.000 1.326 321 F CB -1.285 37.765 39.000 0.083 0.000 1.027 321 F HN 0.256 nan 8.300 nan 0.000 0.497 322 N N -0.861 118.007 118.700 0.281 0.000 2.223 322 N HA -0.021 4.719 4.740 0.000 0.000 0.185 322 N C 1.488 177.161 175.510 0.271 0.000 1.016 322 N CA 0.940 54.116 53.050 0.209 0.000 0.863 322 N CB -0.169 38.390 38.487 0.120 0.000 0.983 322 N HN 0.380 nan 8.380 nan 0.000 0.429 323 G N -0.340 108.606 108.800 0.245 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 -0.010 174.929 174.900 0.064 0.000 1.019 323 G CA -0.125 45.112 45.100 0.229 0.000 0.699 323 G HN 0.470 nan 8.290 nan 0.000 0.495 324 A N 0.094 122.931 122.820 0.028 0.000 2.531 324 A HA 0.516 4.836 4.320 0.000 0.000 0.236 324 A C 1.038 178.597 177.584 -0.042 0.000 1.062 324 A CA 1.336 53.366 52.037 -0.013 0.000 0.760 324 A CB 0.204 19.188 19.000 -0.026 0.000 0.995 324 A HN 0.289 nan 8.150 nan 0.000 0.501 325 D N -0.039 120.336 120.400 -0.042 0.000 2.120 325 D HA 0.059 4.699 4.640 0.000 0.000 0.202 325 D C 0.152 176.423 176.300 -0.048 0.000 0.972 325 D CA 1.434 55.406 54.000 -0.047 0.000 0.837 325 D CB 0.097 40.876 40.800 -0.035 0.000 0.989 325 D HN 0.611 nan 8.370 nan 0.000 0.469 326 C N -0.116 119.156 119.300 -0.047 0.000 2.779 326 C HA 0.763 5.223 4.460 0.000 0.000 0.314 326 C C -0.429 174.533 174.990 -0.047 0.000 1.231 326 C CA -1.178 57.815 59.018 -0.041 0.000 1.652 326 C CB 1.587 29.311 27.740 -0.027 0.000 2.198 326 C HN 0.110 nan 8.230 nan 0.000 0.483 327 V N -0.010 119.881 119.914 -0.038 0.000 2.735 327 V HA 0.757 4.877 4.120 0.000 0.000 0.310 327 V C -0.696 175.387 176.094 -0.018 0.000 1.061 327 V CA -0.573 61.705 62.300 -0.037 0.000 0.913 327 V CB 1.672 33.471 31.823 -0.041 0.000 1.005 327 V HN 1.007 nan 8.190 nan 0.000 0.428 328 M N 3.868 123.458 119.600 -0.017 0.000 2.602 328 M HA 0.712 5.192 4.480 0.000 0.000 0.312 328 M C -2.063 174.244 176.300 0.013 0.000 1.181 328 M CA -0.843 54.462 55.300 0.007 0.000 0.910 328 M CB 2.369 34.972 32.600 0.005 0.000 1.723 328 M HN 0.748 nan 8.290 nan 0.000 0.459 329 L N 2.033 123.275 121.223 0.032 0.000 2.362 329 L HA 0.466 4.806 4.340 0.000 0.000 0.275 329 L C -0.107 176.794 176.870 0.051 0.000 0.998 329 L CA -0.276 54.583 54.840 0.032 0.000 0.820 329 L CB 2.217 44.295 42.059 0.031 0.000 1.270 329 L HN 0.810 nan 8.230 nan 0.000 0.415 330 S N 1.292 117.021 115.700 0.048 0.000 2.910 330 S HA 0.123 4.593 4.470 0.000 0.000 0.167 330 S C 1.593 176.234 174.600 0.068 0.000 0.681 330 S CA 0.492 58.732 58.200 0.067 0.000 0.828 330 S CB -0.140 63.098 63.200 0.064 0.000 0.739 330 S HN 0.867 nan 8.310 nan 0.000 0.611 331 G N 1.189 110.026 108.800 0.061 0.000 2.471 331 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 331 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 331 G C 1.038 175.967 174.900 0.049 0.000 1.125 331 G CA 0.783 45.920 45.100 0.062 0.000 0.775 331 G HN 0.442 nan 8.290 nan 0.000 0.548 332 E N 0.316 120.536 120.200 0.033 0.000 2.118 332 E HA -0.094 4.256 4.350 0.000 0.000 0.195 332 E C 2.771 179.395 176.600 0.041 0.000 0.992 332 E CA 1.787 58.201 56.400 0.023 0.000 0.804 332 E CB -0.272 29.430 29.700 0.004 0.000 0.741 332 E HN 0.597 nan 8.360 nan 0.000 0.458 333 T N -3.025 111.558 114.554 0.049 0.000 3.023 333 T HA 0.370 4.720 4.350 0.000 0.000 0.249 333 T C 1.976 176.712 174.700 0.060 0.000 1.050 333 T CA 0.287 62.420 62.100 0.054 0.000 1.088 333 T CB 0.071 68.972 68.868 0.056 0.000 0.946 333 T HN 0.123 nan 8.240 nan 0.000 0.480 334 A N 3.191 126.054 122.820 0.070 0.000 1.872 334 A HA 0.088 4.408 4.320 0.000 0.000 0.214 334 A C 2.068 179.694 177.584 0.070 0.000 1.187 334 A CA 1.475 53.563 52.037 0.085 0.000 0.614 334 A CB -0.340 18.721 19.000 0.102 0.000 0.826 334 A HN 0.697 nan 8.150 nan 0.000 0.442 335 K N -1.049 119.385 120.400 0.056 0.000 2.619 335 K HA 0.341 4.661 4.320 0.000 0.000 0.201 335 K C 0.482 177.103 176.600 0.035 0.000 1.090 335 K CA 0.166 56.478 56.287 0.041 0.000 1.063 335 K CB 0.099 32.621 32.500 0.038 0.000 0.810 335 K HN 0.253 nan 8.250 nan 0.000 0.506 336 G N 1.206 110.025 108.800 0.032 0.000 2.599 336 G HA2 0.060 4.020 3.960 0.000 0.000 0.264 336 G HA3 0.060 4.020 3.960 0.000 0.000 0.264 336 G C -0.072 174.807 174.900 -0.035 0.000 1.200 336 G CA -0.606 44.508 45.100 0.023 0.000 0.896 336 G HN 0.227 nan 8.290 nan 0.000 0.536 337 K N -0.934 119.406 120.400 -0.100 0.000 2.356 337 K HA 0.127 4.447 4.320 0.000 0.000 0.195 337 K C -0.391 175.844 176.600 -0.609 0.000 1.037 337 K CA 0.356 56.429 56.287 -0.357 0.000 1.014 337 K CB 0.122 32.346 32.500 -0.460 0.000 0.815 337 K HN 0.506 nan 8.250 nan 0.000 0.507 338 Y N -0.415 119.894 120.300 0.016 0.000 2.470 338 Y HA 0.280 4.830 4.550 0.000 0.000 0.352 338 Y C -2.274 173.635 175.900 0.016 0.000 0.967 338 Y CA -2.352 55.757 58.100 0.016 0.000 1.121 338 Y CB 1.193 39.659 38.460 0.011 0.000 1.149 338 Y HN 0.060 nan 8.280 nan 0.000 0.641 339 P HA -0.202 nan 4.420 nan 0.000 0.214 339 P C 1.203 178.554 177.300 0.084 0.000 1.169 339 P CA 1.810 64.955 63.100 0.075 0.000 0.908 339 P CB 0.458 32.186 31.700 0.047 0.000 0.791 340 N N -0.700 118.052 118.700 0.086 0.000 2.142 340 N HA -0.127 4.613 4.740 0.000 0.000 0.186 340 N C 1.601 177.164 175.510 0.088 0.000 1.023 340 N CA 1.185 54.281 53.050 0.076 0.000 0.852 340 N CB -0.653 37.873 38.487 0.065 0.000 0.998 340 N HN 0.218 nan 8.380 nan 0.000 0.424 341 E N 0.477 120.750 120.200 0.121 0.000 2.110 341 E HA -0.059 4.291 4.350 0.000 0.000 0.193 341 E C 2.113 178.788 176.600 0.125 0.000 0.988 341 E CA 0.440 56.909 56.400 0.115 0.000 0.804 341 E CB -0.233 29.535 29.700 0.113 0.000 0.745 341 E HN 0.117 nan 8.360 nan 0.000 0.458 342 V N 0.113 120.094 119.914 0.111 0.000 2.307 342 V HA -0.211 3.909 4.120 0.000 0.000 0.245 342 V C 2.226 178.373 176.094 0.088 0.000 1.045 342 V CA 1.336 63.685 62.300 0.081 0.000 1.024 342 V CB -0.607 31.244 31.823 0.047 0.000 0.651 342 V HN 0.124 nan 8.190 nan 0.000 0.449 343 V N -0.151 119.807 119.914 0.073 0.000 2.343 343 V HA -0.328 3.792 4.120 0.000 0.000 0.247 343 V C 2.505 178.636 176.094 0.061 0.000 1.051 343 V CA 2.118 64.453 62.300 0.058 0.000 1.036 343 V CB -0.869 30.983 31.823 0.047 0.000 0.654 343 V HN 0.556 nan 8.190 nan 0.000 0.451 344 Q N -1.305 118.534 119.800 0.065 0.000 2.050 344 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 344 Q C 2.264 178.293 176.000 0.049 0.000 0.980 344 Q CA 2.189 58.015 55.803 0.039 0.000 0.840 344 Q CB -0.317 28.435 28.738 0.023 0.000 0.898 344 Q HN 0.703 nan 8.270 nan 0.000 0.424 345 Y N 0.701 120.989 120.300 -0.021 0.000 2.181 345 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 345 Y C 2.235 178.114 175.900 -0.035 0.000 1.146 345 Y CA 1.529 59.611 58.100 -0.031 0.000 1.164 345 Y CB -0.175 38.261 38.460 -0.040 0.000 0.982 345 Y HN 0.093 nan 8.280 nan 0.000 0.515 346 M N -0.750 118.970 119.600 0.199 0.000 2.117 346 M HA -0.180 4.300 4.480 0.000 0.000 0.262 346 M C 2.274 178.602 176.300 0.046 0.000 1.065 346 M CA 2.072 57.430 55.300 0.096 0.000 1.114 346 M CB -0.240 32.385 32.600 0.042 0.000 1.361 346 M HN 0.254 nan 8.290 nan 0.000 0.408 347 A N 0.273 123.110 122.820 0.027 0.000 1.902 347 A HA -0.220 4.100 4.320 0.000 0.000 0.217 347 A C 2.186 179.754 177.584 -0.026 0.000 1.181 347 A CA 1.954 53.984 52.037 -0.011 0.000 0.623 347 A CB -0.818 18.175 19.000 -0.011 0.000 0.818 347 A HN 0.617 nan 8.150 nan 0.000 0.443 348 R N -0.336 120.149 120.500 -0.026 0.000 2.081 348 R HA -0.088 4.252 4.340 0.000 0.000 0.235 348 R C 1.899 178.178 176.300 -0.035 0.000 1.131 348 R CA 1.736 57.799 56.100 -0.062 0.000 0.960 348 R CB -0.369 29.836 30.300 -0.159 0.000 0.856 348 R HN 0.597 nan 8.270 nan 0.000 0.436 349 I N -0.292 120.289 120.570 0.018 0.000 2.315 349 I HA -0.309 3.861 4.170 0.000 0.000 0.248 349 I C 2.337 178.419 176.117 -0.059 0.000 1.117 349 I CA 0.755 62.066 61.300 0.017 0.000 1.404 349 I CB -0.234 37.805 38.000 0.065 0.000 1.071 349 I HN 0.305 nan 8.210 nan 0.000 0.419 350 C N 0.406 119.665 119.300 -0.069 0.000 2.440 350 C HA -0.112 4.348 4.460 0.000 0.000 0.278 350 C C 2.736 177.659 174.990 -0.111 0.000 1.295 350 C CA 0.427 59.376 59.018 -0.115 0.000 1.738 350 C CB -0.834 26.845 27.740 -0.101 0.000 1.987 350 C HN 0.488 nan 8.230 nan 0.000 0.492 351 L N 0.893 122.067 121.223 -0.080 0.000 2.027 351 L HA -0.139 4.201 4.340 0.000 0.000 0.206 351 L C 2.738 179.588 176.870 -0.033 0.000 1.074 351 L CA 1.970 56.772 54.840 -0.064 0.000 0.745 351 L CB -0.531 41.500 42.059 -0.047 0.000 0.898 351 L HN 0.315 nan 8.230 nan 0.000 0.433 352 E N 0.250 120.433 120.200 -0.028 0.000 2.072 352 E HA -0.192 4.158 4.350 0.000 0.000 0.191 352 E C 1.981 178.595 176.600 0.023 0.000 0.985 352 E CA 1.622 58.023 56.400 0.003 0.000 0.801 352 E CB -0.134 29.568 29.700 0.004 0.000 0.750 352 E HN 0.451 nan 8.360 nan 0.000 0.452 353 A N 0.598 123.380 122.820 -0.064 0.000 1.902 353 A HA -0.268 4.052 4.320 0.000 0.000 0.217 353 A C 2.263 179.845 177.584 -0.003 0.000 1.181 353 A CA 1.903 53.828 52.037 -0.186 0.000 0.623 353 A CB -0.799 17.840 19.000 -0.602 0.000 0.818 353 A HN 0.467 nan 8.150 nan 0.000 0.443 354 Q N 0.468 120.249 119.800 -0.031 0.000 2.096 354 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 354 Q C 2.197 178.268 176.000 0.118 0.000 0.982 354 Q CA 2.498 58.319 55.803 0.030 0.000 0.850 354 Q CB -0.276 28.445 28.738 -0.029 0.000 0.901 354 Q HN 0.780 nan 8.270 nan 0.000 0.422 355 S N -0.385 115.381 115.700 0.110 0.000 2.420 355 S HA -0.143 4.327 4.470 0.000 0.000 0.237 355 S C 1.837 176.557 174.600 0.200 0.000 1.023 355 S CA 1.096 59.377 58.200 0.134 0.000 0.991 355 S CB -0.318 62.939 63.200 0.094 0.000 0.792 355 S HN 0.486 nan 8.310 nan 0.000 0.488 356 A N 0.375 123.348 122.820 0.255 0.000 2.147 356 A HA 0.501 4.821 4.320 0.000 0.000 0.211 356 A C 0.908 178.720 177.584 0.380 0.000 1.160 356 A CA -0.315 51.908 52.037 0.311 0.000 0.781 356 A CB -0.244 18.931 19.000 0.293 0.000 0.842 356 A HN 0.549 nan 8.150 nan 0.000 0.475 357 L N 1.400 122.844 121.223 0.368 0.000 2.455 357 L HA 0.080 4.420 4.340 0.000 0.000 0.272 357 L C -0.229 176.701 176.870 0.100 0.000 1.174 357 L CA -0.364 54.655 54.840 0.298 0.000 0.869 357 L CB 0.406 42.627 42.059 0.270 0.000 1.130 357 L HN 0.256 nan 8.230 nan 0.000 0.474 358 N N 3.785 122.471 118.700 -0.024 0.000 2.645 358 N HA 0.064 4.804 4.740 0.000 0.000 0.233 358 N C 0.584 176.168 175.510 0.124 0.000 1.058 358 N CA -0.054 52.843 53.050 -0.254 0.000 0.942 358 N CB 0.645 38.880 38.487 -0.420 0.000 1.210 358 N HN 0.553 nan 8.380 nan 0.000 0.512 359 E N 1.489 121.794 120.200 0.175 0.000 2.418 359 E HA -0.191 4.159 4.350 0.000 0.000 0.197 359 E C 0.354 177.180 176.600 0.376 0.000 1.026 359 E CA 0.472 57.042 56.400 0.282 0.000 0.862 359 E CB 0.058 29.874 29.700 0.195 0.000 0.799 359 E HN 0.645 nan 8.360 nan 0.000 0.518 360 Y N 0.703 121.125 120.300 0.203 0.000 2.314 360 Y HA -0.188 4.362 4.550 0.000 0.000 0.293 360 Y C 2.013 177.975 175.900 0.103 0.000 1.129 360 Y CA 0.766 58.895 58.100 0.050 0.000 1.201 360 Y CB 0.037 38.465 38.460 -0.055 0.000 0.999 360 Y HN -0.171 nan 8.280 nan 0.000 0.541 361 V N -0.372 119.626 119.914 0.140 0.000 2.295 361 V HA -0.324 3.796 4.120 0.000 0.000 0.246 361 V C 2.085 178.147 176.094 -0.054 0.000 1.049 361 V CA 2.130 64.441 62.300 0.017 0.000 1.024 361 V CB -0.925 30.902 31.823 0.006 0.000 0.648 361 V HN 0.313 nan 8.190 nan 0.000 0.447 362 F N -0.657 119.277 119.950 -0.026 0.000 2.102 362 F HA -0.180 4.347 4.527 0.000 0.000 0.298 362 F C 2.192 177.967 175.800 -0.041 0.000 1.105 362 F CA 2.241 60.231 58.000 -0.016 0.000 1.239 362 F CB -0.797 38.229 39.000 0.044 0.000 0.991 362 F HN 0.168 nan 8.300 nan 0.000 0.474 363 F N 1.100 121.060 119.950 0.017 0.000 2.065 363 F HA -0.284 4.243 4.527 0.000 0.000 0.298 363 F C 2.301 177.965 175.800 -0.227 0.000 1.112 363 F CA 2.226 60.161 58.000 -0.107 0.000 1.212 363 F CB -1.092 37.709 39.000 -0.332 0.000 0.975 363 F HN 0.027 nan 8.300 nan 0.000 0.476 364 N N -0.843 117.463 118.700 -0.658 0.000 2.120 364 N HA -0.182 4.558 4.740 0.000 0.000 0.188 364 N C 1.920 177.213 175.510 -0.361 0.000 1.024 364 N CA 1.227 53.909 53.050 -0.613 0.000 0.852 364 N CB -0.090 38.134 38.487 -0.440 0.000 1.003 364 N HN 0.282 nan 8.380 nan 0.000 0.424 365 S N 0.771 116.316 115.700 -0.259 0.000 2.356 365 S HA -0.039 4.431 4.470 0.000 0.000 0.223 365 S C 1.957 176.454 174.600 -0.172 0.000 1.032 365 S CA 0.728 58.812 58.200 -0.194 0.000 1.005 365 S CB -0.129 62.948 63.200 -0.205 0.000 0.867 365 S HN 0.314 nan 8.310 nan 0.000 0.449 366 I N 1.261 121.729 120.570 -0.170 0.000 2.315 366 I HA -0.163 4.007 4.170 0.000 0.000 0.248 366 I C 2.516 178.559 176.117 -0.123 0.000 1.117 366 I CA 1.049 62.256 61.300 -0.155 0.000 1.404 366 I CB -0.231 37.654 38.000 -0.193 0.000 1.071 366 I HN 0.249 nan 8.210 nan 0.000 0.419 367 K N 1.525 121.819 120.400 -0.178 0.000 2.025 367 K HA -0.176 4.144 4.320 0.000 0.000 0.207 367 K C 2.037 178.566 176.600 -0.118 0.000 1.049 367 K CA 1.389 57.588 56.287 -0.147 0.000 0.933 367 K CB 0.059 32.260 32.500 -0.497 0.000 0.714 367 K HN 0.154 nan 8.250 nan 0.000 0.438 368 K N 0.422 120.731 120.400 -0.150 0.000 2.365 368 K HA -0.047 4.273 4.320 0.000 0.000 0.199 368 K C 1.902 178.466 176.600 -0.061 0.000 1.045 368 K CA 0.619 56.846 56.287 -0.099 0.000 0.962 368 K CB 0.098 32.535 32.500 -0.104 0.000 0.759 368 K HN 0.215 nan 8.250 nan 0.000 0.469 369 L N 0.698 121.884 121.223 -0.061 0.000 2.270 369 L HA -0.042 4.298 4.340 0.000 0.000 0.210 369 L C 0.698 177.568 176.870 -0.000 0.000 1.104 369 L CA 0.231 55.049 54.840 -0.036 0.000 0.804 369 L CB 0.025 42.052 42.059 -0.054 0.000 0.937 369 L HN 0.100 nan 8.230 nan 0.000 0.450 370 Q N 0.909 120.714 119.800 0.008 0.000 2.286 370 Q HA -0.069 4.271 4.340 0.000 0.000 0.290 370 Q C -0.129 175.914 176.000 0.071 0.000 1.049 370 Q CA 0.669 56.502 55.803 0.049 0.000 0.923 370 Q CB 0.162 28.941 28.738 0.068 0.000 1.183 370 Q HN 0.254 nan 8.270 nan 0.000 0.383 371 H N 3.427 122.495 119.070 -0.003 0.000 2.610 371 H HA 0.323 4.879 4.556 0.000 0.000 0.336 371 H C -0.637 174.691 175.328 0.000 0.000 1.087 371 H CA -0.232 55.814 56.048 -0.005 0.000 1.405 371 H CB 0.568 30.327 29.762 -0.005 0.000 1.460 371 H HN 0.484 nan 8.280 nan 0.000 0.538 372 I N 6.999 127.217 120.570 -0.586 0.000 2.474 372 I HA 0.223 4.393 4.170 0.000 0.000 0.294 372 I C -1.879 173.876 176.117 -0.604 0.000 1.005 372 I CA -2.089 58.944 61.300 -0.446 0.000 1.113 372 I CB 2.151 40.028 38.000 -0.204 0.000 1.289 372 I HN 0.548 nan 8.210 nan 0.000 0.436 373 P HA 0.203 nan 4.420 nan 0.000 0.271 373 P C -0.978 176.229 177.300 -0.154 0.000 1.216 373 P CA -0.289 62.697 63.100 -0.189 0.000 0.776 373 P CB 0.927 32.569 31.700 -0.098 0.000 0.881 374 M N 0.322 119.871 119.600 -0.083 0.000 2.762 374 M HA 0.533 5.013 4.480 0.000 0.000 0.306 374 M C 0.086 176.383 176.300 -0.004 0.000 1.223 374 M CA -0.837 54.450 55.300 -0.021 0.000 0.896 374 M CB 1.650 34.250 32.600 -0.000 0.000 1.684 374 M HN 0.324 nan 8.290 nan 0.000 0.491 375 S N 0.750 116.461 115.700 0.017 0.000 2.614 375 S HA 0.506 4.976 4.470 0.000 0.000 0.265 375 S C 1.088 175.691 174.600 0.004 0.000 1.303 375 S CA -0.230 57.977 58.200 0.013 0.000 1.000 375 S CB 1.034 64.248 63.200 0.023 0.000 0.935 375 S HN 0.888 nan 8.310 nan 0.000 0.551 376 A N 1.728 124.545 122.820 -0.005 0.000 1.859 376 A HA -0.212 4.108 4.320 0.000 0.000 0.217 376 A C 1.777 179.349 177.584 -0.020 0.000 1.198 376 A CA 2.187 54.213 52.037 -0.019 0.000 0.629 376 A CB -1.661 17.324 19.000 -0.026 0.000 0.830 376 A HN 1.026 nan 8.150 nan 0.000 0.446 377 D N -0.770 119.624 120.400 -0.009 0.000 2.219 377 D HA -0.129 4.511 4.640 0.000 0.000 0.205 377 D C 1.593 177.909 176.300 0.027 0.000 0.970 377 D CA 1.391 55.389 54.000 -0.003 0.000 0.851 377 D CB -0.433 40.370 40.800 0.004 0.000 0.943 377 D HN 0.508 nan 8.370 nan 0.000 0.488 378 E N 0.805 121.033 120.200 0.047 0.000 2.047 378 E HA -0.047 4.304 4.350 0.000 0.000 0.191 378 E C 2.095 178.717 176.600 0.036 0.000 0.987 378 E CA 1.660 58.118 56.400 0.097 0.000 0.799 378 E CB -0.616 29.143 29.700 0.097 0.000 0.752 378 E HN 0.297 nan 8.360 nan 0.000 0.449 379 A N -0.115 122.702 122.820 -0.005 0.000 1.930 379 A HA -0.104 4.216 4.320 0.000 0.000 0.217 379 A C 2.449 179.988 177.584 -0.075 0.000 1.175 379 A CA 1.480 53.490 52.037 -0.045 0.000 0.627 379 A CB -0.576 18.402 19.000 -0.036 0.000 0.815 379 A HN 0.201 nan 8.150 nan 0.000 0.443 380 V N -1.014 118.864 119.914 -0.060 0.000 2.358 380 V HA -0.276 3.844 4.120 0.000 0.000 0.246 380 V C 2.559 178.603 176.094 -0.084 0.000 1.047 380 V CA 1.973 64.232 62.300 -0.069 0.000 1.035 380 V CB -0.925 30.858 31.823 -0.067 0.000 0.658 380 V HN 0.705 nan 8.190 nan 0.000 0.452 381 C N 0.512 119.765 119.300 -0.078 0.000 2.450 381 C HA -0.078 4.382 4.460 0.000 0.000 0.279 381 C C 3.193 178.002 174.990 -0.301 0.000 1.335 381 C CA 1.122 60.091 59.018 -0.082 0.000 1.749 381 C CB -0.992 26.793 27.740 0.076 0.000 1.963 381 C HN 0.766 nan 8.230 nan 0.000 0.501 382 S N 0.657 116.027 115.700 -0.550 0.000 2.357 382 S HA -0.113 4.357 4.470 0.000 0.000 0.221 382 S C 1.787 176.267 174.600 -0.200 0.000 1.031 382 S CA 1.729 59.473 58.200 -0.760 0.000 0.982 382 S CB -0.653 62.103 63.200 -0.740 0.000 0.853 382 S HN 0.530 nan 8.310 nan 0.000 0.458 383 S N 2.361 117.981 115.700 -0.133 0.000 2.382 383 S HA 0.088 4.558 4.470 0.000 0.000 0.228 383 S C 2.304 176.874 174.600 -0.051 0.000 1.027 383 S CA 1.047 59.217 58.200 -0.051 0.000 0.991 383 S CB -0.834 62.335 63.200 -0.052 0.000 0.823 383 S HN 0.775 nan 8.310 nan 0.000 0.469 384 A N 0.983 123.758 122.820 -0.075 0.000 1.902 384 A HA -0.049 4.271 4.320 0.000 0.000 0.217 384 A C 2.281 179.820 177.584 -0.076 0.000 1.181 384 A CA 1.528 53.525 52.037 -0.067 0.000 0.623 384 A CB -0.787 18.180 19.000 -0.056 0.000 0.818 384 A HN 0.363 nan 8.150 nan 0.000 0.443 385 V N 0.936 120.801 119.914 -0.082 0.000 2.667 385 V HA -0.207 3.913 4.120 0.000 0.000 0.252 385 V C 2.325 178.302 176.094 -0.195 0.000 1.065 385 V CA 1.818 64.045 62.300 -0.122 0.000 1.083 385 V CB -1.020 30.786 31.823 -0.028 0.000 0.692 385 V HN 0.743 nan 8.190 nan 0.000 0.468 386 N N 0.321 118.972 118.700 -0.082 0.000 2.106 386 N HA -0.165 4.575 4.740 0.000 0.000 0.188 386 N C 1.960 177.487 175.510 0.028 0.000 1.029 386 N CA 1.654 54.723 53.050 0.032 0.000 0.848 386 N CB 0.056 38.660 38.487 0.194 0.000 1.007 386 N HN 0.419 nan 8.380 nan 0.000 0.423 387 S N 0.323 116.011 115.700 -0.020 0.000 2.383 387 S HA -0.089 4.381 4.470 0.000 0.000 0.229 387 S C 2.093 176.647 174.600 -0.076 0.000 1.030 387 S CA 0.791 58.961 58.200 -0.049 0.000 1.002 387 S CB -0.242 62.911 63.200 -0.078 0.000 0.829 387 S HN 0.189 nan 8.310 nan 0.000 0.467 388 V N 0.382 120.225 119.914 -0.119 0.000 2.295 388 V HA -0.202 3.918 4.120 0.000 0.000 0.246 388 V C 1.913 177.881 176.094 -0.209 0.000 1.049 388 V CA 1.706 63.889 62.300 -0.195 0.000 1.024 388 V CB -0.780 30.862 31.823 -0.302 0.000 0.648 388 V HN 0.484 nan 8.190 nan 0.000 0.447 389 Y N 0.571 120.793 120.300 -0.130 0.000 2.242 389 Y HA -0.153 4.397 4.550 0.000 0.000 0.291 389 Y C 2.549 178.430 175.900 -0.031 0.000 1.137 389 Y CA 1.591 59.652 58.100 -0.065 0.000 1.181 389 Y CB -0.281 38.161 38.460 -0.030 0.000 0.989 389 Y HN 0.337 nan 8.280 nan 0.000 0.527 390 E N -0.704 119.565 120.200 0.114 0.000 2.031 390 E HA -0.180 4.170 4.350 0.000 0.000 0.193 390 E C 2.048 178.662 176.600 0.024 0.000 0.994 390 E CA 1.970 58.406 56.400 0.060 0.000 0.800 390 E CB -0.300 29.418 29.700 0.030 0.000 0.752 390 E HN 0.493 nan 8.360 nan 0.000 0.447 391 T N -1.610 112.935 114.554 -0.015 0.000 3.129 391 T HA 0.091 4.441 4.350 0.000 0.000 0.251 391 T C 0.555 175.300 174.700 0.076 0.000 1.117 391 T CA -0.083 62.017 62.100 -0.000 0.000 1.034 391 T CB -0.014 68.759 68.868 -0.159 0.000 0.968 391 T HN 0.028 nan 8.240 nan 0.000 0.526 392 K N 1.011 121.424 120.400 0.022 0.000 3.148 392 K HA -0.125 4.195 4.320 0.000 0.000 0.267 392 K C 0.311 176.923 176.600 0.020 0.000 0.996 392 K CA 0.162 56.452 56.287 0.005 0.000 0.737 392 K CB -2.152 30.367 32.500 0.033 0.000 1.308 392 K HN 0.745 nan 8.250 nan 0.000 0.470 393 A N 0.964 123.784 122.820 -0.000 0.000 2.425 393 A HA 0.085 4.405 4.320 0.000 0.000 0.242 393 A C 0.975 178.535 177.584 -0.041 0.000 1.077 393 A CA 0.193 52.249 52.037 0.032 0.000 0.781 393 A CB 0.304 19.303 19.000 -0.002 0.000 1.020 393 A HN 0.392 nan 8.150 nan 0.000 0.494 394 K N 0.157 120.546 120.400 -0.020 0.000 2.358 394 K HA 0.436 4.756 4.320 0.000 0.000 0.197 394 K C -0.025 176.516 176.600 -0.099 0.000 1.025 394 K CA 0.788 57.039 56.287 -0.061 0.000 1.104 394 K CB 0.412 32.900 32.500 -0.021 0.000 0.855 394 K HN 0.801 nan 8.250 nan 0.000 0.531 395 A N 0.844 123.618 122.820 -0.077 0.000 2.597 395 A HA 0.637 4.957 4.320 0.000 0.000 0.292 395 A C -1.594 175.958 177.584 -0.054 0.000 1.057 395 A CA -0.780 51.206 52.037 -0.085 0.000 0.674 395 A CB 1.211 20.219 19.000 0.013 0.000 1.278 395 A HN 0.035 nan 8.150 nan 0.000 0.416 396 M N 1.202 120.770 119.600 -0.054 0.000 2.464 396 M HA 0.545 5.025 4.480 0.000 0.000 0.308 396 M C -1.396 174.907 176.300 0.004 0.000 1.127 396 M CA -0.826 54.456 55.300 -0.031 0.000 0.913 396 M CB 2.291 34.861 32.600 -0.049 0.000 1.689 396 M HN 0.422 nan 8.290 nan 0.000 0.445 397 V N 3.498 123.420 119.914 0.013 0.000 2.407 397 V HA 0.485 4.605 4.120 0.000 0.000 0.291 397 V C -0.703 175.400 176.094 0.015 0.000 1.018 397 V CA -0.697 61.617 62.300 0.023 0.000 0.842 397 V CB 1.992 33.833 31.823 0.029 0.000 0.996 397 V HN 0.624 nan 8.190 nan 0.000 0.426 398 V N 6.259 126.183 119.914 0.015 0.000 2.409 398 V HA 0.443 4.563 4.120 0.000 0.000 0.291 398 V C -0.110 175.994 176.094 0.017 0.000 1.020 398 V CA -0.585 61.728 62.300 0.022 0.000 0.848 398 V CB 1.825 33.665 31.823 0.028 0.000 0.990 398 V HN 0.612 nan 8.190 nan 0.000 0.430 399 L N 4.168 125.403 121.223 0.021 0.000 2.268 399 L HA 0.528 4.868 4.340 0.000 0.000 0.289 399 L C 0.255 177.143 176.870 0.030 0.000 1.064 399 L CA 0.361 55.200 54.840 -0.002 0.000 0.824 399 L CB 1.121 43.154 42.059 -0.043 0.000 1.202 399 L HN 0.714 nan 8.230 nan 0.000 0.433 400 S N 2.697 118.414 115.700 0.028 0.000 2.672 400 S HA 0.334 4.804 4.470 0.000 0.000 0.291 400 S C 0.434 175.060 174.600 0.043 0.000 1.145 400 S CA -0.687 57.538 58.200 0.043 0.000 1.013 400 S CB 1.391 64.618 63.200 0.044 0.000 1.017 400 S HN 0.694 nan 8.310 nan 0.000 0.487 401 N N 1.750 120.477 118.700 0.044 0.000 2.220 401 N HA -0.073 4.667 4.740 0.000 0.000 0.182 401 N C 1.639 177.180 175.510 0.051 0.000 1.023 401 N CA 1.446 54.529 53.050 0.054 0.000 0.856 401 N CB 0.068 38.584 38.487 0.048 0.000 0.997 401 N HN 0.773 nan 8.380 nan 0.000 0.429 402 T N -2.954 111.625 114.554 0.042 0.000 3.081 402 T HA 0.253 4.603 4.350 0.000 0.000 0.255 402 T C 1.422 176.141 174.700 0.031 0.000 1.113 402 T CA 0.654 62.775 62.100 0.034 0.000 1.082 402 T CB 0.518 69.403 68.868 0.029 0.000 0.939 402 T HN 0.296 nan 8.240 nan 0.000 0.506 403 G N 1.496 110.317 108.800 0.036 0.000 2.176 403 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 403 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 403 G C 0.874 175.795 174.900 0.034 0.000 0.979 403 G CA 0.441 45.561 45.100 0.033 0.000 0.641 403 G HN 0.563 nan 8.290 nan 0.000 0.530 404 R N 0.600 121.121 120.500 0.036 0.000 2.070 404 R HA -0.034 4.306 4.340 0.000 0.000 0.233 404 R C 2.779 179.106 176.300 0.045 0.000 1.137 404 R CA 2.199 58.321 56.100 0.037 0.000 0.945 404 R CB -0.410 29.911 30.300 0.035 0.000 0.845 404 R HN 0.413 nan 8.270 nan 0.000 0.430 405 S N 0.362 116.092 115.700 0.049 0.000 2.356 405 S HA -0.157 4.313 4.470 0.000 0.000 0.223 405 S C 1.987 176.622 174.600 0.059 0.000 1.032 405 S CA 1.213 59.446 58.200 0.056 0.000 1.005 405 S CB -0.264 62.970 63.200 0.057 0.000 0.867 405 S HN 0.545 nan 8.310 nan 0.000 0.449 406 A N 1.513 124.363 122.820 0.050 0.000 1.908 406 A HA -0.143 4.177 4.320 0.000 0.000 0.218 406 A C 2.115 179.729 177.584 0.051 0.000 1.181 406 A CA 1.779 53.844 52.037 0.047 0.000 0.627 406 A CB -0.503 18.520 19.000 0.037 0.000 0.818 406 A HN 0.398 nan 8.150 nan 0.000 0.445 407 R N -1.401 119.126 120.500 0.046 0.000 2.115 407 R HA -0.010 4.330 4.340 0.000 0.000 0.226 407 R C 1.952 178.282 176.300 0.050 0.000 1.100 407 R CA 1.065 57.188 56.100 0.040 0.000 0.980 407 R CB -0.268 30.050 30.300 0.030 0.000 0.875 407 R HN 0.465 nan 8.270 nan 0.000 0.445 408 L N -0.185 121.081 121.223 0.071 0.000 2.095 408 L HA -0.049 4.291 4.340 0.000 0.000 0.204 408 L C 1.808 178.793 176.870 0.191 0.000 1.080 408 L CA 1.446 56.351 54.840 0.107 0.000 0.759 408 L CB -0.234 41.895 42.059 0.117 0.000 0.914 408 L HN -0.052 nan 8.230 nan 0.000 0.439 409 V N 0.071 120.085 119.914 0.167 0.000 2.358 409 V HA -0.243 3.877 4.120 0.000 0.000 0.246 409 V C 2.770 178.979 176.094 0.193 0.000 1.047 409 V CA 1.509 63.928 62.300 0.198 0.000 1.035 409 V CB -1.306 30.580 31.823 0.105 0.000 0.658 409 V HN 0.559 nan 8.190 nan 0.000 0.452 410 A N -0.269 122.618 122.820 0.112 0.000 2.019 410 A HA -0.263 4.057 4.320 0.000 0.000 0.219 410 A C 2.321 179.944 177.584 0.066 0.000 1.164 410 A CA 2.051 54.133 52.037 0.076 0.000 0.644 410 A CB -0.504 18.523 19.000 0.044 0.000 0.805 410 A HN 0.555 nan 8.150 nan 0.000 0.449 411 K N -1.442 118.987 120.400 0.048 0.000 2.097 411 K HA -0.176 4.144 4.320 0.000 0.000 0.206 411 K C 1.330 177.880 176.600 -0.083 0.000 1.049 411 K CA 1.606 57.856 56.287 -0.061 0.000 0.933 411 K CB -0.307 32.088 32.500 -0.175 0.000 0.717 411 K HN 0.544 nan 8.250 nan 0.000 0.442 412 Y N 1.003 121.391 120.300 0.147 0.000 2.583 412 Y HA 0.099 4.649 4.550 0.000 0.000 0.293 412 Y C -0.052 176.032 175.900 0.307 0.000 1.157 412 Y CA 0.371 58.630 58.100 0.264 0.000 1.315 412 Y CB 0.232 38.893 38.460 0.334 0.000 1.021 412 Y HN -0.013 nan 8.280 nan 0.000 0.536 413 R N -0.972 119.687 120.500 0.265 0.000 3.084 413 R HA -0.149 4.191 4.340 0.000 0.000 0.258 413 R C -3.026 173.408 176.300 0.223 0.000 0.914 413 R CA 0.057 56.265 56.100 0.180 0.000 0.646 413 R CB -2.017 28.368 30.300 0.141 0.000 1.330 413 R HN 0.245 nan 8.270 nan 0.000 0.465 414 P HA 0.046 nan 4.420 nan 0.000 0.274 414 P C 0.352 177.555 177.300 -0.162 0.000 1.231 414 P CA -0.378 62.640 63.100 -0.137 0.000 0.790 414 P CB 0.459 32.061 31.700 -0.164 0.000 0.951 415 N N 0.624 119.093 118.700 -0.384 0.000 2.466 415 N HA 0.103 4.843 4.740 0.000 0.000 0.251 415 N C -0.575 174.820 175.510 -0.192 0.000 1.164 415 N CA -0.443 52.504 53.050 -0.171 0.000 0.888 415 N CB -1.106 37.330 38.487 -0.085 0.000 1.177 415 N HN 0.408 nan 8.380 nan 0.000 0.498 416 C N -3.372 115.791 119.300 -0.230 0.000 3.239 416 C HA 0.707 5.167 4.460 0.000 0.000 0.317 416 C C -3.075 171.677 174.990 -0.397 0.000 1.310 416 C CA -1.882 56.950 59.018 -0.310 0.000 1.371 416 C CB 1.232 28.806 27.740 -0.277 0.000 1.714 416 C HN 0.048 nan 8.230 nan 0.000 0.473 417 P HA 0.386 nan 4.420 nan 0.000 0.267 417 P C -0.770 176.328 177.300 -0.337 0.000 1.200 417 P CA 0.343 62.947 63.100 -0.826 0.000 0.772 417 P CB 0.287 31.070 31.700 -1.529 0.000 0.855 418 I N 2.241 122.727 120.570 -0.141 0.000 2.378 418 I HA 0.280 4.450 4.170 0.000 0.000 0.291 418 I C -0.482 175.650 176.117 0.023 0.000 0.992 418 I CA -0.887 60.390 61.300 -0.038 0.000 1.154 418 I CB 1.808 39.810 38.000 0.003 0.000 1.315 418 I HN -0.051 nan 8.210 nan 0.000 0.448 419 V N 5.782 125.720 119.914 0.040 0.000 2.378 419 V HA 0.234 4.354 4.120 0.000 0.000 0.288 419 V C -0.323 175.773 176.094 0.002 0.000 1.016 419 V CA -0.597 61.733 62.300 0.049 0.000 0.840 419 V CB 1.624 33.530 31.823 0.138 0.000 0.994 419 V HN 0.858 nan 8.190 nan 0.000 0.431 420 C N 6.630 125.914 119.300 -0.027 0.000 2.319 420 C HA 0.754 5.214 4.460 0.000 0.000 0.335 420 C C 0.017 174.987 174.990 -0.032 0.000 1.274 420 C CA -0.193 58.816 59.018 -0.015 0.000 1.806 420 C CB 0.424 28.166 27.740 0.003 0.000 2.329 420 C HN 0.698 nan 8.230 nan 0.000 0.524 421 V N 7.163 127.069 119.914 -0.014 0.000 2.357 421 V HA 0.508 4.628 4.120 0.000 0.000 0.284 421 V C 0.326 176.437 176.094 0.029 0.000 1.018 421 V CA -0.040 62.258 62.300 -0.003 0.000 0.841 421 V CB 1.543 33.344 31.823 -0.037 0.000 0.991 421 V HN 1.032 nan 8.190 nan 0.000 0.437 422 T N 1.486 116.099 114.554 0.098 0.000 2.924 422 T HA 0.381 4.731 4.350 0.000 0.000 0.291 422 T C 0.941 175.786 174.700 0.242 0.000 1.045 422 T CA -0.119 62.067 62.100 0.143 0.000 1.015 422 T CB 1.794 70.756 68.868 0.156 0.000 1.103 422 T HN 0.733 nan 8.240 nan 0.000 0.496 423 T N -1.404 113.287 114.554 0.228 0.000 3.086 423 T HA 0.258 4.608 4.350 0.000 0.000 0.250 423 T C 0.554 175.512 174.700 0.431 0.000 1.074 423 T CA -0.228 62.041 62.100 0.281 0.000 0.988 423 T CB 0.055 69.045 68.868 0.203 0.000 0.988 423 T HN 0.347 nan 8.240 nan 0.000 0.530 424 R N 0.536 121.232 120.500 0.327 0.000 2.387 424 R HA 0.484 4.824 4.340 0.000 0.000 0.314 424 R C 0.105 176.438 176.300 0.055 0.000 0.958 424 R CA -0.791 55.418 56.100 0.182 0.000 0.846 424 R CB 1.532 31.886 30.300 0.090 0.000 1.147 424 R HN -0.003 nan 8.270 nan 0.000 0.447 425 L N 2.893 123.988 121.223 -0.212 0.000 2.217 425 L HA -0.077 4.263 4.340 0.000 0.000 0.211 425 L C 2.209 178.963 176.870 -0.193 0.000 1.107 425 L CA 1.788 56.372 54.840 -0.427 0.000 0.783 425 L CB -0.396 41.251 42.059 -0.686 0.000 0.919 425 L HN 0.651 nan 8.230 nan 0.000 0.442 426 Q N -1.724 118.005 119.800 -0.118 0.000 2.230 426 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 426 Q C 1.741 177.715 176.000 -0.043 0.000 0.963 426 Q CA 1.688 57.444 55.803 -0.077 0.000 0.866 426 Q CB 0.126 28.828 28.738 -0.060 0.000 0.931 426 Q HN 0.412 nan 8.270 nan 0.000 0.452 427 T N -0.478 114.064 114.554 -0.020 0.000 2.821 427 T HA -0.137 4.213 4.350 0.000 0.000 0.267 427 T C 1.795 176.495 174.700 0.002 0.000 1.046 427 T CA 1.191 63.294 62.100 0.005 0.000 1.139 427 T CB -0.337 68.551 68.868 0.034 0.000 0.871 427 T HN 0.433 nan 8.240 nan 0.000 0.454 428 C N 1.316 120.611 119.300 -0.009 0.000 2.425 428 C HA 0.003 4.463 4.460 0.000 0.000 0.277 428 C C 2.837 177.815 174.990 -0.019 0.000 1.280 428 C CA 0.431 59.443 59.018 -0.011 0.000 1.744 428 C CB -0.964 26.761 27.740 -0.026 0.000 1.989 428 C HN 0.529 nan 8.230 nan 0.000 0.491 429 R N 0.198 120.676 120.500 -0.036 0.000 2.075 429 R HA -0.070 4.270 4.340 0.000 0.000 0.226 429 R C 2.322 178.612 176.300 -0.015 0.000 1.114 429 R CA 0.971 57.051 56.100 -0.032 0.000 0.972 429 R CB -0.325 29.943 30.300 -0.054 0.000 0.869 429 R HN 0.651 nan 8.270 nan 0.000 0.437 430 Q N 0.590 120.382 119.800 -0.013 0.000 2.167 430 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 430 Q C 1.907 177.915 176.000 0.014 0.000 0.970 430 Q CA 0.926 56.729 55.803 0.001 0.000 0.855 430 Q CB 0.041 28.779 28.738 -0.001 0.000 0.911 430 Q HN 0.321 nan 8.270 nan 0.000 0.438 431 L N 1.055 122.286 121.223 0.013 0.000 2.622 431 L HA -0.087 4.253 4.340 0.000 0.000 0.233 431 L C 1.225 178.109 176.870 0.023 0.000 1.156 431 L CA -0.036 54.816 54.840 0.019 0.000 0.866 431 L CB -0.194 41.877 42.059 0.020 0.000 0.980 431 L HN 0.197 nan 8.230 nan 0.000 0.448 432 N N 0.631 119.344 118.700 0.022 0.000 2.520 432 N HA -0.081 4.659 4.740 0.000 0.000 0.185 432 N C 1.511 177.039 175.510 0.030 0.000 1.068 432 N CA 0.892 53.957 53.050 0.026 0.000 0.911 432 N CB 0.055 38.556 38.487 0.023 0.000 0.961 432 N HN 0.548 nan 8.380 nan 0.000 0.446 433 I N -4.049 116.541 120.570 0.034 0.000 4.018 433 I HA 0.254 4.424 4.170 0.000 0.000 0.337 433 I C -0.305 175.820 176.117 0.014 0.000 1.327 433 I CA -0.037 61.283 61.300 0.033 0.000 1.100 433 I CB 0.191 38.225 38.000 0.057 0.000 1.025 433 I HN -0.299 nan 8.210 nan 0.000 0.396 434 T N 3.418 117.981 114.554 0.014 0.000 2.743 434 T HA 0.161 4.511 4.350 0.000 0.000 0.292 434 T C -0.083 174.620 174.700 0.006 0.000 0.972 434 T CA -0.265 61.841 62.100 0.009 0.000 0.967 434 T CB 1.136 70.014 68.868 0.017 0.000 0.926 434 T HN 0.283 nan 8.240 nan 0.000 0.459 435 Q N 2.299 122.092 119.800 -0.012 0.000 2.361 435 Q HA 0.166 4.506 4.340 0.000 0.000 0.276 435 Q C 1.092 177.095 176.000 0.005 0.000 1.022 435 Q CA 1.206 56.993 55.803 -0.026 0.000 0.898 435 Q CB 0.294 28.996 28.738 -0.060 0.000 1.246 435 Q HN 1.055 nan 8.270 nan 0.000 0.410 436 G N 2.305 111.120 108.800 0.024 0.000 2.166 436 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 436 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 436 G C -0.232 174.774 174.900 0.175 0.000 0.986 436 G CA 0.358 45.545 45.100 0.145 0.000 0.683 436 G HN 0.575 nan 8.290 nan 0.000 0.527 437 V N -0.496 119.490 119.914 0.120 0.000 2.864 437 V HA 0.779 4.899 4.120 0.000 0.000 0.314 437 V C -0.025 176.141 176.094 0.120 0.000 1.073 437 V CA -0.840 61.521 62.300 0.101 0.000 0.956 437 V CB 2.083 33.940 31.823 0.056 0.000 1.023 437 V HN 0.336 nan 8.190 nan 0.000 0.435 438 E N 0.978 121.241 120.200 0.105 0.000 2.308 438 E HA 0.550 4.900 4.350 0.000 0.000 0.275 438 E C -1.432 175.127 176.600 -0.069 0.000 0.890 438 E CA -0.479 55.972 56.400 0.084 0.000 0.754 438 E CB 2.395 32.251 29.700 0.260 0.000 1.207 438 E HN 0.664 nan 8.360 nan 0.000 0.426 439 S N 1.159 116.796 115.700 -0.103 0.000 2.549 439 S HA 0.521 4.991 4.470 0.000 0.000 0.297 439 S C -0.555 173.899 174.600 -0.243 0.000 1.115 439 S CA -0.734 57.388 58.200 -0.130 0.000 1.059 439 S CB 1.573 64.755 63.200 -0.030 0.000 1.046 439 S HN 0.236 nan 8.310 nan 0.000 0.506 440 V N 3.548 123.344 119.914 -0.197 0.000 2.444 440 V HA 0.392 4.512 4.120 0.000 0.000 0.294 440 V C -0.821 175.323 176.094 0.082 0.000 1.022 440 V CA -0.737 61.471 62.300 -0.153 0.000 0.850 440 V CB 1.058 32.750 31.823 -0.219 0.000 0.992 440 V HN 0.836 nan 8.190 nan 0.000 0.426 441 F N 6.220 126.162 119.950 -0.014 0.000 2.438 441 F HA 0.562 5.089 4.527 0.000 0.000 0.356 441 F C -0.690 175.169 175.800 0.098 0.000 1.099 441 F CA -1.345 56.677 58.000 0.037 0.000 1.185 441 F CB 0.786 39.790 39.000 0.007 0.000 1.115 441 F HN 0.425 nan 8.300 nan 0.000 0.526 442 F N 6.678 126.265 119.950 -0.606 0.000 2.375 442 F HA 0.267 4.794 4.527 0.000 0.000 0.361 442 F C -0.126 175.117 175.800 -0.929 0.000 1.117 442 F CA -0.836 56.809 58.000 -0.591 0.000 1.037 442 F CB 0.269 39.122 39.000 -0.246 0.000 1.192 442 F HN 0.399 nan 8.300 nan 0.000 0.452 443 D N 4.984 124.592 120.400 -1.319 0.000 2.342 443 D HA 0.174 4.814 4.640 0.000 0.000 0.260 443 D C 0.880 176.821 176.300 -0.598 0.000 1.278 443 D CA 0.405 53.867 54.000 -0.896 0.000 0.910 443 D CB 1.676 42.120 40.800 -0.592 0.000 1.079 443 D HN 0.759 nan 8.370 nan 0.000 0.496 444 A N 4.233 126.921 122.820 -0.219 0.000 1.968 444 A HA -0.137 4.183 4.320 0.000 0.000 0.217 444 A C 1.638 179.161 177.584 -0.101 0.000 1.169 444 A CA 1.013 53.036 52.037 -0.023 0.000 0.638 444 A CB 0.150 19.247 19.000 0.162 0.000 0.812 444 A HN 0.527 nan 8.150 nan 0.000 0.446 445 D N -0.692 119.648 120.400 -0.101 0.000 2.201 445 D HA -0.056 4.584 4.640 0.000 0.000 0.209 445 D C 1.767 177.973 176.300 -0.157 0.000 0.961 445 D CA 1.096 55.032 54.000 -0.106 0.000 0.861 445 D CB -0.185 40.593 40.800 -0.036 0.000 0.997 445 D HN 0.471 nan 8.370 nan 0.000 0.486 446 K N 0.250 120.541 120.400 -0.182 0.000 2.486 446 K HA 0.084 4.404 4.320 0.000 0.000 0.194 446 K C 1.306 177.752 176.600 -0.257 0.000 1.033 446 K CA 0.349 56.521 56.287 -0.193 0.000 1.004 446 K CB 0.296 32.693 32.500 -0.173 0.000 0.798 446 K HN 0.075 nan 8.250 nan 0.000 0.495 447 L N -0.917 120.102 121.223 -0.341 0.000 3.360 447 L HA 0.306 4.646 4.340 0.000 0.000 0.303 447 L C 0.167 176.876 176.870 -0.269 0.000 1.218 447 L CA -0.179 54.442 54.840 -0.364 0.000 1.059 447 L CB 1.456 43.153 42.059 -0.604 0.000 1.468 447 L HN 0.256 nan 8.230 nan 0.000 0.614 448 G N -0.517 108.138 108.800 -0.242 0.000 2.662 448 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 448 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 448 G C 0.017 174.871 174.900 -0.077 0.000 1.271 448 G CA -0.417 44.551 45.100 -0.221 0.000 0.816 448 G HN 0.080 nan 8.290 nan 0.000 0.608 449 H N 0.533 119.643 119.070 0.067 0.000 2.389 449 H HA 0.034 4.590 4.556 0.000 0.000 0.299 449 H C 1.590 176.991 175.328 0.121 0.000 1.081 449 H CA 1.991 58.094 56.048 0.091 0.000 1.345 449 H CB -0.021 29.769 29.762 0.047 0.000 1.393 449 H HN 0.950 nan 8.280 nan 0.000 0.520 450 D N 1.114 121.649 120.400 0.225 0.000 2.872 450 D HA -0.147 4.493 4.640 0.000 0.000 0.248 450 D C -1.182 175.169 176.300 0.086 0.000 1.104 450 D CA 0.232 54.343 54.000 0.185 0.000 0.784 450 D CB -1.247 39.650 40.800 0.162 0.000 1.036 450 D HN 0.383 nan 8.370 nan 0.000 0.426 451 E N 0.342 120.593 120.200 0.085 0.000 2.290 451 E HA 0.577 4.927 4.350 0.000 0.000 0.277 451 E C 1.694 178.299 176.600 0.007 0.000 1.035 451 E CA 0.410 56.826 56.400 0.027 0.000 0.873 451 E CB 1.048 30.767 29.700 0.031 0.000 1.029 451 E HN 0.519 nan 8.360 nan 0.000 0.419 452 G N 2.635 111.413 108.800 -0.036 0.000 2.316 452 G HA2 -0.334 3.626 3.960 0.000 0.000 0.203 452 G HA3 -0.334 3.626 3.960 0.000 0.000 0.203 452 G C 0.635 175.483 174.900 -0.088 0.000 0.999 452 G CA -0.059 45.011 45.100 -0.050 0.000 0.649 452 G HN 0.493 nan 8.290 nan 0.000 0.489 453 K N -0.390 119.948 120.400 -0.104 0.000 3.363 453 K HA -0.255 4.065 4.320 0.000 0.000 0.313 453 K C 1.315 177.813 176.600 -0.172 0.000 1.259 453 K CA 1.501 57.693 56.287 -0.159 0.000 0.942 453 K CB -0.690 31.701 32.500 -0.181 0.000 1.229 453 K HN 0.453 nan 8.250 nan 0.000 0.440 454 E N -0.025 120.065 120.200 -0.182 0.000 2.110 454 E HA -0.139 4.211 4.350 0.000 0.000 0.193 454 E C 1.499 177.958 176.600 -0.236 0.000 0.988 454 E CA 1.544 57.810 56.400 -0.222 0.000 0.804 454 E CB -0.189 29.354 29.700 -0.263 0.000 0.745 454 E HN 0.620 nan 8.360 nan 0.000 0.458 455 H N -0.051 118.959 119.070 -0.099 0.000 2.389 455 H HA 0.068 4.624 4.556 0.000 0.000 0.299 455 H C 2.265 177.486 175.328 -0.178 0.000 1.081 455 H CA 1.338 57.353 56.048 -0.056 0.000 1.345 455 H CB 0.124 29.933 29.762 0.080 0.000 1.393 455 H HN -0.011 nan 8.280 nan 0.000 0.520 456 R N 0.030 120.315 120.500 -0.358 0.000 2.075 456 R HA -0.085 4.255 4.340 0.000 0.000 0.232 456 R C 2.251 178.450 176.300 -0.168 0.000 1.126 456 R CA 1.172 56.994 56.100 -0.463 0.000 0.963 456 R CB -0.209 29.728 30.300 -0.605 0.000 0.858 456 R HN 0.144 nan 8.270 nan 0.000 0.435 457 V N 1.001 120.839 119.914 -0.128 0.000 2.343 457 V HA -0.254 3.866 4.120 0.000 0.000 0.247 457 V C 2.424 178.510 176.094 -0.013 0.000 1.051 457 V CA 2.003 64.268 62.300 -0.059 0.000 1.036 457 V CB -0.710 31.078 31.823 -0.058 0.000 0.654 457 V HN 0.412 nan 8.190 nan 0.000 0.451 458 A N -0.030 122.784 122.820 -0.010 0.000 1.933 458 A HA -0.119 4.201 4.320 0.000 0.000 0.218 458 A C 2.426 180.054 177.584 0.073 0.000 1.175 458 A CA 2.109 54.166 52.037 0.032 0.000 0.628 458 A CB -0.748 18.276 19.000 0.039 0.000 0.814 458 A HN 0.573 nan 8.150 nan 0.000 0.444 459 A N -0.485 122.390 122.820 0.091 0.000 1.902 459 A HA 0.133 4.453 4.320 0.000 0.000 0.217 459 A C 2.425 180.090 177.584 0.136 0.000 1.181 459 A CA 1.918 54.036 52.037 0.136 0.000 0.623 459 A CB -1.393 17.720 19.000 0.189 0.000 0.818 459 A HN 0.723 nan 8.150 nan 0.000 0.443 460 G N -0.604 108.249 108.800 0.088 0.000 2.418 460 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 460 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 460 G C 1.487 176.485 174.900 0.165 0.000 1.158 460 G CA 1.280 46.444 45.100 0.107 0.000 0.771 460 G HN 0.329 nan 8.290 nan 0.000 0.545 461 V N 0.731 120.712 119.914 0.112 0.000 2.427 461 V HA -0.108 4.012 4.120 0.000 0.000 0.248 461 V C 2.643 178.799 176.094 0.104 0.000 1.051 461 V CA 2.095 64.455 62.300 0.101 0.000 1.048 461 V CB -0.212 31.648 31.823 0.061 0.000 0.666 461 V HN 0.407 nan 8.190 nan 0.000 0.456 462 E N 0.313 120.578 120.200 0.109 0.000 2.110 462 E HA -0.232 4.118 4.350 0.000 0.000 0.193 462 E C 1.878 178.537 176.600 0.097 0.000 0.988 462 E CA 1.474 57.926 56.400 0.088 0.000 0.804 462 E CB -0.460 29.295 29.700 0.092 0.000 0.745 462 E HN 0.556 nan 8.360 nan 0.000 0.458 463 F N 0.393 120.356 119.950 0.022 0.000 2.146 463 F HA -0.035 4.492 4.527 0.000 0.000 0.298 463 F C 2.060 177.848 175.800 -0.021 0.000 1.096 463 F CA 1.619 59.628 58.000 0.014 0.000 1.275 463 F CB -0.549 38.484 39.000 0.055 0.000 1.008 463 F HN 0.101 nan 8.300 nan 0.000 0.480 464 A N 0.258 123.187 122.820 0.181 0.000 1.933 464 A HA -0.194 4.126 4.320 0.000 0.000 0.218 464 A C 2.280 179.795 177.584 -0.114 0.000 1.175 464 A CA 1.773 53.881 52.037 0.119 0.000 0.628 464 A CB -0.683 18.460 19.000 0.238 0.000 0.814 464 A HN 0.442 nan 8.150 nan 0.000 0.444 465 K N 0.099 120.455 120.400 -0.074 0.000 2.002 465 K HA -0.139 4.181 4.320 0.000 0.000 0.209 465 K C 2.533 179.020 176.600 -0.187 0.000 1.048 465 K CA 1.693 57.922 56.287 -0.097 0.000 0.930 465 K CB -0.269 32.204 32.500 -0.045 0.000 0.714 465 K HN 0.665 nan 8.250 nan 0.000 0.438 466 S N 1.163 116.730 115.700 -0.222 0.000 2.383 466 S HA -0.123 4.348 4.470 0.000 0.000 0.229 466 S C 1.705 176.075 174.600 -0.382 0.000 1.030 466 S CA 1.111 59.154 58.200 -0.261 0.000 1.002 466 S CB -0.112 62.942 63.200 -0.242 0.000 0.829 466 S HN 0.116 nan 8.310 nan 0.000 0.467 467 K N 0.931 120.958 120.400 -0.621 0.000 2.418 467 K HA 0.183 4.503 4.320 0.000 0.000 0.195 467 K C 1.446 177.640 176.600 -0.676 0.000 1.035 467 K CA 0.697 56.504 56.287 -0.799 0.000 1.003 467 K CB -0.569 31.085 32.500 -1.410 0.000 0.793 467 K HN 0.682 nan 8.250 nan 0.000 0.494 468 G N 1.162 109.684 108.800 -0.462 0.000 2.137 468 G HA2 -0.274 3.686 3.960 0.000 0.000 0.237 468 G HA3 -0.274 3.686 3.960 0.000 0.000 0.237 468 G C 0.484 175.320 174.900 -0.107 0.000 1.002 468 G CA 0.228 45.188 45.100 -0.234 0.000 0.702 468 G HN 0.177 nan 8.290 nan 0.000 0.515 469 Y N -0.342 119.907 120.300 -0.084 0.000 2.206 469 Y HA 0.316 4.866 4.550 0.000 0.000 0.292 469 Y C 1.906 177.767 175.900 -0.066 0.000 1.123 469 Y CA 0.688 58.737 58.100 -0.086 0.000 1.142 469 Y CB -0.449 37.949 38.460 -0.104 0.000 1.006 469 Y HN 0.739 nan 8.280 nan 0.000 0.518 470 V N -1.370 118.601 119.914 0.094 0.000 2.914 470 V HA 0.730 4.850 4.120 0.000 0.000 0.314 470 V C -0.980 175.113 176.094 -0.002 0.000 1.084 470 V CA -1.166 61.157 62.300 0.039 0.000 0.963 470 V CB 2.103 33.953 31.823 0.047 0.000 1.025 470 V HN 0.069 nan 8.190 nan 0.000 0.432 471 Q N 0.401 120.192 119.800 -0.016 0.000 2.552 471 Q HA 0.548 4.888 4.340 0.000 0.000 0.289 471 Q C -0.402 175.576 176.000 -0.036 0.000 1.097 471 Q CA -0.826 54.960 55.803 -0.028 0.000 0.812 471 Q CB 1.570 30.289 28.738 -0.031 0.000 1.460 471 Q HN 0.804 nan 8.270 nan 0.000 0.452 472 T N 1.435 115.967 114.554 -0.036 0.000 2.833 472 T HA 0.315 4.665 4.350 0.000 0.000 0.254 472 T C 0.740 175.403 174.700 -0.062 0.000 0.972 472 T CA 1.158 63.234 62.100 -0.041 0.000 1.246 472 T CB -0.820 68.029 68.868 -0.033 0.000 0.949 472 T HN 0.865 nan 8.240 nan 0.000 0.567 473 G N 3.149 111.897 108.800 -0.087 0.000 2.813 473 G HA2 -0.133 3.827 3.960 0.000 0.000 0.194 473 G HA3 -0.133 3.827 3.960 0.000 0.000 0.194 473 G C -0.161 174.598 174.900 -0.234 0.000 1.010 473 G CA -0.740 44.272 45.100 -0.146 0.000 0.771 473 G HN 0.551 nan 8.290 nan 0.000 0.485 474 D N 0.170 120.475 120.400 -0.158 0.000 2.360 474 D HA 0.492 5.132 4.640 0.000 0.000 0.242 474 D C -0.230 175.986 176.300 -0.140 0.000 1.184 474 D CA 0.283 54.191 54.000 -0.152 0.000 0.930 474 D CB 0.443 41.212 40.800 -0.052 0.000 1.161 474 D HN 0.095 nan 8.370 nan 0.000 0.447 475 Y N -0.057 120.232 120.300 -0.018 0.000 2.334 475 Y HA 0.313 4.863 4.550 0.000 0.000 0.328 475 Y C 0.273 176.157 175.900 -0.028 0.000 1.130 475 Y CA -0.977 57.110 58.100 -0.022 0.000 1.163 475 Y CB 1.455 39.899 38.460 -0.027 0.000 1.207 475 Y HN 0.202 nan 8.280 nan 0.000 0.471 476 C N 4.424 123.834 119.300 0.183 0.000 2.397 476 C HA 0.716 5.176 4.460 0.000 0.000 0.325 476 C C -0.966 174.045 174.990 0.036 0.000 1.201 476 C CA -0.734 58.330 59.018 0.077 0.000 1.377 476 C CB -0.462 27.318 27.740 0.067 0.000 2.038 476 C HN 0.593 nan 8.230 nan 0.000 0.457 477 V N 7.200 127.111 119.914 -0.004 0.000 2.432 477 V HA 0.374 4.494 4.120 0.000 0.000 0.271 477 V C 0.208 176.293 176.094 -0.014 0.000 1.046 477 V CA -0.095 62.187 62.300 -0.029 0.000 0.945 477 V CB 1.214 33.003 31.823 -0.058 0.000 0.992 477 V HN 0.709 nan 8.190 nan 0.000 0.471 478 V N 6.761 126.670 119.914 -0.009 0.000 2.483 478 V HA 0.550 4.670 4.120 0.000 0.000 0.295 478 V C 0.002 176.099 176.094 0.005 0.000 1.035 478 V CA -0.474 61.828 62.300 0.003 0.000 0.896 478 V CB 1.903 33.730 31.823 0.007 0.000 0.986 478 V HN 0.640 nan 8.190 nan 0.000 0.447 479 I N 3.363 123.944 120.570 0.019 0.000 2.828 479 I HA 0.548 4.718 4.170 0.000 0.000 0.302 479 I C -1.408 174.762 176.117 0.088 0.000 1.101 479 I CA -0.615 60.701 61.300 0.027 0.000 1.031 479 I CB 2.541 40.546 38.000 0.008 0.000 1.231 479 I HN 0.908 nan 8.210 nan 0.000 0.427 480 H N 4.991 124.051 119.070 -0.017 0.000 3.240 480 H HA 0.739 5.295 4.556 0.000 0.000 0.326 480 H C -1.991 173.332 175.328 -0.009 0.000 1.015 480 H CA -0.575 55.463 56.048 -0.017 0.000 1.504 480 H CB 1.250 30.998 29.762 -0.025 0.000 1.754 480 H HN 0.624 nan 8.280 nan 0.000 0.505 481 A N 4.210 127.025 122.820 -0.008 0.000 2.365 481 A HA 0.536 4.856 4.320 0.000 0.000 0.318 481 A C -0.179 177.413 177.584 0.013 0.000 1.091 481 A CA -0.393 51.577 52.037 -0.112 0.000 0.763 481 A CB 0.905 19.880 19.000 -0.042 0.000 1.248 481 A HN 0.968 nan 8.150 nan 0.000 0.442 490 N N 0.287 118.645 118.700 -0.570 0.000 4.091 490 N HA 0.310 5.050 4.740 0.000 0.000 0.196 490 N C -1.525 173.729 175.510 -0.426 0.000 1.048 490 N CA 0.312 53.039 53.050 -0.539 0.000 1.120 490 N CB 1.333 39.690 38.487 -0.217 0.000 1.637 490 N HN 0.579 nan 8.380 nan 0.000 0.727 491 Q N 1.548 121.136 119.800 -0.354 0.000 2.776 491 Q HA 0.384 4.724 4.340 0.000 0.000 0.248 491 Q C -2.030 173.935 176.000 -0.059 0.000 0.990 491 Q CA -0.435 55.297 55.803 -0.117 0.000 0.953 491 Q CB 1.067 29.827 28.738 0.036 0.000 1.801 491 Q HN 0.550 nan 8.270 nan 0.000 0.448 492 T N 3.022 117.554 114.554 -0.036 0.000 2.952 492 T HA 0.676 5.026 4.350 0.000 0.000 0.305 492 T C -1.235 173.449 174.700 -0.025 0.000 1.064 492 T CA -0.742 61.340 62.100 -0.030 0.000 1.008 492 T CB 1.374 70.214 68.868 -0.046 0.000 1.078 492 T HN 0.459 nan 8.240 nan 0.000 0.459 493 R N 1.610 122.096 120.500 -0.023 0.000 2.725 493 R HA 0.569 4.909 4.340 0.000 0.000 0.277 493 R C -1.084 175.193 176.300 -0.039 0.000 0.987 493 R CA -0.880 55.205 56.100 -0.026 0.000 0.901 493 R CB 2.336 32.629 30.300 -0.010 0.000 1.207 493 R HN 0.541 nan 8.270 nan 0.000 0.463 494 I N 3.772 124.307 120.570 -0.059 0.000 2.412 494 I HA 0.163 4.333 4.170 0.000 0.000 0.279 494 I C -0.398 175.702 176.117 -0.028 0.000 1.063 494 I CA -0.710 60.533 61.300 -0.095 0.000 1.193 494 I CB 1.062 38.931 38.000 -0.219 0.000 1.370 494 I HN 0.234 nan 8.210 nan 0.000 0.479 495 L N 6.461 127.705 121.223 0.034 0.000 2.418 495 L HA 0.404 4.744 4.340 0.000 0.000 0.265 495 L C -0.669 176.318 176.870 0.195 0.000 1.143 495 L CA -0.196 54.694 54.840 0.083 0.000 0.809 495 L CB 1.338 43.428 42.059 0.052 0.000 1.124 495 L HN 0.432 nan 8.230 nan 0.000 0.456 496 L N 4.696 126.020 121.223 0.167 0.000 2.280 496 L HA 0.501 4.841 4.340 0.000 0.000 0.287 496 L C -0.621 176.276 176.870 0.046 0.000 1.023 496 L CA -0.264 54.658 54.840 0.135 0.000 0.819 496 L CB 1.394 43.515 42.059 0.104 0.000 1.212 496 L HN 0.408 nan 8.230 nan 0.000 0.420 497 V N 4.804 124.727 119.914 0.016 0.000 2.924 497 V HA 0.319 4.439 4.120 0.000 0.000 0.305 497 V C 0.367 176.453 176.094 -0.014 0.000 1.073 497 V CA -0.292 62.010 62.300 0.004 0.000 1.098 497 V CB 0.961 32.786 31.823 0.004 0.000 1.000 497 V HN 0.925 nan 8.190 nan 0.000 0.484 498 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 29.696 29.700 -0.006 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440