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 3lbs_1_B DATA FIRST_RESID 3 DATA SEQUENCE EEGKLVIWIN GDKGYNGLAE VGKKFEKDTG IKVTVEHPDK LEEKFPQVAA DATA SEQUENCE TGDGPDIIFW AHDRFGGYAQ SGLLAEITPD KAFQDKLYPF TWDAVRYNGK DATA SEQUENCE LIAYPIAVEA LSLIYNKDLL PNPPKTWEEI PALDRELKAK GKSALMFNLQ DATA SEQUENCE EPYFTWPLIA ADGGYAFKYE NGKYDIKDVG VDNAGAKAGL TFLVDLIKNK DATA SEQUENCE HMNADTDYSI AEAAFNKGET AMTINGPWAW SNIDTSKVNY GVTVLPTFKG DATA SEQUENCE QPSKPFVGVL SAGINAASPN KELAKEFLEN YLLTDEGLEA VNKDKPLGAV DATA SEQUENCE ALKSYEEELA KDPRIAATME NAQKGEIMPN IPQMSAFWYA VRTAVINAAS DATA SEQUENCE GRQTVDEALK DAADPGYDSI IYRMTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.584 176.600 -0.026 0.000 1.382 3 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 3 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 4 E N 0.131 120.319 120.200 -0.021 0.000 2.136 4 E HA -0.200 4.155 4.350 0.009 0.000 0.208 4 E C 0.985 177.580 176.600 -0.007 0.000 1.035 4 E CA 1.562 57.954 56.400 -0.014 0.000 0.838 4 E CB -0.094 29.599 29.700 -0.012 0.000 0.748 4 E HN 0.195 nan 8.360 nan 0.000 0.459 5 G N 0.742 109.539 108.800 -0.004 0.000 4.849 5 G HA2 0.280 4.245 3.960 0.009 0.000 0.247 5 G HA3 0.280 4.245 3.960 0.009 0.000 0.247 5 G C -0.558 174.349 174.900 0.011 0.000 1.128 5 G CA -0.520 44.584 45.100 0.006 0.000 0.864 5 G HN 0.087 nan 8.290 nan 0.000 0.567 6 K N -0.537 119.864 120.400 0.002 0.000 2.499 6 K HA 0.765 5.091 4.320 0.009 0.000 0.277 6 K C -1.555 175.025 176.600 -0.033 0.000 1.025 6 K CA -1.141 55.145 56.287 -0.002 0.000 0.900 6 K CB 1.664 34.158 32.500 -0.010 0.000 1.494 6 K HN -0.002 nan 8.250 nan 0.000 0.442 7 L N 1.773 122.955 121.223 -0.069 0.000 2.356 7 L HA 0.476 4.821 4.340 0.009 0.000 0.277 7 L C -1.110 175.681 176.870 -0.132 0.000 0.996 7 L CA -1.311 53.444 54.840 -0.142 0.000 0.822 7 L CB 2.107 43.992 42.059 -0.289 0.000 1.256 7 L HN 0.405 nan 8.230 nan 0.000 0.413 8 V N 5.093 124.941 119.914 -0.111 0.000 2.370 8 V HA 0.483 4.608 4.120 0.009 0.000 0.283 8 V C 0.060 176.108 176.094 -0.076 0.000 1.023 8 V CA -0.317 61.941 62.300 -0.070 0.000 0.857 8 V CB 1.861 33.644 31.823 -0.067 0.000 0.985 8 V HN 0.497 nan 8.190 nan 0.000 0.443 9 I N 3.730 124.315 120.570 0.025 0.000 2.465 9 I HA 0.451 4.626 4.170 0.009 0.000 0.291 9 I C -1.094 175.248 176.117 0.376 0.000 1.014 9 I CA -0.474 60.903 61.300 0.129 0.000 1.093 9 I CB 2.092 40.154 38.000 0.103 0.000 1.267 9 I HN 0.495 nan 8.210 nan 0.000 0.431 10 W N 7.059 128.418 121.300 0.099 0.000 2.520 10 W HA 0.730 5.395 4.660 0.008 0.000 0.323 10 W C -0.288 176.325 176.519 0.156 0.000 1.062 10 W CA -1.036 56.358 57.345 0.082 0.000 1.215 10 W CB 1.311 30.806 29.460 0.059 0.000 1.340 10 W HN 0.258 nan 8.180 nan 0.000 0.516 11 I N 2.680 123.403 120.570 0.254 0.000 2.918 11 I HA 0.295 4.470 4.170 0.009 0.000 0.301 11 I C -0.553 175.617 176.117 0.089 0.000 1.312 11 I CA -0.853 60.541 61.300 0.157 0.000 1.007 11 I CB 1.801 39.727 38.000 -0.123 0.000 1.281 11 I HN 0.229 nan 8.210 nan 0.000 0.440 12 N N 3.183 121.925 118.700 0.069 0.000 2.492 12 N HA 0.201 4.947 4.740 0.009 0.000 0.260 12 N C 1.023 176.489 175.510 -0.073 0.000 1.215 12 N CA 1.122 54.163 53.050 -0.015 0.000 0.923 12 N CB 1.492 39.859 38.487 -0.200 0.000 1.092 12 N HN 0.752 nan 8.380 nan 0.000 0.448 13 G N 1.376 110.120 108.800 -0.093 0.000 2.653 13 G HA2 -0.218 3.747 3.960 0.009 0.000 0.212 13 G HA3 -0.218 3.747 3.960 0.009 0.000 0.212 13 G C 0.634 175.498 174.900 -0.060 0.000 1.138 13 G CA 0.737 45.770 45.100 -0.113 0.000 0.782 13 G HN 0.807 nan 8.290 nan 0.000 0.535 14 D N -0.549 119.722 120.400 -0.214 0.000 2.350 14 D HA 0.059 4.704 4.640 0.009 0.000 0.213 14 D C 0.898 177.068 176.300 -0.218 0.000 1.031 14 D CA 0.199 54.021 54.000 -0.296 0.000 0.861 14 D CB 0.246 40.660 40.800 -0.644 0.000 0.926 14 D HN -0.006 nan 8.370 nan 0.000 0.520 15 K N 0.381 120.684 120.400 -0.161 0.000 2.132 15 K HA 0.517 4.842 4.320 0.009 0.000 0.241 15 K C 0.944 177.467 176.600 -0.128 0.000 1.000 15 K CA -0.724 55.493 56.287 -0.116 0.000 0.911 15 K CB 0.615 33.031 32.500 -0.140 0.000 1.093 15 K HN 0.019 nan 8.250 nan 0.000 0.460 16 G N 1.813 110.527 108.800 -0.143 0.000 3.090 16 G HA2 0.049 4.015 3.960 0.009 0.000 0.259 16 G HA3 0.049 4.015 3.960 0.009 0.000 0.259 16 G C 0.627 175.384 174.900 -0.239 0.000 0.797 16 G CA -0.108 44.856 45.100 -0.226 0.000 2.032 16 G HN 0.603 nan 8.290 nan 0.000 0.614 17 Y N -1.006 119.207 120.300 -0.144 0.000 2.516 17 Y HA 0.064 4.619 4.550 0.009 0.000 0.291 17 Y C 1.899 177.757 175.900 -0.071 0.000 1.131 17 Y CA 0.381 58.403 58.100 -0.131 0.000 1.281 17 Y CB -0.471 37.909 38.460 -0.134 0.000 1.013 17 Y HN 0.351 nan 8.280 nan 0.000 0.554 18 N N 0.972 119.445 118.700 -0.378 0.000 2.148 18 N HA -0.024 4.721 4.740 0.009 0.000 0.186 18 N C 2.296 177.765 175.510 -0.068 0.000 1.031 18 N CA 1.081 54.048 53.050 -0.138 0.000 0.848 18 N CB -0.611 37.750 38.487 -0.210 0.000 1.005 18 N HN 0.467 nan 8.380 nan 0.000 0.427 19 G N 1.815 110.550 108.800 -0.108 0.000 2.574 19 G HA2 -0.308 3.657 3.960 0.009 0.000 0.220 19 G HA3 -0.308 3.657 3.960 0.009 0.000 0.220 19 G C 1.455 176.349 174.900 -0.009 0.000 1.173 19 G CA 1.078 46.147 45.100 -0.051 0.000 0.772 19 G HN 0.203 nan 8.290 nan 0.000 0.585 20 L N 1.319 122.533 121.223 -0.015 0.000 2.046 20 L HA 0.151 4.496 4.340 0.009 0.000 0.208 20 L C 3.108 180.040 176.870 0.102 0.000 1.077 20 L CA 2.254 57.115 54.840 0.036 0.000 0.747 20 L CB -0.709 41.328 42.059 -0.037 0.000 0.896 20 L HN 0.264 nan 8.230 nan 0.000 0.432 21 A N -0.835 122.037 122.820 0.086 0.000 1.978 21 A HA -0.247 4.078 4.320 0.009 0.000 0.220 21 A C 2.154 179.797 177.584 0.097 0.000 1.170 21 A CA 1.879 53.973 52.037 0.095 0.000 0.636 21 A CB -0.630 18.432 19.000 0.104 0.000 0.810 21 A HN 0.631 nan 8.150 nan 0.000 0.448 22 E N -0.431 119.817 120.200 0.081 0.000 2.110 22 E HA -0.124 4.231 4.350 0.009 0.000 0.193 22 E C 1.948 178.622 176.600 0.122 0.000 0.988 22 E CA 1.264 57.713 56.400 0.081 0.000 0.804 22 E CB -0.260 29.471 29.700 0.052 0.000 0.745 22 E HN 0.427 nan 8.360 nan 0.000 0.458 23 V N 0.681 120.684 119.914 0.148 0.000 2.343 23 V HA -0.206 3.919 4.120 0.009 0.000 0.247 23 V C 2.322 178.634 176.094 0.363 0.000 1.051 23 V CA 1.979 64.412 62.300 0.222 0.000 1.036 23 V CB -0.896 31.029 31.823 0.170 0.000 0.654 23 V HN 0.422 nan 8.190 nan 0.000 0.451 24 G N -0.708 108.299 108.800 0.345 0.000 2.471 24 G HA2 -0.206 3.759 3.960 0.009 0.000 0.219 24 G HA3 -0.206 3.759 3.960 0.009 0.000 0.219 24 G C 1.641 176.648 174.900 0.177 0.000 1.125 24 G CA 0.619 45.866 45.100 0.245 0.000 0.775 24 G HN 0.442 nan 8.290 nan 0.000 0.548 25 K N 0.292 120.778 120.400 0.144 0.000 2.057 25 K HA 0.075 4.400 4.320 0.009 0.000 0.206 25 K C 2.345 179.016 176.600 0.118 0.000 1.050 25 K CA 1.020 57.371 56.287 0.107 0.000 0.935 25 K CB -0.113 32.435 32.500 0.080 0.000 0.715 25 K HN 0.232 nan 8.250 nan 0.000 0.439 26 K N 0.100 120.597 120.400 0.162 0.000 1.987 26 K HA -0.222 4.104 4.320 0.009 0.000 0.216 26 K C 1.978 178.670 176.600 0.153 0.000 1.051 26 K CA 1.891 58.293 56.287 0.192 0.000 0.942 26 K CB -0.385 32.283 32.500 0.280 0.000 0.722 26 K HN 0.046 nan 8.250 nan 0.000 0.444 27 F N 2.142 122.034 119.950 -0.098 0.000 2.085 27 F HA -0.315 4.217 4.527 0.009 0.000 0.299 27 F C 2.383 178.073 175.800 -0.183 0.000 1.096 27 F CA 2.446 60.184 58.000 -0.437 0.000 1.227 27 F CB -0.272 38.531 39.000 -0.329 0.000 0.983 27 F HN 0.322 nan 8.300 nan 0.000 0.482 28 E N 0.200 120.404 120.200 0.007 0.000 2.106 28 E HA -0.262 4.093 4.350 0.009 0.000 0.192 28 E C 2.362 178.910 176.600 -0.086 0.000 0.984 28 E CA 1.176 57.545 56.400 -0.052 0.000 0.806 28 E CB -0.304 29.412 29.700 0.027 0.000 0.750 28 E HN 0.482 nan 8.360 nan 0.000 0.458 29 K N 0.368 120.748 120.400 -0.034 0.000 2.057 29 K HA -0.187 4.138 4.320 0.009 0.000 0.207 29 K C 1.316 177.891 176.600 -0.042 0.000 1.049 29 K CA 1.852 58.129 56.287 -0.017 0.000 0.931 29 K CB 0.005 32.520 32.500 0.025 0.000 0.714 29 K HN 0.080 nan 8.250 nan 0.000 0.440 30 D N -0.340 120.021 120.400 -0.066 0.000 2.162 30 D HA -0.052 4.593 4.640 0.009 0.000 0.203 30 D C 1.242 177.449 176.300 -0.155 0.000 0.967 30 D CA 1.267 55.230 54.000 -0.062 0.000 0.840 30 D CB 0.202 41.034 40.800 0.054 0.000 0.972 30 D HN 0.262 nan 8.370 nan 0.000 0.482 31 T N -1.721 112.644 114.554 -0.315 0.000 2.975 31 T HA 0.320 4.676 4.350 0.009 0.000 0.257 31 T C 1.414 175.974 174.700 -0.232 0.000 1.003 31 T CA 0.474 62.359 62.100 -0.359 0.000 0.932 31 T CB 1.362 69.749 68.868 -0.801 0.000 1.087 31 T HN 0.213 nan 8.240 nan 0.000 0.512 32 G N 1.935 110.624 108.800 -0.184 0.000 2.184 32 G HA2 -0.217 3.749 3.960 0.009 0.000 0.264 32 G HA3 -0.217 3.749 3.960 0.009 0.000 0.264 32 G C 0.062 174.915 174.900 -0.078 0.000 0.975 32 G CA -0.287 44.753 45.100 -0.101 0.000 0.642 32 G HN 0.470 nan 8.290 nan 0.000 0.536 33 I N 1.025 121.529 120.570 -0.110 0.000 2.371 33 I HA 0.268 4.443 4.170 0.009 0.000 0.290 33 I C 0.874 177.026 176.117 0.060 0.000 1.028 33 I CA -0.891 60.414 61.300 0.008 0.000 1.345 33 I CB 1.268 39.350 38.000 0.135 0.000 1.407 33 I HN 0.120 nan 8.210 nan 0.000 0.501 34 K N 5.305 125.727 120.400 0.036 0.000 2.379 34 K HA 0.321 4.646 4.320 0.009 0.000 0.284 34 K C -0.933 175.673 176.600 0.010 0.000 1.044 34 K CA -0.147 56.154 56.287 0.023 0.000 0.974 34 K CB 0.603 33.107 32.500 0.007 0.000 0.962 34 K HN 0.380 nan 8.250 nan 0.000 0.474 35 V N 3.930 123.839 119.914 -0.009 0.000 2.448 35 V HA 0.276 4.402 4.120 0.009 0.000 0.295 35 V C -0.448 175.608 176.094 -0.064 0.000 1.025 35 V CA -0.726 61.513 62.300 -0.102 0.000 0.859 35 V CB 1.943 33.632 31.823 -0.223 0.000 0.988 35 V HN 0.806 nan 8.190 nan 0.000 0.431 36 T N 4.333 118.852 114.554 -0.058 0.000 2.815 36 T HA 0.512 4.867 4.350 0.009 0.000 0.289 36 T C -0.396 174.315 174.700 0.018 0.000 1.000 36 T CA -0.358 61.738 62.100 -0.006 0.000 0.958 36 T CB 1.464 70.340 68.868 0.012 0.000 0.944 36 T HN 0.337 nan 8.240 nan 0.000 0.442 37 V N 4.309 124.246 119.914 0.039 0.000 2.394 37 V HA 0.448 4.574 4.120 0.009 0.000 0.282 37 V C 0.130 176.262 176.094 0.064 0.000 1.031 37 V CA -0.685 61.658 62.300 0.071 0.000 0.881 37 V CB 1.213 33.084 31.823 0.081 0.000 0.982 37 V HN 0.835 nan 8.190 nan 0.000 0.451 38 E N 2.686 122.928 120.200 0.071 0.000 2.256 38 E HA 0.551 4.906 4.350 0.009 0.000 0.267 38 E C -1.111 175.354 176.600 -0.224 0.000 0.892 38 E CA -0.801 55.520 56.400 -0.131 0.000 0.775 38 E CB 2.087 31.704 29.700 -0.138 0.000 1.207 38 E HN 0.997 nan 8.360 nan 0.000 0.420 39 H N -0.823 117.976 119.070 -0.453 0.000 2.336 39 H HA 0.337 4.899 4.556 0.009 0.000 0.230 39 H C -2.570 172.487 175.328 -0.452 0.000 1.426 39 H CA -2.238 53.525 56.048 -0.475 0.000 1.359 39 H CB -0.395 28.954 29.762 -0.688 0.000 1.555 39 H HN 0.164 nan 8.280 nan 0.000 0.512 40 P HA 0.038 nan 4.420 nan 0.000 0.271 40 P C 0.026 177.116 177.300 -0.349 0.000 1.218 40 P CA -0.192 62.571 63.100 -0.562 0.000 0.780 40 P CB 1.256 32.460 31.700 -0.828 0.000 0.901 41 D N 1.475 121.723 120.400 -0.254 0.000 2.423 41 D HA -0.011 4.635 4.640 0.009 0.000 0.238 41 D C 0.174 176.376 176.300 -0.163 0.000 1.142 41 D CA 0.350 54.254 54.000 -0.159 0.000 0.884 41 D CB 0.155 40.885 40.800 -0.118 0.000 1.199 41 D HN 0.253 nan 8.370 nan 0.000 0.438 42 K N 1.470 121.804 120.400 -0.111 0.000 3.156 42 K HA -0.213 4.112 4.320 0.009 0.000 0.266 42 K C 1.043 177.540 176.600 -0.172 0.000 0.966 42 K CA 0.461 56.670 56.287 -0.129 0.000 0.719 42 K CB -1.301 31.123 32.500 -0.127 0.000 1.333 42 K HN 0.441 nan 8.250 nan 0.000 0.468 43 L N -0.615 120.510 121.223 -0.163 0.000 2.275 43 L HA -0.123 4.223 4.340 0.009 0.000 0.215 43 L C 2.207 178.999 176.870 -0.130 0.000 1.119 43 L CA 1.810 56.577 54.840 -0.123 0.000 0.790 43 L CB -0.385 41.651 42.059 -0.040 0.000 0.919 43 L HN 0.344 nan 8.230 nan 0.000 0.443 44 E N 1.088 121.011 120.200 -0.462 0.000 2.274 44 E HA -0.214 4.142 4.350 0.009 0.000 0.194 44 E C 1.414 177.830 176.600 -0.307 0.000 0.996 44 E CA 1.468 57.448 56.400 -0.699 0.000 0.840 44 E CB -0.289 28.405 29.700 -1.676 0.000 0.772 44 E HN 0.829 nan 8.360 nan 0.000 0.491 45 E N 0.630 120.688 120.200 -0.237 0.000 2.166 45 E HA 0.019 4.374 4.350 0.009 0.000 0.192 45 E C 2.008 178.559 176.600 -0.081 0.000 0.967 45 E CA 0.073 56.381 56.400 -0.154 0.000 0.840 45 E CB 0.139 29.726 29.700 -0.188 0.000 0.795 45 E HN 0.086 nan 8.360 nan 0.000 0.470 46 K N 1.004 121.380 120.400 -0.040 0.000 2.057 46 K HA -0.116 4.209 4.320 0.009 0.000 0.206 46 K C 2.012 178.683 176.600 0.118 0.000 1.050 46 K CA 0.821 57.134 56.287 0.044 0.000 0.935 46 K CB -0.587 31.947 32.500 0.056 0.000 0.715 46 K HN 0.097 nan 8.250 nan 0.000 0.439 47 F N 3.846 123.827 119.950 0.052 0.000 2.043 47 F HA -0.178 4.354 4.527 0.008 0.000 0.297 47 F C -0.868 174.749 175.800 -0.306 0.000 1.121 47 F CA 1.670 59.589 58.000 -0.136 0.000 1.199 47 F CB -1.159 37.650 39.000 -0.319 0.000 0.968 47 F HN 0.026 nan 8.300 nan 0.000 0.478 48 P HA -0.175 nan 4.420 nan 0.000 0.220 48 P C 1.239 178.347 177.300 -0.319 0.000 1.148 48 P CA 1.655 64.505 63.100 -0.417 0.000 0.803 48 P CB -0.194 31.454 31.700 -0.086 0.000 0.782 49 Q N 0.099 119.773 119.800 -0.210 0.000 1.993 49 Q HA -0.112 4.233 4.340 0.009 0.000 0.202 49 Q C 2.359 178.240 176.000 -0.199 0.000 0.984 49 Q CA 2.234 57.941 55.803 -0.159 0.000 0.837 49 Q CB -0.779 27.903 28.738 -0.094 0.000 0.902 49 Q HN 0.200 nan 8.270 nan 0.000 0.423 50 V N -2.025 117.759 119.914 -0.217 0.000 2.427 50 V HA -0.080 4.045 4.120 0.009 0.000 0.248 50 V C 2.048 177.925 176.094 -0.361 0.000 1.051 50 V CA 1.683 63.846 62.300 -0.227 0.000 1.048 50 V CB -1.126 30.613 31.823 -0.140 0.000 0.666 50 V HN 0.301 nan 8.190 nan 0.000 0.456 51 A N 0.526 122.971 122.820 -0.624 0.000 2.067 51 A HA 0.224 4.549 4.320 0.009 0.000 0.219 51 A C 2.437 179.769 177.584 -0.419 0.000 1.158 51 A CA 1.774 53.397 52.037 -0.690 0.000 0.661 51 A CB -0.861 17.339 19.000 -1.334 0.000 0.801 51 A HN 0.972 nan 8.150 nan 0.000 0.452 52 A N -0.047 122.571 122.820 -0.337 0.000 1.972 52 A HA -0.073 4.252 4.320 0.009 0.000 0.219 52 A C 2.110 179.599 177.584 -0.158 0.000 1.169 52 A CA 2.046 53.959 52.037 -0.207 0.000 0.635 52 A CB -1.085 17.821 19.000 -0.156 0.000 0.810 52 A HN 0.701 nan 8.150 nan 0.000 0.446 53 T N -3.683 110.774 114.554 -0.161 0.000 3.235 53 T HA 0.420 4.775 4.350 0.009 0.000 0.251 53 T C 1.222 175.846 174.700 -0.126 0.000 1.060 53 T CA 0.810 62.837 62.100 -0.122 0.000 0.949 53 T CB -0.163 68.643 68.868 -0.103 0.000 1.020 53 T HN 1.601 nan 8.240 nan 0.000 0.564 54 G N 1.065 109.771 108.800 -0.156 0.000 2.168 54 G HA2 -0.225 3.741 3.960 0.009 0.000 0.257 54 G HA3 -0.225 3.741 3.960 0.009 0.000 0.257 54 G C -0.166 174.643 174.900 -0.153 0.000 0.997 54 G CA 0.274 45.288 45.100 -0.143 0.000 0.708 54 G HN 0.556 nan 8.290 nan 0.000 0.520 55 D N -0.238 120.049 120.400 -0.189 0.000 2.541 55 D HA 0.680 5.325 4.640 0.009 0.000 0.276 55 D C 1.111 177.243 176.300 -0.281 0.000 1.190 55 D CA 1.091 54.978 54.000 -0.189 0.000 1.095 55 D CB 0.543 41.258 40.800 -0.143 0.000 1.173 55 D HN 1.371 nan 8.370 nan 0.000 0.604 56 G N -0.179 108.443 108.800 -0.296 0.000 2.631 56 G HA2 -0.061 3.904 3.960 0.009 0.000 0.504 56 G HA3 -0.061 3.904 3.960 0.009 0.000 0.504 56 G C -2.758 171.847 174.900 -0.493 0.000 1.306 56 G CA -0.718 44.090 45.100 -0.487 0.000 0.897 56 G HN 0.412 nan 8.290 nan 0.000 0.520 57 P HA 0.285 nan 4.420 nan 0.000 0.274 57 P C 0.119 177.251 177.300 -0.281 0.000 1.246 57 P CA -0.097 62.624 63.100 -0.632 0.000 0.795 57 P CB 0.782 31.851 31.700 -1.051 0.000 1.006 58 D N 0.148 120.433 120.400 -0.192 0.000 2.144 58 D HA 0.012 4.657 4.640 0.009 0.000 0.200 58 D C 0.669 176.920 176.300 -0.082 0.000 0.978 58 D CA 1.512 55.446 54.000 -0.110 0.000 0.833 58 D CB 0.264 41.003 40.800 -0.102 0.000 0.961 58 D HN 0.360 nan 8.370 nan 0.000 0.470 59 I N 0.646 121.161 120.570 -0.091 0.000 2.533 59 I HA 0.269 4.445 4.170 0.009 0.000 0.290 59 I C -1.006 175.093 176.117 -0.031 0.000 1.056 59 I CA -0.928 60.347 61.300 -0.042 0.000 1.057 59 I CB 2.974 40.999 38.000 0.041 0.000 1.240 59 I HN -0.252 nan 8.210 nan 0.000 0.423 60 I N 6.151 126.644 120.570 -0.129 0.000 2.406 60 I HA 0.508 4.683 4.170 0.009 0.000 0.290 60 I C -1.487 174.746 176.117 0.193 0.000 0.999 60 I CA -0.046 61.202 61.300 -0.086 0.000 1.124 60 I CB 0.981 38.487 38.000 -0.824 0.000 1.289 60 I HN 0.212 nan 8.210 nan 0.000 0.441 61 F N 7.604 127.700 119.950 0.243 0.000 2.427 61 F HA 0.561 5.093 4.527 0.008 0.000 0.346 61 F C -0.375 175.705 175.800 0.468 0.000 1.120 61 F CA -0.186 58.008 58.000 0.324 0.000 1.033 61 F CB 1.147 40.261 39.000 0.190 0.000 1.126 61 F HN 0.440 nan 8.300 nan 0.000 0.462 62 W N 1.901 123.485 121.300 0.473 0.000 3.005 62 W HA 0.665 5.330 4.660 0.008 0.000 0.343 62 W C -1.213 175.449 176.519 0.238 0.000 1.243 62 W CA -1.301 56.233 57.345 0.316 0.000 1.186 62 W CB 1.680 31.314 29.460 0.290 0.000 1.453 62 W HN 0.633 nan 8.180 nan 0.000 0.575 63 A N 2.098 124.729 122.820 -0.316 0.000 2.466 63 A HA -0.002 4.324 4.320 0.009 0.000 0.238 63 A C 1.352 179.071 177.584 0.225 0.000 1.074 63 A CA 0.888 52.862 52.037 -0.105 0.000 0.774 63 A CB -0.133 18.669 19.000 -0.329 0.000 1.015 63 A HN 0.778 nan 8.150 nan 0.000 0.498 64 H N 1.192 120.297 119.070 0.058 0.000 2.491 64 H HA -0.142 4.420 4.556 0.009 0.000 0.290 64 H C 1.053 176.482 175.328 0.169 0.000 1.050 64 H CA 1.404 57.478 56.048 0.044 0.000 1.309 64 H CB -0.436 29.288 29.762 -0.065 0.000 1.392 64 H HN 0.827 nan 8.280 nan 0.000 0.554 65 D N 1.853 121.907 120.400 -0.577 0.000 2.228 65 D HA -0.214 4.431 4.640 0.009 0.000 0.203 65 D C 1.787 177.999 176.300 -0.146 0.000 0.988 65 D CA 0.783 54.538 54.000 -0.408 0.000 0.864 65 D CB -0.437 40.225 40.800 -0.230 0.000 0.928 65 D HN 0.410 nan 8.370 nan 0.000 0.469 66 R N -1.078 119.396 120.500 -0.044 0.000 2.276 66 R HA 0.100 4.446 4.340 0.009 0.000 0.196 66 R C 1.870 177.760 176.300 -0.683 0.000 0.961 66 R CA -0.016 55.854 56.100 -0.385 0.000 1.024 66 R CB -0.241 29.697 30.300 -0.604 0.000 0.940 66 R HN 0.190 nan 8.270 nan 0.000 0.480 67 F N 0.596 120.290 119.950 -0.427 0.000 2.325 67 F HA 0.031 4.563 4.527 0.009 0.000 0.299 67 F C 2.488 178.070 175.800 -0.363 0.000 1.090 67 F CA 1.174 58.985 58.000 -0.316 0.000 1.392 67 F CB -0.689 38.280 39.000 -0.052 0.000 1.053 67 F HN 0.090 nan 8.300 nan 0.000 0.521 68 G N -0.081 108.534 108.800 -0.310 0.000 2.440 68 G HA2 -0.222 3.743 3.960 0.009 0.000 0.218 68 G HA3 -0.222 3.743 3.960 0.009 0.000 0.218 68 G C 2.079 176.516 174.900 -0.771 0.000 1.154 68 G CA 0.946 45.552 45.100 -0.824 0.000 0.767 68 G HN 0.495 nan 8.290 nan 0.000 0.552 69 G N -0.058 108.464 108.800 -0.463 0.000 2.421 69 G HA2 -0.173 3.792 3.960 0.009 0.000 0.216 69 G HA3 -0.173 3.792 3.960 0.009 0.000 0.216 69 G C 1.629 176.453 174.900 -0.126 0.000 1.171 69 G CA 1.074 46.002 45.100 -0.287 0.000 0.775 69 G HN 0.387 nan 8.290 nan 0.000 0.543 70 Y N 1.423 121.621 120.300 -0.170 0.000 2.165 70 Y HA 0.008 4.564 4.550 0.009 0.000 0.286 70 Y C 3.140 179.001 175.900 -0.064 0.000 1.155 70 Y CA 0.184 58.223 58.100 -0.101 0.000 1.164 70 Y CB -1.244 37.145 38.460 -0.120 0.000 0.978 70 Y HN 0.270 nan 8.280 nan 0.000 0.513 71 A N -0.231 122.615 122.820 0.044 0.000 1.877 71 A HA -0.267 4.058 4.320 0.009 0.000 0.216 71 A C 2.218 179.874 177.584 0.120 0.000 1.186 71 A CA 1.875 53.959 52.037 0.079 0.000 0.620 71 A CB -0.813 18.241 19.000 0.090 0.000 0.822 71 A HN 0.382 nan 8.150 nan 0.000 0.443 72 Q N 0.418 120.244 119.800 0.044 0.000 2.112 72 Q HA -0.125 4.220 4.340 0.009 0.000 0.206 72 Q C 2.095 178.150 176.000 0.092 0.000 0.987 72 Q CA 2.226 58.120 55.803 0.151 0.000 0.858 72 Q CB -0.503 28.297 28.738 0.103 0.000 0.905 72 Q HN 0.577 nan 8.270 nan 0.000 0.420 73 S N -1.262 114.474 115.700 0.060 0.000 2.555 73 S HA 0.152 4.627 4.470 0.009 0.000 0.230 73 S C 1.160 175.781 174.600 0.036 0.000 0.978 73 S CA 0.668 58.894 58.200 0.043 0.000 0.934 73 S CB -0.097 63.124 63.200 0.035 0.000 0.766 73 S HN 0.683 nan 8.310 nan 0.000 0.533 74 G N 1.182 110.020 108.800 0.063 0.000 2.136 74 G HA2 -0.240 3.725 3.960 0.009 0.000 0.242 74 G HA3 -0.240 3.725 3.960 0.009 0.000 0.242 74 G C 0.550 175.471 174.900 0.035 0.000 0.989 74 G CA 0.373 45.505 45.100 0.053 0.000 0.682 74 G HN 0.517 nan 8.290 nan 0.000 0.522 75 L N -0.793 120.457 121.223 0.044 0.000 2.492 75 L HA 0.355 4.701 4.340 0.009 0.000 0.223 75 L C 1.298 178.231 176.870 0.105 0.000 1.132 75 L CA 0.443 55.291 54.840 0.012 0.000 0.850 75 L CB -0.089 41.929 42.059 -0.068 0.000 0.966 75 L HN 0.210 nan 8.230 nan 0.000 0.454 76 L N 0.278 121.581 121.223 0.133 0.000 2.329 76 L HA 0.573 4.918 4.340 0.009 0.000 0.279 76 L C 0.297 177.235 176.870 0.112 0.000 1.014 76 L CA -0.647 54.283 54.840 0.150 0.000 0.814 76 L CB 1.781 43.964 42.059 0.208 0.000 1.257 76 L HN -0.080 nan 8.230 nan 0.000 0.424 77 A N 2.501 125.378 122.820 0.096 0.000 2.425 77 A HA 0.164 4.489 4.320 0.009 0.000 0.249 77 A C 0.135 177.764 177.584 0.074 0.000 1.084 77 A CA -0.224 51.857 52.037 0.073 0.000 0.781 77 A CB 0.268 19.305 19.000 0.062 0.000 1.019 77 A HN 0.794 nan 8.150 nan 0.000 0.490 78 E N 0.932 121.167 120.200 0.058 0.000 2.413 78 E HA 0.284 4.639 4.350 0.009 0.000 0.263 78 E C -0.445 176.163 176.600 0.014 0.000 1.015 78 E CA -0.093 56.332 56.400 0.042 0.000 0.916 78 E CB 0.253 29.973 29.700 0.033 0.000 0.947 78 E HN 0.558 nan 8.360 nan 0.000 0.440 79 I N 0.599 121.152 120.570 -0.029 0.000 2.460 79 I HA 0.397 4.572 4.170 0.009 0.000 0.298 79 I C -0.623 175.444 176.117 -0.084 0.000 0.989 79 I CA -0.650 60.603 61.300 -0.077 0.000 1.173 79 I CB 2.191 40.032 38.000 -0.263 0.000 1.338 79 I HN 0.137 nan 8.210 nan 0.000 0.456 80 T N 5.893 120.421 114.554 -0.044 0.000 2.947 80 T HA 0.460 4.816 4.350 0.009 0.000 0.337 80 T C -2.547 172.142 174.700 -0.018 0.000 1.139 80 T CA -1.026 61.049 62.100 -0.042 0.000 0.992 80 T CB 0.537 69.395 68.868 -0.017 0.000 1.043 80 T HN 0.524 nan 8.240 nan 0.000 0.498 81 P HA 0.349 nan 4.420 nan 0.000 0.296 81 P C -0.599 176.712 177.300 0.018 0.000 1.306 81 P CA -0.667 62.471 63.100 0.063 0.000 0.818 81 P CB 1.061 32.917 31.700 0.260 0.000 0.969 82 D N 2.292 122.733 120.400 0.068 0.000 2.369 82 D HA -0.019 4.626 4.640 0.009 0.000 0.241 82 D C 1.202 177.520 176.300 0.031 0.000 1.271 82 D CA -0.311 53.710 54.000 0.034 0.000 0.942 82 D CB 0.670 41.500 40.800 0.050 0.000 1.129 82 D HN 0.095 nan 8.370 nan 0.000 0.476 83 K N 0.374 120.770 120.400 -0.007 0.000 2.103 83 K HA -0.156 4.169 4.320 0.009 0.000 0.207 83 K C 1.844 178.447 176.600 0.005 0.000 1.048 83 K CA 1.961 58.230 56.287 -0.030 0.000 0.930 83 K CB -0.841 31.642 32.500 -0.029 0.000 0.716 83 K HN 0.478 nan 8.250 nan 0.000 0.444 84 A N -0.105 122.743 122.820 0.047 0.000 1.877 84 A HA -0.113 4.213 4.320 0.009 0.000 0.216 84 A C 2.233 179.873 177.584 0.092 0.000 1.186 84 A CA 1.557 53.630 52.037 0.060 0.000 0.620 84 A CB -0.975 18.070 19.000 0.075 0.000 0.822 84 A HN 0.473 nan 8.150 nan 0.000 0.443 85 F N 0.580 120.559 119.950 0.049 0.000 2.102 85 F HA -0.222 4.310 4.527 0.009 0.000 0.298 85 F C 2.599 178.521 175.800 0.203 0.000 1.105 85 F CA 2.246 60.320 58.000 0.122 0.000 1.239 85 F CB -0.253 38.847 39.000 0.166 0.000 0.991 85 F HN 0.298 nan 8.300 nan 0.000 0.474 86 Q N -0.295 119.570 119.800 0.109 0.000 2.181 86 Q HA -0.228 4.117 4.340 0.009 0.000 0.205 86 Q C 1.652 177.711 176.000 0.097 0.000 0.980 86 Q CA 1.538 57.344 55.803 0.006 0.000 0.862 86 Q CB -0.269 28.206 28.738 -0.438 0.000 0.905 86 Q HN 0.400 nan 8.270 nan 0.000 0.429 87 D N 0.430 120.822 120.400 -0.013 0.000 2.264 87 D HA -0.095 4.550 4.640 0.009 0.000 0.208 87 D C 1.216 177.465 176.300 -0.085 0.000 0.966 87 D CA 0.958 54.941 54.000 -0.029 0.000 0.864 87 D CB 0.116 40.894 40.800 -0.036 0.000 0.933 87 D HN 0.197 nan 8.370 nan 0.000 0.499 88 K N -0.514 119.788 120.400 -0.163 0.000 2.366 88 K HA -0.004 4.321 4.320 0.009 0.000 0.198 88 K C 0.022 176.441 176.600 -0.302 0.000 1.044 88 K CA 0.256 56.388 56.287 -0.258 0.000 0.973 88 K CB 0.514 32.780 32.500 -0.389 0.000 0.767 88 K HN -0.000 nan 8.250 nan 0.000 0.475 89 L N 0.080 121.175 121.223 -0.213 0.000 2.342 89 L HA 0.289 4.634 4.340 0.009 0.000 0.271 89 L C -0.438 176.308 176.870 -0.207 0.000 1.008 89 L CA -0.965 53.694 54.840 -0.300 0.000 0.818 89 L CB 0.612 42.382 42.059 -0.482 0.000 1.296 89 L HN -0.066 nan 8.230 nan 0.000 0.427 90 Y N 2.759 122.972 120.300 -0.145 0.000 2.610 90 Y HA 0.031 4.587 4.550 0.009 0.000 0.332 90 Y C -1.198 174.710 175.900 0.013 0.000 1.201 90 Y CA -0.786 57.279 58.100 -0.059 0.000 1.465 90 Y CB -0.130 38.253 38.460 -0.129 0.000 1.283 90 Y HN 0.559 nan 8.280 nan 0.000 0.563 91 P HA -0.280 nan 4.420 nan 0.000 0.216 91 P C 1.419 178.894 177.300 0.291 0.000 1.154 91 P CA 1.910 65.210 63.100 0.332 0.000 0.865 91 P CB -0.156 31.707 31.700 0.272 0.000 0.789 92 F N -0.547 119.497 119.950 0.156 0.000 2.502 92 F HA -0.050 4.482 4.527 0.009 0.000 0.298 92 F C 1.818 177.631 175.800 0.023 0.000 1.111 92 F CA 1.389 59.435 58.000 0.078 0.000 1.445 92 F CB -1.970 37.051 39.000 0.035 0.000 1.081 92 F HN -0.100 nan 8.300 nan 0.000 0.558 93 T N -2.988 111.160 114.554 -0.676 0.000 2.857 93 T HA -0.180 4.175 4.350 0.009 0.000 0.266 93 T C 1.569 176.058 174.700 -0.351 0.000 1.048 93 T CA 1.186 62.910 62.100 -0.625 0.000 1.139 93 T CB -1.140 67.318 68.868 -0.682 0.000 0.874 93 T HN 0.559 nan 8.240 nan 0.000 0.455 94 W N 1.987 123.210 121.300 -0.130 0.000 2.418 94 W HA 0.099 4.764 4.660 0.009 0.000 0.292 94 W C 2.206 178.697 176.519 -0.047 0.000 1.213 94 W CA 0.326 57.627 57.345 -0.073 0.000 1.283 94 W CB -0.152 29.285 29.460 -0.038 0.000 1.119 94 W HN 0.196 nan 8.180 nan 0.000 0.542 95 D N 0.249 120.779 120.400 0.216 0.000 2.149 95 D HA -0.179 4.466 4.640 0.009 0.000 0.198 95 D C 2.194 178.547 176.300 0.088 0.000 0.990 95 D CA 1.774 55.869 54.000 0.158 0.000 0.839 95 D CB -0.806 40.093 40.800 0.166 0.000 0.948 95 D HN 0.137 nan 8.370 nan 0.000 0.460 96 A N 0.617 123.423 122.820 -0.023 0.000 2.076 96 A HA -0.117 4.208 4.320 0.009 0.000 0.220 96 A C 2.041 179.597 177.584 -0.046 0.000 1.160 96 A CA 1.534 53.458 52.037 -0.188 0.000 0.653 96 A CB -0.273 18.403 19.000 -0.541 0.000 0.801 96 A HN 0.255 nan 8.150 nan 0.000 0.455 97 V N -3.713 116.209 119.914 0.013 0.000 3.121 97 V HA 0.410 4.536 4.120 0.009 0.000 0.344 97 V C 0.364 176.542 176.094 0.141 0.000 1.390 97 V CA -0.421 61.908 62.300 0.049 0.000 1.177 97 V CB -0.659 31.135 31.823 -0.049 0.000 1.163 97 V HN 0.366 nan 8.190 nan 0.000 0.484 98 R N 0.999 121.600 120.500 0.168 0.000 2.255 98 R HA 0.510 4.856 4.340 0.009 0.000 0.326 98 R C -1.783 174.661 176.300 0.240 0.000 0.986 98 R CA -0.672 55.531 56.100 0.171 0.000 0.847 98 R CB 1.223 31.605 30.300 0.137 0.000 1.111 98 R HN 0.511 nan 8.270 nan 0.000 0.452 99 Y N 4.940 125.290 120.300 0.082 0.000 2.346 99 Y HA 0.199 4.754 4.550 0.008 0.000 0.332 99 Y C -0.643 175.295 175.900 0.064 0.000 0.985 99 Y CA -1.203 56.946 58.100 0.082 0.000 1.112 99 Y CB 1.239 39.754 38.460 0.092 0.000 1.170 99 Y HN 0.758 nan 8.280 nan 0.000 0.447 100 N N 4.360 122.703 118.700 -0.595 0.000 2.699 100 N HA -0.216 4.529 4.740 0.009 0.000 0.256 100 N C 1.118 176.543 175.510 -0.141 0.000 0.993 100 N CA 1.688 54.514 53.050 -0.374 0.000 0.759 100 N CB -1.061 37.180 38.487 -0.410 0.000 0.906 100 N HN 1.351 nan 8.380 nan 0.000 0.541 101 G N -1.482 107.277 108.800 -0.068 0.000 2.205 101 G HA2 -0.406 3.559 3.960 0.009 0.000 0.269 101 G HA3 -0.406 3.559 3.960 0.009 0.000 0.269 101 G C 0.261 175.159 174.900 -0.004 0.000 0.977 101 G CA 1.375 46.461 45.100 -0.023 0.000 0.652 101 G HN 0.589 nan 8.290 nan 0.000 0.539 102 K N -0.390 120.019 120.400 0.015 0.000 2.087 102 K HA 0.703 5.028 4.320 0.009 0.000 0.255 102 K C 0.425 177.067 176.600 0.069 0.000 0.988 102 K CA -0.805 55.504 56.287 0.036 0.000 0.915 102 K CB 1.269 33.803 32.500 0.057 0.000 1.043 102 K HN 0.125 nan 8.250 nan 0.000 0.457 103 L N 3.839 125.088 121.223 0.042 0.000 2.276 103 L HA 0.285 4.630 4.340 0.009 0.000 0.286 103 L C 0.816 177.722 176.870 0.060 0.000 1.061 103 L CA -0.103 54.774 54.840 0.063 0.000 0.807 103 L CB 0.546 42.613 42.059 0.014 0.000 1.177 103 L HN 0.702 nan 8.230 nan 0.000 0.429 104 I N -0.073 120.556 120.570 0.098 0.000 4.154 104 I HA 0.587 4.762 4.170 0.009 0.000 0.334 104 I C 0.490 176.667 176.117 0.101 0.000 1.371 104 I CA -0.135 61.242 61.300 0.129 0.000 1.110 104 I CB 0.530 38.662 38.000 0.221 0.000 1.085 104 I HN 0.479 nan 8.210 nan 0.000 0.398 105 A N 0.018 122.826 122.820 -0.021 0.000 2.599 105 A HA 0.721 5.047 4.320 0.009 0.000 0.290 105 A C -1.995 175.472 177.584 -0.195 0.000 1.101 105 A CA -0.465 51.501 52.037 -0.120 0.000 0.674 105 A CB 0.650 19.412 19.000 -0.397 0.000 1.277 105 A HN 0.130 nan 8.150 nan 0.000 0.419 106 Y N 0.740 120.958 120.300 -0.136 0.000 2.326 106 Y HA 0.482 5.037 4.550 0.009 0.000 0.337 106 Y C -2.129 173.579 175.900 -0.320 0.000 1.023 106 Y CA -1.970 56.032 58.100 -0.164 0.000 1.143 106 Y CB 1.087 39.496 38.460 -0.085 0.000 1.183 106 Y HN 0.390 nan 8.280 nan 0.000 0.485 107 P HA 0.145 nan 4.420 nan 0.000 0.279 107 P C -0.062 177.107 177.300 -0.219 0.000 1.239 107 P CA -0.029 62.868 63.100 -0.338 0.000 0.789 107 P CB 1.421 32.808 31.700 -0.521 0.000 0.933 108 I N 0.570 121.065 120.570 -0.126 0.000 3.345 108 I HA 0.368 4.543 4.170 0.009 0.000 0.258 108 I C 0.912 177.016 176.117 -0.022 0.000 1.134 108 I CA 0.362 61.645 61.300 -0.027 0.000 1.457 108 I CB -0.993 37.065 38.000 0.097 0.000 1.425 108 I HN 0.322 nan 8.210 nan 0.000 0.461 109 A N 0.631 123.440 122.820 -0.019 0.000 2.574 109 A HA 0.660 4.985 4.320 0.009 0.000 0.297 109 A C -1.188 176.398 177.584 0.002 0.000 1.062 109 A CA -0.369 51.674 52.037 0.010 0.000 0.686 109 A CB 1.652 20.686 19.000 0.056 0.000 1.285 109 A HN -0.131 nan 8.150 nan 0.000 0.403 110 V N 2.292 122.220 119.914 0.024 0.000 2.364 110 V HA 0.312 4.438 4.120 0.009 0.000 0.272 110 V C -0.114 176.048 176.094 0.113 0.000 1.036 110 V CA -0.183 62.163 62.300 0.077 0.000 0.880 110 V CB 0.631 32.529 31.823 0.126 0.000 0.991 110 V HN 0.862 nan 8.190 nan 0.000 0.460 111 E N 3.840 124.133 120.200 0.155 0.000 2.175 111 E HA 0.791 5.147 4.350 0.009 0.000 0.278 111 E C -0.282 176.447 176.600 0.214 0.000 0.969 111 E CA -0.526 55.992 56.400 0.197 0.000 0.796 111 E CB 2.206 32.105 29.700 0.332 0.000 1.104 111 E HN 0.767 nan 8.360 nan 0.000 0.395 112 A N 3.148 126.051 122.820 0.137 0.000 2.556 112 A HA 0.595 4.920 4.320 0.009 0.000 0.294 112 A C -0.914 176.685 177.584 0.026 0.000 1.091 112 A CA -0.776 51.334 52.037 0.122 0.000 0.704 112 A CB 0.962 20.027 19.000 0.109 0.000 1.300 112 A HN 0.559 nan 8.150 nan 0.000 0.406 113 L N 0.928 122.142 121.223 -0.014 0.000 2.439 113 L HA 0.594 4.939 4.340 0.009 0.000 0.261 113 L C 0.423 177.290 176.870 -0.006 0.000 1.153 113 L CA -0.125 54.682 54.840 -0.056 0.000 0.808 113 L CB 1.503 43.503 42.059 -0.100 0.000 1.126 113 L HN 0.744 nan 8.230 nan 0.000 0.460 114 S N 0.855 116.561 115.700 0.010 0.000 2.661 114 S HA 0.495 4.970 4.470 0.009 0.000 0.285 114 S C -1.069 173.530 174.600 -0.002 0.000 1.138 114 S CA -0.673 57.546 58.200 0.032 0.000 0.855 114 S CB 1.901 65.160 63.200 0.098 0.000 1.136 114 S HN 0.317 nan 8.310 nan 0.000 0.484 115 L N 2.040 123.250 121.223 -0.020 0.000 2.410 115 L HA 0.439 4.785 4.340 0.009 0.000 0.273 115 L C -1.191 175.713 176.870 0.056 0.000 1.144 115 L CA 0.566 55.384 54.840 -0.036 0.000 0.863 115 L CB -0.387 41.620 42.059 -0.087 0.000 1.140 115 L HN 0.486 nan 8.230 nan 0.000 0.463 116 I N 6.590 127.162 120.570 0.003 0.000 2.389 116 I HA 0.353 4.528 4.170 0.009 0.000 0.288 116 I C -0.890 175.299 176.117 0.120 0.000 0.999 116 I CA -0.618 60.685 61.300 0.004 0.000 1.129 116 I CB 1.049 38.883 38.000 -0.277 0.000 1.288 116 I HN 0.572 nan 8.210 nan 0.000 0.444 117 Y N 3.750 124.151 120.300 0.167 0.000 2.536 117 Y HA 0.522 5.077 4.550 0.009 0.000 0.347 117 Y C -0.373 175.783 175.900 0.426 0.000 1.000 117 Y CA -1.277 57.011 58.100 0.313 0.000 1.051 117 Y CB 1.078 39.611 38.460 0.122 0.000 1.259 117 Y HN 0.441 nan 8.280 nan 0.000 0.468 118 N N 3.542 122.434 118.700 0.320 0.000 2.508 118 N HA 0.053 4.798 4.740 0.009 0.000 0.253 118 N C 0.339 175.848 175.510 -0.002 0.000 1.145 118 N CA 0.128 53.183 53.050 0.009 0.000 0.973 118 N CB 0.637 39.011 38.487 -0.188 0.000 1.305 118 N HN 0.862 nan 8.380 nan 0.000 0.506 119 K N 1.540 121.838 120.400 -0.170 0.000 2.173 119 K HA -0.192 4.133 4.320 0.009 0.000 0.207 119 K C 0.433 177.043 176.600 0.016 0.000 1.046 119 K CA 1.343 57.568 56.287 -0.103 0.000 0.929 119 K CB 0.264 32.640 32.500 -0.206 0.000 0.720 119 K HN 0.499 nan 8.250 nan 0.000 0.453 120 D N 1.028 121.416 120.400 -0.019 0.000 2.087 120 D HA -0.131 4.514 4.640 0.009 0.000 0.210 120 D C 1.761 178.065 176.300 0.006 0.000 0.973 120 D CA 1.112 55.103 54.000 -0.014 0.000 0.882 120 D CB -0.470 40.308 40.800 -0.036 0.000 1.019 120 D HN 0.114 nan 8.370 nan 0.000 0.450 121 L N -1.105 120.116 121.223 -0.003 0.000 2.450 121 L HA 0.094 4.439 4.340 0.009 0.000 0.224 121 L C 0.651 177.542 176.870 0.036 0.000 1.149 121 L CA 1.035 55.879 54.840 0.007 0.000 0.816 121 L CB -0.785 41.268 42.059 -0.011 0.000 0.932 121 L HN -0.059 nan 8.230 nan 0.000 0.449 122 L N 0.239 121.507 121.223 0.074 0.000 2.480 122 L HA 0.486 4.831 4.340 0.009 0.000 0.253 122 L C -1.861 175.111 176.870 0.170 0.000 1.324 122 L CA -1.635 53.274 54.840 0.115 0.000 0.916 122 L CB 0.996 43.146 42.059 0.152 0.000 1.160 122 L HN -0.154 nan 8.230 nan 0.000 0.503 123 P HA -0.077 nan 4.420 nan 0.000 0.215 123 P C -0.387 176.985 177.300 0.119 0.000 1.157 123 P CA 1.249 64.412 63.100 0.106 0.000 0.868 123 P CB 0.213 31.941 31.700 0.048 0.000 0.788 124 N N -0.639 118.084 118.700 0.039 0.000 2.421 124 N HA 0.252 4.997 4.740 0.009 0.000 0.285 124 N C -2.400 173.019 175.510 -0.152 0.000 1.027 124 N CA -1.783 51.240 53.050 -0.044 0.000 0.918 124 N CB 0.498 38.956 38.487 -0.049 0.000 1.152 124 N HN 0.018 nan 8.380 nan 0.000 0.485 125 P HA 0.294 nan 4.420 nan 0.000 0.293 125 P C -2.607 174.535 177.300 -0.263 0.000 1.298 125 P CA -0.869 61.947 63.100 -0.475 0.000 0.757 125 P CB -0.243 30.950 31.700 -0.845 0.000 1.262 126 P HA 0.300 nan 4.420 nan 0.000 0.287 126 P C -0.076 177.110 177.300 -0.190 0.000 1.279 126 P CA -0.511 62.478 63.100 -0.183 0.000 0.867 126 P CB 1.623 33.217 31.700 -0.176 0.000 1.127 127 K N -0.190 120.130 120.400 -0.132 0.000 2.352 127 K HA 0.095 4.420 4.320 0.009 0.000 0.194 127 K C 0.312 176.859 176.600 -0.088 0.000 1.038 127 K CA 0.593 56.814 56.287 -0.109 0.000 1.023 127 K CB 0.327 32.782 32.500 -0.075 0.000 0.840 127 K HN 0.673 nan 8.250 nan 0.000 0.519 128 T N -4.402 110.101 114.554 -0.085 0.000 2.883 128 T HA 0.230 4.585 4.350 0.009 0.000 0.296 128 T C 0.135 174.810 174.700 -0.041 0.000 1.117 128 T CA -0.939 61.148 62.100 -0.022 0.000 1.006 128 T CB 0.569 69.449 68.868 0.019 0.000 1.191 128 T HN 0.187 nan 8.240 nan 0.000 0.508 129 W N 0.509 121.769 121.300 -0.066 0.000 2.388 129 W HA 0.121 4.788 4.660 0.013 0.000 0.294 129 W C 2.216 178.784 176.519 0.082 0.000 1.212 129 W CA 0.864 58.172 57.345 -0.062 0.000 1.271 129 W CB -0.360 28.882 29.460 -0.363 0.000 1.126 129 W HN 0.821 nan 8.180 nan 0.000 0.535 130 E N 0.593 120.934 120.200 0.235 0.000 2.136 130 E HA -0.263 4.092 4.350 0.009 0.000 0.202 130 E C 1.696 178.443 176.600 0.245 0.000 1.019 130 E CA 2.102 58.669 56.400 0.278 0.000 0.819 130 E CB -0.575 29.198 29.700 0.121 0.000 0.739 130 E HN 0.491 nan 8.360 nan 0.000 0.458 131 E N -0.138 120.144 120.200 0.136 0.000 2.511 131 E HA -0.022 4.334 4.350 0.009 0.000 0.196 131 E C 1.610 178.239 176.600 0.049 0.000 1.066 131 E CA 0.295 56.735 56.400 0.066 0.000 0.871 131 E CB -0.019 29.688 29.700 0.011 0.000 0.863 131 E HN 0.342 nan 8.360 nan 0.000 0.520 132 I N 1.111 121.745 120.570 0.107 0.000 2.480 132 I HA -0.054 4.121 4.170 0.009 0.000 0.251 132 I C -0.618 175.437 176.117 -0.103 0.000 1.124 132 I CA 0.255 61.579 61.300 0.040 0.000 1.444 132 I CB -1.088 36.982 38.000 0.116 0.000 1.098 132 I HN 0.017 nan 8.210 nan 0.000 0.428 133 P HA -0.118 nan 4.420 nan 0.000 0.216 133 P C 1.592 178.720 177.300 -0.286 0.000 1.153 133 P CA 1.601 64.294 63.100 -0.677 0.000 0.848 133 P CB 0.039 31.431 31.700 -0.514 0.000 0.787 134 A N -1.077 121.682 122.820 -0.100 0.000 1.972 134 A HA -0.157 4.168 4.320 0.009 0.000 0.219 134 A C 2.110 179.684 177.584 -0.017 0.000 1.169 134 A CA 1.269 53.290 52.037 -0.026 0.000 0.635 134 A CB -1.549 17.452 19.000 0.001 0.000 0.810 134 A HN 0.111 nan 8.150 nan 0.000 0.446 135 L N 0.176 121.382 121.223 -0.028 0.000 2.023 135 L HA -0.091 4.254 4.340 0.009 0.000 0.205 135 L C 2.054 178.929 176.870 0.007 0.000 1.073 135 L CA 2.547 57.382 54.840 -0.010 0.000 0.745 135 L CB -0.636 41.415 42.059 -0.014 0.000 0.900 135 L HN 0.520 nan 8.230 nan 0.000 0.435 136 D N -0.740 119.660 120.400 -0.000 0.000 2.182 136 D HA -0.270 4.375 4.640 0.009 0.000 0.201 136 D C 2.311 178.672 176.300 0.102 0.000 0.986 136 D CA 1.542 55.583 54.000 0.068 0.000 0.847 136 D CB -0.023 40.852 40.800 0.125 0.000 0.942 136 D HN 0.432 nan 8.370 nan 0.000 0.467 137 R N 0.668 121.223 120.500 0.091 0.000 2.073 137 R HA -0.111 4.234 4.340 0.009 0.000 0.229 137 R C 2.039 178.375 176.300 0.059 0.000 1.120 137 R CA 1.619 57.779 56.100 0.099 0.000 0.967 137 R CB -0.849 29.516 30.300 0.109 0.000 0.862 137 R HN 0.338 nan 8.270 nan 0.000 0.436 138 E N 0.767 120.991 120.200 0.040 0.000 2.478 138 E HA -0.132 4.223 4.350 0.009 0.000 0.198 138 E C 1.726 178.344 176.600 0.029 0.000 1.046 138 E CA 0.669 57.087 56.400 0.030 0.000 0.870 138 E CB -0.055 29.657 29.700 0.020 0.000 0.818 138 E HN 0.432 nan 8.360 nan 0.000 0.527 139 L N 0.584 121.829 121.223 0.037 0.000 2.463 139 L HA 0.073 4.419 4.340 0.009 0.000 0.219 139 L C 2.145 179.036 176.870 0.035 0.000 1.088 139 L CA 0.356 55.216 54.840 0.034 0.000 0.849 139 L CB 0.219 42.301 42.059 0.038 0.000 1.012 139 L HN -0.070 nan 8.230 nan 0.000 0.468 140 K N -0.126 120.301 120.400 0.044 0.000 2.439 140 K HA -0.007 4.318 4.320 0.009 0.000 0.197 140 K C 1.998 178.614 176.600 0.027 0.000 1.041 140 K CA 0.842 57.152 56.287 0.039 0.000 0.970 140 K CB 0.017 32.546 32.500 0.049 0.000 0.773 140 K HN 0.287 nan 8.250 nan 0.000 0.479 141 A N 1.966 124.801 122.820 0.025 0.000 1.902 141 A HA -0.162 4.163 4.320 0.009 0.000 0.217 141 A C 1.684 179.276 177.584 0.013 0.000 1.181 141 A CA 1.394 53.442 52.037 0.018 0.000 0.623 141 A CB -0.172 18.838 19.000 0.017 0.000 0.818 141 A HN 0.176 nan 8.150 nan 0.000 0.443 142 K N -0.762 119.645 120.400 0.013 0.000 2.546 142 K HA 0.262 4.587 4.320 0.009 0.000 0.198 142 K C 0.715 177.319 176.600 0.007 0.000 1.028 142 K CA 0.396 56.687 56.287 0.007 0.000 1.150 142 K CB -0.273 32.230 32.500 0.005 0.000 0.876 142 K HN 0.626 nan 8.250 nan 0.000 0.508 143 G N 2.155 110.961 108.800 0.011 0.000 2.295 143 G HA2 -0.259 3.706 3.960 0.009 0.000 0.287 143 G HA3 -0.259 3.706 3.960 0.009 0.000 0.287 143 G C -0.395 174.511 174.900 0.011 0.000 1.055 143 G CA 0.326 45.433 45.100 0.011 0.000 0.922 143 G HN 0.110 nan 8.290 nan 0.000 0.503 144 K N -0.507 119.904 120.400 0.018 0.000 2.395 144 K HA 0.801 5.126 4.320 0.009 0.000 0.245 144 K C 0.232 176.855 176.600 0.039 0.000 1.017 144 K CA -0.184 56.115 56.287 0.020 0.000 0.852 144 K CB 1.912 34.420 32.500 0.014 0.000 1.311 144 K HN 0.619 nan 8.250 nan 0.000 0.452 145 S N -1.344 114.385 115.700 0.048 0.000 2.607 145 S HA 0.602 5.077 4.470 0.009 0.000 0.303 145 S C 0.770 175.419 174.600 0.082 0.000 1.086 145 S CA -0.368 57.877 58.200 0.075 0.000 0.995 145 S CB 1.833 65.084 63.200 0.084 0.000 1.084 145 S HN 0.579 nan 8.310 nan 0.000 0.507 146 A N 0.566 123.443 122.820 0.095 0.000 1.897 146 A HA 0.381 4.706 4.320 0.009 0.000 0.215 146 A C 0.589 178.243 177.584 0.117 0.000 1.181 146 A CA 1.090 53.179 52.037 0.087 0.000 0.620 146 A CB -0.615 18.423 19.000 0.062 0.000 0.821 146 A HN 1.092 nan 8.150 nan 0.000 0.443 147 L N -1.223 120.090 121.223 0.149 0.000 2.493 147 L HA 0.674 5.019 4.340 0.009 0.000 0.265 147 L C -1.343 175.670 176.870 0.238 0.000 0.954 147 L CA -0.168 54.788 54.840 0.193 0.000 0.844 147 L CB 1.808 43.973 42.059 0.176 0.000 1.302 147 L HN 0.248 nan 8.230 nan 0.000 0.405 148 M N 6.104 125.860 119.600 0.261 0.000 2.271 148 M HA 0.565 5.051 4.480 0.009 0.000 0.285 148 M C -1.557 174.912 176.300 0.282 0.000 1.059 148 M CA -0.403 55.022 55.300 0.208 0.000 0.940 148 M CB 2.043 34.719 32.600 0.127 0.000 1.636 148 M HN 0.637 nan 8.290 nan 0.000 0.460 149 F N 0.548 120.514 119.950 0.027 0.000 2.711 149 F HA 0.565 5.097 4.527 0.008 0.000 0.313 149 F C -0.674 175.065 175.800 -0.101 0.000 1.141 149 F CA -1.359 56.611 58.000 -0.049 0.000 0.941 149 F CB 0.747 39.777 39.000 0.049 0.000 1.349 149 F HN 0.468 nan 8.300 nan 0.000 0.464 150 N N 1.647 120.159 118.700 -0.314 0.000 2.418 150 N HA 0.108 4.853 4.740 0.009 0.000 0.277 150 N C 0.052 175.392 175.510 -0.284 0.000 1.317 150 N CA 0.215 53.017 53.050 -0.413 0.000 0.922 150 N CB 0.231 38.270 38.487 -0.747 0.000 1.194 150 N HN 0.779 nan 8.380 nan 0.000 0.485 151 L N 2.337 123.398 121.223 -0.269 0.000 2.628 151 L HA 0.149 4.494 4.340 0.009 0.000 0.229 151 L C 1.421 178.303 176.870 0.021 0.000 1.137 151 L CA -0.013 54.740 54.840 -0.144 0.000 0.909 151 L CB 0.081 42.011 42.059 -0.216 0.000 1.137 151 L HN 0.400 nan 8.230 nan 0.000 0.470 152 Q N -0.282 119.545 119.800 0.045 0.000 2.396 152 Q HA 0.184 4.530 4.340 0.009 0.000 0.209 152 Q C 0.113 176.217 176.000 0.174 0.000 0.906 152 Q CA 0.518 56.377 55.803 0.092 0.000 0.927 152 Q CB 0.771 29.547 28.738 0.062 0.000 1.069 152 Q HN 0.327 nan 8.270 nan 0.000 0.523 153 E N 1.812 122.176 120.200 0.274 0.000 2.155 153 E HA 0.188 4.543 4.350 0.009 0.000 0.264 153 E C -1.871 175.051 176.600 0.537 0.000 0.886 153 E CA -2.025 54.618 56.400 0.404 0.000 0.752 153 E CB 1.948 31.967 29.700 0.531 0.000 1.133 153 E HN -0.098 nan 8.360 nan 0.000 0.414 154 P HA -0.173 nan 4.420 nan 0.000 0.225 154 P C 1.322 179.003 177.300 0.634 0.000 1.148 154 P CA 0.753 64.167 63.100 0.524 0.000 0.779 154 P CB 0.121 32.158 31.700 0.561 0.000 0.780 155 Y N 0.482 120.932 120.300 0.248 0.000 2.181 155 Y HA -0.232 4.322 4.550 0.008 0.000 0.284 155 Y C 1.902 177.915 175.900 0.188 0.000 1.179 155 Y CA 1.703 59.852 58.100 0.082 0.000 1.179 155 Y CB -1.083 37.163 38.460 -0.358 0.000 0.973 155 Y HN -0.189 nan 8.280 nan 0.000 0.519 156 F N -1.608 118.593 119.950 0.418 0.000 2.416 156 F HA -0.058 4.473 4.527 0.008 0.000 0.296 156 F C 2.310 178.360 175.800 0.416 0.000 1.099 156 F CA 1.462 59.697 58.000 0.392 0.000 1.427 156 F CB -0.526 38.846 39.000 0.620 0.000 1.079 156 F HN -0.134 nan 8.300 nan 0.000 0.536 157 T N -0.772 114.159 114.554 0.629 0.000 3.035 157 T HA -0.138 4.217 4.350 0.009 0.000 0.259 157 T C 1.819 176.667 174.700 0.247 0.000 1.078 157 T CA 0.255 62.620 62.100 0.441 0.000 1.132 157 T CB -0.347 68.753 68.868 0.386 0.000 0.900 157 T HN 0.456 nan 8.240 nan 0.000 0.480 158 W N 2.640 124.030 121.300 0.150 0.000 2.325 158 W HA -0.127 4.536 4.660 0.006 0.000 0.299 158 W C -1.690 174.789 176.519 -0.066 0.000 1.215 158 W CA 1.209 58.594 57.345 0.067 0.000 1.244 158 W CB -1.055 28.503 29.460 0.163 0.000 1.140 158 W HN 0.276 nan 8.180 nan 0.000 0.523 159 P HA -0.189 nan 4.420 nan 0.000 0.217 159 P C 1.782 178.938 177.300 -0.240 0.000 1.150 159 P CA 1.344 64.382 63.100 -0.102 0.000 0.832 159 P CB -0.397 31.309 31.700 0.010 0.000 0.787 160 L N -0.593 120.460 121.223 -0.284 0.000 2.046 160 L HA -0.094 4.251 4.340 0.009 0.000 0.208 160 L C 2.109 178.630 176.870 -0.581 0.000 1.077 160 L CA 1.706 56.217 54.840 -0.548 0.000 0.747 160 L CB -1.271 40.301 42.059 -0.813 0.000 0.896 160 L HN -0.113 nan 8.230 nan 0.000 0.432 161 I N -0.686 119.551 120.570 -0.556 0.000 2.567 161 I HA -0.239 3.936 4.170 0.009 0.000 0.257 161 I C 2.258 177.983 176.117 -0.653 0.000 1.184 161 I CA 1.052 61.992 61.300 -0.599 0.000 1.451 161 I CB -0.304 37.318 38.000 -0.631 0.000 1.089 161 I HN 0.345 nan 8.210 nan 0.000 0.441 162 A N 0.041 122.420 122.820 -0.735 0.000 2.044 162 A HA 0.221 4.546 4.320 0.009 0.000 0.213 162 A C 2.468 179.906 177.584 -0.244 0.000 1.169 162 A CA 0.814 52.517 52.037 -0.557 0.000 0.724 162 A CB -0.444 18.167 19.000 -0.648 0.000 0.840 162 A HN 0.321 nan 8.150 nan 0.000 0.463 163 A N 0.579 123.278 122.820 -0.202 0.000 1.893 163 A HA -0.337 3.988 4.320 0.009 0.000 0.222 163 A C 1.649 179.244 177.584 0.019 0.000 1.309 163 A CA 2.526 54.537 52.037 -0.043 0.000 0.681 163 A CB -0.799 18.216 19.000 0.024 0.000 0.842 163 A HN 0.410 nan 8.150 nan 0.000 0.468 164 D N -2.706 117.731 120.400 0.061 0.000 2.358 164 D HA 0.384 5.029 4.640 0.009 0.000 0.224 164 D C 0.874 177.187 176.300 0.022 0.000 1.123 164 D CA 1.187 55.221 54.000 0.057 0.000 0.833 164 D CB 0.118 40.996 40.800 0.131 0.000 0.946 164 D HN 0.726 nan 8.370 nan 0.000 0.505 165 G N -0.985 107.813 108.800 -0.003 0.000 2.205 165 G HA2 -0.118 3.847 3.960 0.009 0.000 0.180 165 G HA3 -0.118 3.847 3.960 0.009 0.000 0.180 165 G C 0.749 175.696 174.900 0.078 0.000 1.004 165 G CA -0.287 44.839 45.100 0.044 0.000 0.670 165 G HN 0.524 nan 8.290 nan 0.000 0.496 166 G N 0.455 109.209 108.800 -0.076 0.000 2.321 166 G HA2 0.561 4.527 3.960 0.009 0.000 0.237 166 G HA3 0.561 4.527 3.960 0.009 0.000 0.237 166 G C -0.059 174.815 174.900 -0.043 0.000 1.282 166 G CA 0.923 45.919 45.100 -0.173 0.000 0.886 166 G HN 1.601 nan 8.290 nan 0.000 0.528 167 Y N -0.855 119.442 120.300 -0.005 0.000 2.677 167 Y HA 0.775 5.333 4.550 0.013 0.000 0.334 167 Y C 0.620 176.715 175.900 0.325 0.000 1.154 167 Y CA -0.758 57.455 58.100 0.187 0.000 1.070 167 Y CB 0.827 39.380 38.460 0.156 0.000 1.294 167 Y HN 0.637 nan 8.280 nan 0.000 0.475 168 A N 0.899 123.980 122.820 0.435 0.000 2.250 168 A HA 0.474 4.799 4.320 0.009 0.000 0.222 168 A C -0.661 176.685 177.584 -0.397 0.000 1.768 168 A CA 0.394 52.299 52.037 -0.220 0.000 0.660 168 A CB -0.425 18.234 19.000 -0.568 0.000 1.318 168 A HN 0.551 nan 8.150 nan 0.000 0.527 169 F N 0.340 120.368 119.950 0.129 0.000 2.467 169 F HA 0.441 4.973 4.527 0.010 0.000 0.336 169 F C 0.244 176.352 175.800 0.513 0.000 1.123 169 F CA -0.809 57.343 58.000 0.253 0.000 0.964 169 F CB 1.548 40.587 39.000 0.064 0.000 1.136 169 F HN 0.178 nan 8.300 nan 0.000 0.447 170 K N 2.421 123.238 120.400 0.696 0.000 2.511 170 K HA -0.071 4.254 4.320 0.009 0.000 0.280 170 K C -1.200 175.619 176.600 0.365 0.000 1.008 170 K CA 0.133 56.629 56.287 0.348 0.000 1.050 170 K CB 0.267 32.877 32.500 0.183 0.000 0.889 170 K HN 0.635 nan 8.250 nan 0.000 0.484 171 Y N 3.782 124.125 120.300 0.072 0.000 2.454 171 Y HA 0.223 4.778 4.550 0.008 0.000 0.345 171 Y C -0.710 175.110 175.900 -0.133 0.000 0.970 171 Y CA -0.849 57.163 58.100 -0.146 0.000 1.204 171 Y CB 0.774 39.079 38.460 -0.258 0.000 1.122 171 Y HN 0.596 nan 8.280 nan 0.000 0.514 172 E N 4.202 124.103 120.200 -0.498 0.000 2.195 172 E HA 0.296 4.652 4.350 0.009 0.000 0.271 172 E C -0.625 175.638 176.600 -0.562 0.000 0.923 172 E CA -0.634 55.523 56.400 -0.404 0.000 0.790 172 E CB 0.549 30.145 29.700 -0.173 0.000 1.155 172 E HN 0.580 nan 8.360 nan 0.000 0.402 173 N N 3.606 122.062 118.700 -0.407 0.000 1.830 173 N HA -0.268 4.478 4.740 0.009 0.000 0.306 173 N C 0.692 176.025 175.510 -0.295 0.000 1.266 173 N CA 1.454 54.316 53.050 -0.314 0.000 0.920 173 N CB -0.282 38.104 38.487 -0.170 0.000 1.234 173 N HN 0.862 nan 8.380 nan 0.000 0.498 174 G N 0.967 109.553 108.800 -0.357 0.000 3.642 174 G HA2 -0.265 3.700 3.960 0.009 0.000 0.205 174 G HA3 -0.265 3.700 3.960 0.009 0.000 0.205 174 G C 0.023 174.848 174.900 -0.126 0.000 1.526 174 G CA 0.286 45.285 45.100 -0.169 0.000 1.097 174 G HN 0.581 nan 8.290 nan 0.000 0.596 175 K N -0.220 120.071 120.400 -0.181 0.000 2.346 175 K HA 0.665 4.990 4.320 0.009 0.000 0.238 175 K C -1.276 175.315 176.600 -0.016 0.000 1.039 175 K CA -0.800 55.489 56.287 0.004 0.000 0.861 175 K CB 1.579 34.102 32.500 0.039 0.000 1.278 175 K HN 0.177 nan 8.250 nan 0.000 0.460 176 Y N 0.858 121.286 120.300 0.213 0.000 2.326 176 Y HA 0.081 4.637 4.550 0.009 0.000 0.337 176 Y C 0.160 176.126 175.900 0.111 0.000 1.023 176 Y CA -0.339 57.901 58.100 0.232 0.000 1.143 176 Y CB 1.094 39.654 38.460 0.167 0.000 1.183 176 Y HN 0.464 nan 8.280 nan 0.000 0.485 177 D N 4.658 125.238 120.400 0.301 0.000 2.359 177 D HA 0.037 4.682 4.640 0.009 0.000 0.250 177 D C 1.153 177.608 176.300 0.259 0.000 1.264 177 D CA 0.035 54.167 54.000 0.220 0.000 0.911 177 D CB 0.382 41.297 40.800 0.192 0.000 1.056 177 D HN 0.644 nan 8.370 nan 0.000 0.499 178 I N 1.185 121.828 120.570 0.123 0.000 2.493 178 I HA -0.186 3.989 4.170 0.009 0.000 0.254 178 I C 1.312 177.585 176.117 0.259 0.000 1.160 178 I CA 0.670 62.009 61.300 0.065 0.000 1.445 178 I CB -0.102 37.807 38.000 -0.151 0.000 1.086 178 I HN 0.094 nan 8.210 nan 0.000 0.433 179 K N 0.852 121.368 120.400 0.193 0.000 2.217 179 K HA -0.054 4.272 4.320 0.009 0.000 0.202 179 K C 0.593 177.316 176.600 0.205 0.000 1.051 179 K CA 0.860 57.254 56.287 0.178 0.000 0.952 179 K CB -0.308 32.266 32.500 0.122 0.000 0.736 179 K HN 0.270 nan 8.250 nan 0.000 0.453 180 D N 1.544 122.096 120.400 0.254 0.000 2.441 180 D HA 0.107 4.752 4.640 0.009 0.000 0.221 180 D C -1.391 175.092 176.300 0.305 0.000 1.156 180 D CA -0.293 53.866 54.000 0.266 0.000 0.896 180 D CB 0.644 41.613 40.800 0.281 0.000 1.028 180 D HN -0.248 nan 8.370 nan 0.000 0.509 181 V N 3.695 123.679 119.914 0.117 0.000 2.378 181 V HA 0.429 4.554 4.120 0.009 0.000 0.288 181 V C 1.476 177.351 176.094 -0.366 0.000 1.016 181 V CA -0.608 61.635 62.300 -0.095 0.000 0.840 181 V CB 1.754 33.542 31.823 -0.058 0.000 0.994 181 V HN 0.639 nan 8.190 nan 0.000 0.431 182 G N 2.807 111.066 108.800 -0.901 0.000 2.744 182 G HA2 -0.050 3.916 3.960 0.009 0.000 0.211 182 G HA3 -0.050 3.916 3.960 0.009 0.000 0.211 182 G C 1.268 175.871 174.900 -0.495 0.000 1.143 182 G CA 0.971 45.281 45.100 -1.316 0.000 0.788 182 G HN 0.831 nan 8.290 nan 0.000 0.534 183 V N -0.673 119.110 119.914 -0.218 0.000 3.141 183 V HA 0.018 4.143 4.120 0.009 0.000 0.265 183 V C 1.437 177.476 176.094 -0.092 0.000 1.126 183 V CA 1.712 63.971 62.300 -0.068 0.000 1.141 183 V CB -0.100 31.758 31.823 0.059 0.000 0.743 183 V HN 0.388 nan 8.190 nan 0.000 0.492 184 D N 0.550 120.888 120.400 -0.103 0.000 2.479 184 D HA 0.053 4.698 4.640 0.009 0.000 0.218 184 D C 0.432 176.697 176.300 -0.060 0.000 1.177 184 D CA -0.230 53.729 54.000 -0.068 0.000 0.830 184 D CB -0.672 40.101 40.800 -0.044 0.000 1.014 184 D HN 0.658 nan 8.370 nan 0.000 0.503 185 N N 0.710 119.361 118.700 -0.082 0.000 2.326 185 N HA 0.144 4.890 4.740 0.009 0.000 0.239 185 N C 1.220 176.716 175.510 -0.023 0.000 1.301 185 N CA 0.242 53.270 53.050 -0.037 0.000 0.909 185 N CB 0.469 38.949 38.487 -0.012 0.000 1.156 185 N HN -0.058 nan 8.380 nan 0.000 0.462 186 A N -0.353 122.468 122.820 0.002 0.000 2.067 186 A HA 0.070 4.396 4.320 0.009 0.000 0.219 186 A C 1.987 179.580 177.584 0.015 0.000 1.158 186 A CA 1.465 53.507 52.037 0.010 0.000 0.661 186 A CB -1.444 17.567 19.000 0.018 0.000 0.801 186 A HN 0.815 nan 8.150 nan 0.000 0.452 187 G N -0.098 108.709 108.800 0.011 0.000 2.484 187 G HA2 -0.016 3.949 3.960 0.009 0.000 0.215 187 G HA3 -0.016 3.949 3.960 0.009 0.000 0.215 187 G C 1.827 176.703 174.900 -0.039 0.000 1.219 187 G CA 1.537 46.643 45.100 0.011 0.000 0.791 187 G HN 0.770 nan 8.290 nan 0.000 0.550 188 A N 0.966 123.727 122.820 -0.098 0.000 1.884 188 A HA -0.169 4.156 4.320 0.009 0.000 0.219 188 A C 2.321 179.837 177.584 -0.113 0.000 1.197 188 A CA 2.365 54.306 52.037 -0.160 0.000 0.637 188 A CB -0.545 18.359 19.000 -0.161 0.000 0.827 188 A HN 0.384 nan 8.150 nan 0.000 0.450 189 K N -0.668 119.698 120.400 -0.058 0.000 2.063 189 K HA -0.153 4.173 4.320 0.009 0.000 0.208 189 K C 2.373 178.969 176.600 -0.007 0.000 1.048 189 K CA 1.322 57.592 56.287 -0.029 0.000 0.928 189 K CB -0.408 32.087 32.500 -0.007 0.000 0.713 189 K HN 0.495 nan 8.250 nan 0.000 0.442 190 A N 1.348 124.188 122.820 0.032 0.000 1.855 190 A HA -0.069 4.256 4.320 0.009 0.000 0.215 190 A C 2.468 180.082 177.584 0.050 0.000 1.191 190 A CA 1.883 54.000 52.037 0.134 0.000 0.613 190 A CB -1.329 17.809 19.000 0.231 0.000 0.829 190 A HN 0.407 nan 8.150 nan 0.000 0.442 191 G N 0.130 108.827 108.800 -0.171 0.000 2.599 191 G HA2 -0.307 3.658 3.960 0.009 0.000 0.219 191 G HA3 -0.307 3.658 3.960 0.009 0.000 0.219 191 G C 1.523 176.180 174.900 -0.404 0.000 1.193 191 G CA 1.637 46.370 45.100 -0.611 0.000 0.778 191 G HN 0.667 nan 8.290 nan 0.000 0.589 192 L N -0.066 121.028 121.223 -0.215 0.000 2.179 192 L HA 0.174 4.519 4.340 0.009 0.000 0.208 192 L C 2.805 179.640 176.870 -0.058 0.000 1.096 192 L CA 2.559 57.324 54.840 -0.126 0.000 0.779 192 L CB -0.810 41.201 42.059 -0.080 0.000 0.922 192 L HN 0.238 nan 8.230 nan 0.000 0.443 193 T N -1.266 113.273 114.554 -0.025 0.000 2.788 193 T HA -0.236 4.120 4.350 0.009 0.000 0.268 193 T C 1.683 176.404 174.700 0.034 0.000 1.044 193 T CA 1.682 63.789 62.100 0.012 0.000 1.139 193 T CB -0.484 68.406 68.868 0.037 0.000 0.867 193 T HN 0.421 nan 8.240 nan 0.000 0.454 194 F N 1.313 121.205 119.950 -0.097 0.000 2.043 194 F HA -0.098 4.433 4.527 0.007 0.000 0.297 194 F C 1.950 177.707 175.800 -0.073 0.000 1.121 194 F CA 1.513 59.464 58.000 -0.081 0.000 1.199 194 F CB -0.676 38.183 39.000 -0.234 0.000 0.968 194 F HN 0.167 nan 8.300 nan 0.000 0.478 195 L N 0.055 121.286 121.223 0.014 0.000 2.042 195 L HA -0.169 4.176 4.340 0.009 0.000 0.210 195 L C 2.196 179.055 176.870 -0.018 0.000 1.076 195 L CA 1.623 56.471 54.840 0.012 0.000 0.749 195 L CB -1.019 41.050 42.059 0.017 0.000 0.893 195 L HN 0.103 nan 8.230 nan 0.000 0.432 196 V N -0.172 119.723 119.914 -0.032 0.000 2.407 196 V HA -0.266 3.859 4.120 0.009 0.000 0.248 196 V C 2.278 178.343 176.094 -0.050 0.000 1.055 196 V CA 1.841 64.123 62.300 -0.029 0.000 1.049 196 V CB -0.833 30.977 31.823 -0.021 0.000 0.662 196 V HN 0.462 nan 8.190 nan 0.000 0.455 197 D N 0.364 120.710 120.400 -0.091 0.000 2.097 197 D HA -0.129 4.516 4.640 0.009 0.000 0.195 197 D C 2.203 178.455 176.300 -0.080 0.000 0.989 197 D CA 1.198 55.135 54.000 -0.104 0.000 0.827 197 D CB -0.245 40.462 40.800 -0.155 0.000 0.966 197 D HN 0.345 nan 8.370 nan 0.000 0.456 198 L N 0.689 121.850 121.223 -0.104 0.000 2.137 198 L HA -0.200 4.145 4.340 0.009 0.000 0.213 198 L C 2.503 179.402 176.870 0.048 0.000 1.085 198 L CA 0.865 55.755 54.840 0.084 0.000 0.760 198 L CB -0.406 41.725 42.059 0.120 0.000 0.893 198 L HN 0.064 nan 8.230 nan 0.000 0.434 199 I N -0.513 120.056 120.570 -0.003 0.000 2.235 199 I HA -0.214 3.961 4.170 0.009 0.000 0.241 199 I C 2.482 178.564 176.117 -0.058 0.000 1.085 199 I CA 1.003 62.289 61.300 -0.024 0.000 1.378 199 I CB -0.272 37.717 38.000 -0.018 0.000 1.076 199 I HN 0.102 nan 8.210 nan 0.000 0.415 200 K N 1.260 121.627 120.400 -0.054 0.000 2.127 200 K HA -0.191 4.134 4.320 0.009 0.000 0.208 200 K C 0.765 177.310 176.600 -0.092 0.000 1.047 200 K CA 1.887 58.139 56.287 -0.058 0.000 0.927 200 K CB -0.340 32.134 32.500 -0.044 0.000 0.716 200 K HN 0.418 nan 8.250 nan 0.000 0.450 201 N N 0.554 119.172 118.700 -0.137 0.000 2.376 201 N HA 0.102 4.848 4.740 0.009 0.000 0.249 201 N C -1.032 174.165 175.510 -0.522 0.000 1.140 201 N CA -0.152 52.743 53.050 -0.258 0.000 0.870 201 N CB 0.590 38.967 38.487 -0.184 0.000 1.124 201 N HN 0.017 nan 8.380 nan 0.000 0.505 202 K N -0.168 120.050 120.400 -0.303 0.000 2.960 202 K HA -0.273 4.052 4.320 0.009 0.000 0.259 202 K C -0.080 176.369 176.600 -0.251 0.000 1.025 202 K CA 0.640 56.789 56.287 -0.230 0.000 0.756 202 K CB -1.444 30.960 32.500 -0.160 0.000 1.221 202 K HN 0.582 nan 8.250 nan 0.000 0.483 203 H N -0.675 118.407 119.070 0.019 0.000 2.470 203 H HA 0.142 4.703 4.556 0.008 0.000 0.289 203 H C 0.844 176.210 175.328 0.063 0.000 1.033 203 H CA 0.845 56.920 56.048 0.046 0.000 1.331 203 H CB 0.175 29.972 29.762 0.058 0.000 1.414 203 H HN 0.288 nan 8.280 nan 0.000 0.545 204 M N 0.696 120.369 119.600 0.121 0.000 2.446 204 M HA 0.200 4.685 4.480 0.009 0.000 0.294 204 M C -0.300 176.007 176.300 0.011 0.000 1.158 204 M CA -0.642 54.703 55.300 0.076 0.000 0.899 204 M CB 3.085 35.746 32.600 0.103 0.000 1.687 204 M HN -0.076 nan 8.290 nan 0.000 0.455 205 N N 0.957 119.653 118.700 -0.007 0.000 2.514 205 N HA 0.349 5.094 4.740 0.009 0.000 0.277 205 N C 0.332 175.817 175.510 -0.041 0.000 1.126 205 N CA 0.215 53.250 53.050 -0.024 0.000 0.978 205 N CB 1.908 40.383 38.487 -0.020 0.000 1.106 205 N HN 0.857 nan 8.380 nan 0.000 0.461 206 A N 2.639 125.437 122.820 -0.035 0.000 2.066 206 A HA -0.149 4.176 4.320 0.009 0.000 0.218 206 A C 0.906 178.466 177.584 -0.041 0.000 1.157 206 A CA 1.457 53.471 52.037 -0.038 0.000 0.670 206 A CB -0.223 18.762 19.000 -0.025 0.000 0.804 206 A HN 0.820 nan 8.150 nan 0.000 0.453 207 D N -1.618 118.762 120.400 -0.034 0.000 2.388 207 D HA 0.102 4.747 4.640 0.009 0.000 0.221 207 D C -0.020 176.256 176.300 -0.039 0.000 1.133 207 D CA -0.005 53.978 54.000 -0.029 0.000 0.831 207 D CB -0.870 39.922 40.800 -0.013 0.000 0.962 207 D HN 0.025 nan 8.370 nan 0.000 0.502 208 T N 1.841 116.356 114.554 -0.065 0.000 2.867 208 T HA 0.234 4.590 4.350 0.009 0.000 0.297 208 T C 0.037 174.682 174.700 -0.092 0.000 0.989 208 T CA 0.118 62.170 62.100 -0.080 0.000 1.159 208 T CB 0.663 69.461 68.868 -0.118 0.000 0.928 208 T HN 0.410 nan 8.240 nan 0.000 0.538 209 D N 1.540 121.906 120.400 -0.057 0.000 2.668 209 D HA 0.150 4.795 4.640 0.009 0.000 0.249 209 D C 1.035 177.310 176.300 -0.041 0.000 1.150 209 D CA -0.841 53.140 54.000 -0.032 0.000 1.090 209 D CB -0.039 40.775 40.800 0.023 0.000 1.244 209 D HN 0.363 nan 8.370 nan 0.000 0.636 210 Y N 0.088 120.330 120.300 -0.097 0.000 2.184 210 Y HA -0.117 4.438 4.550 0.008 0.000 0.290 210 Y C 2.562 178.445 175.900 -0.028 0.000 1.129 210 Y CA 2.846 60.884 58.100 -0.103 0.000 1.144 210 Y CB -0.223 38.204 38.460 -0.054 0.000 0.995 210 Y HN 0.402 nan 8.280 nan 0.000 0.513 211 S N -0.214 115.597 115.700 0.185 0.000 2.406 211 S HA -0.114 4.361 4.470 0.009 0.000 0.228 211 S C 1.941 176.560 174.600 0.032 0.000 1.020 211 S CA 1.061 59.343 58.200 0.137 0.000 0.965 211 S CB -0.648 62.642 63.200 0.151 0.000 0.798 211 S HN 0.416 nan 8.310 nan 0.000 0.488 212 I N 2.654 123.230 120.570 0.009 0.000 2.163 212 I HA -0.069 4.106 4.170 0.009 0.000 0.240 212 I C 3.124 179.230 176.117 -0.018 0.000 1.081 212 I CA 1.384 62.682 61.300 -0.003 0.000 1.353 212 I CB -1.799 36.196 38.000 -0.008 0.000 1.054 212 I HN 0.456 nan 8.210 nan 0.000 0.407 213 A N 0.304 123.085 122.820 -0.064 0.000 1.940 213 A HA -0.271 4.054 4.320 0.009 0.000 0.219 213 A C 2.345 179.904 177.584 -0.041 0.000 1.176 213 A CA 2.066 54.070 52.037 -0.055 0.000 0.631 213 A CB -0.694 18.238 19.000 -0.113 0.000 0.814 213 A HN 0.549 nan 8.150 nan 0.000 0.446 214 E N -0.251 119.872 120.200 -0.129 0.000 2.028 214 E HA -0.090 4.265 4.350 0.009 0.000 0.191 214 E C 2.177 178.804 176.600 0.046 0.000 0.988 214 E CA 1.043 57.400 56.400 -0.071 0.000 0.799 214 E CB -0.291 29.342 29.700 -0.113 0.000 0.755 214 E HN 0.509 nan 8.360 nan 0.000 0.447 215 A N 1.283 124.124 122.820 0.036 0.000 1.902 215 A HA -0.120 4.205 4.320 0.009 0.000 0.217 215 A C 2.412 180.022 177.584 0.043 0.000 1.181 215 A CA 1.913 53.975 52.037 0.043 0.000 0.623 215 A CB -0.886 18.134 19.000 0.034 0.000 0.818 215 A HN 0.437 nan 8.150 nan 0.000 0.443 216 A N -1.093 121.756 122.820 0.048 0.000 1.865 216 A HA -0.107 4.219 4.320 0.009 0.000 0.217 216 A C 2.079 179.699 177.584 0.059 0.000 1.191 216 A CA 1.689 53.755 52.037 0.048 0.000 0.623 216 A CB -0.844 18.189 19.000 0.055 0.000 0.826 216 A HN 0.602 nan 8.150 nan 0.000 0.444 217 F N 1.278 121.217 119.950 -0.019 0.000 2.069 217 F HA -0.241 4.291 4.527 0.009 0.000 0.298 217 F C 1.935 177.717 175.800 -0.030 0.000 1.113 217 F CA 2.277 60.264 58.000 -0.021 0.000 1.214 217 F CB -0.183 38.796 39.000 -0.035 0.000 0.978 217 F HN 0.233 nan 8.300 nan 0.000 0.474 218 N N 0.248 119.022 118.700 0.123 0.000 2.520 218 N HA -0.089 4.656 4.740 0.009 0.000 0.185 218 N C 0.755 176.241 175.510 -0.041 0.000 1.068 218 N CA 0.941 54.018 53.050 0.045 0.000 0.911 218 N CB -0.264 38.272 38.487 0.082 0.000 0.961 218 N HN 0.371 nan 8.380 nan 0.000 0.446 219 K N -0.269 120.097 120.400 -0.055 0.000 2.498 219 K HA 0.223 4.548 4.320 0.009 0.000 0.207 219 K C 0.514 177.055 176.600 -0.100 0.000 1.033 219 K CA -0.075 56.178 56.287 -0.058 0.000 1.138 219 K CB 0.411 32.895 32.500 -0.026 0.000 0.860 219 K HN 0.059 nan 8.250 nan 0.000 0.490 220 G N 1.982 110.669 108.800 -0.188 0.000 2.258 220 G HA2 -0.319 3.646 3.960 0.009 0.000 0.274 220 G HA3 -0.319 3.646 3.960 0.009 0.000 0.274 220 G C 0.457 175.270 174.900 -0.145 0.000 1.021 220 G CA 0.659 45.630 45.100 -0.214 0.000 0.798 220 G HN 0.512 nan 8.290 nan 0.000 0.507 221 E N -1.223 118.910 120.200 -0.112 0.000 2.385 221 E HA 0.159 4.515 4.350 0.009 0.000 0.194 221 E C 1.028 177.611 176.600 -0.028 0.000 1.013 221 E CA 0.978 57.347 56.400 -0.051 0.000 0.866 221 E CB 0.404 30.093 29.700 -0.019 0.000 0.832 221 E HN 0.333 nan 8.360 nan 0.000 0.500 222 T N -1.630 112.898 114.554 -0.044 0.000 2.993 222 T HA 0.449 4.804 4.350 0.009 0.000 0.312 222 T C 0.200 174.914 174.700 0.024 0.000 1.115 222 T CA -0.145 61.976 62.100 0.036 0.000 1.027 222 T CB 1.581 70.523 68.868 0.123 0.000 1.116 222 T HN -0.039 nan 8.240 nan 0.000 0.464 223 A N 4.537 127.404 122.820 0.078 0.000 1.969 223 A HA 0.341 4.666 4.320 0.009 0.000 0.218 223 A C 0.878 178.654 177.584 0.319 0.000 1.169 223 A CA 1.003 53.100 52.037 0.100 0.000 0.635 223 A CB -0.241 18.820 19.000 0.101 0.000 0.810 223 A HN 0.738 nan 8.150 nan 0.000 0.445 224 M N -2.343 117.484 119.600 0.378 0.000 2.619 224 M HA 0.519 5.005 4.480 0.009 0.000 0.297 224 M C -0.455 176.026 176.300 0.302 0.000 1.229 224 M CA -0.287 55.250 55.300 0.394 0.000 0.860 224 M CB 2.554 35.246 32.600 0.153 0.000 1.741 224 M HN 0.110 nan 8.290 nan 0.000 0.462 225 T N 0.600 115.164 114.554 0.017 0.000 2.762 225 T HA 0.778 5.133 4.350 0.009 0.000 0.301 225 T C -2.005 172.640 174.700 -0.091 0.000 1.299 225 T CA -0.551 61.526 62.100 -0.039 0.000 1.005 225 T CB 1.419 70.158 68.868 -0.214 0.000 1.377 225 T HN 0.574 nan 8.240 nan 0.000 0.504 226 I N 3.151 123.721 120.570 -0.001 0.000 2.465 226 I HA 0.596 4.772 4.170 0.009 0.000 0.291 226 I C -0.209 176.009 176.117 0.168 0.000 1.014 226 I CA -0.694 60.601 61.300 -0.008 0.000 1.093 226 I CB 1.895 39.794 38.000 -0.169 0.000 1.267 226 I HN 0.532 nan 8.210 nan 0.000 0.431 227 N N 2.493 121.251 118.700 0.095 0.000 3.261 227 N HA 0.506 5.252 4.740 0.009 0.000 0.248 227 N C -1.010 174.367 175.510 -0.222 0.000 1.498 227 N CA -0.376 52.741 53.050 0.112 0.000 0.884 227 N CB 2.256 40.739 38.487 -0.007 0.000 1.428 227 N HN 0.680 nan 8.380 nan 0.000 0.517 228 G N -0.030 108.271 108.800 -0.832 0.000 2.705 228 G HA2 0.489 4.454 3.960 0.009 0.000 0.299 228 G HA3 0.489 4.454 3.960 0.009 0.000 0.299 228 G C -1.973 171.924 174.900 -1.671 0.000 1.315 228 G CA -1.037 43.219 45.100 -1.406 0.000 1.045 228 G HN 0.313 nan 8.290 nan 0.000 0.517 229 P HA -0.100 nan 4.420 nan 0.000 0.217 229 P C 1.290 177.800 177.300 -1.317 0.000 1.148 229 P CA 1.605 63.524 63.100 -1.969 0.000 0.828 229 P CB 0.014 31.048 31.700 -1.109 0.000 0.783 230 W N -0.607 120.396 121.300 -0.496 0.000 2.465 230 W HA 0.152 4.817 4.660 0.008 0.000 0.268 230 W C 1.814 178.246 176.519 -0.145 0.000 1.242 230 W CA 0.814 58.008 57.345 -0.252 0.000 1.248 230 W CB -1.803 27.569 29.460 -0.146 0.000 1.118 230 W HN -0.154 nan 8.180 nan 0.000 0.587 231 A N 0.003 122.617 122.820 -0.343 0.000 2.123 231 A HA 0.044 4.369 4.320 0.009 0.000 0.214 231 A C 1.513 179.116 177.584 0.032 0.000 1.152 231 A CA 0.706 52.723 52.037 -0.033 0.000 0.728 231 A CB -1.160 17.784 19.000 -0.094 0.000 0.814 231 A HN 0.389 nan 8.150 nan 0.000 0.464 232 W N 0.187 121.427 121.300 -0.099 0.000 2.392 232 W HA -0.062 4.603 4.660 0.009 0.000 0.279 232 W C 2.587 179.081 176.519 -0.041 0.000 1.225 232 W CA 0.504 57.793 57.345 -0.094 0.000 1.233 232 W CB -1.435 28.052 29.460 0.045 0.000 1.122 232 W HN 0.380 nan 8.180 nan 0.000 0.561 233 S N 0.719 116.543 115.700 0.207 0.000 2.344 233 S HA -0.178 4.298 4.470 0.009 0.000 0.217 233 S C 1.737 176.396 174.600 0.099 0.000 1.033 233 S CA 1.693 59.981 58.200 0.147 0.000 1.017 233 S CB -0.362 62.900 63.200 0.104 0.000 0.941 233 S HN 0.149 nan 8.310 nan 0.000 0.430 234 N N 1.519 120.268 118.700 0.082 0.000 2.289 234 N HA 0.003 4.748 4.740 0.009 0.000 0.184 234 N C 1.607 177.142 175.510 0.042 0.000 1.016 234 N CA 1.009 54.098 53.050 0.065 0.000 0.872 234 N CB -0.508 38.028 38.487 0.081 0.000 0.973 234 N HN 0.526 nan 8.380 nan 0.000 0.433 235 I N 0.490 121.056 120.570 -0.007 0.000 2.286 235 I HA -0.177 3.999 4.170 0.009 0.000 0.245 235 I C 1.479 177.591 176.117 -0.009 0.000 1.104 235 I CA 0.860 62.102 61.300 -0.097 0.000 1.397 235 I CB -0.296 37.403 38.000 -0.503 0.000 1.072 235 I HN -0.087 nan 8.210 nan 0.000 0.417 236 D N 1.260 121.707 120.400 0.079 0.000 2.103 236 D HA -0.179 4.466 4.640 0.009 0.000 0.190 236 D C 2.233 178.590 176.300 0.095 0.000 0.997 236 D CA 2.061 56.153 54.000 0.153 0.000 0.833 236 D CB -0.670 40.225 40.800 0.158 0.000 0.961 236 D HN 0.242 nan 8.370 nan 0.000 0.447 237 T N 0.307 114.903 114.554 0.070 0.000 2.665 237 T HA -0.198 4.157 4.350 0.009 0.000 0.268 237 T C 2.007 176.733 174.700 0.043 0.000 1.035 237 T CA 2.137 64.268 62.100 0.052 0.000 1.151 237 T CB -0.478 68.417 68.868 0.045 0.000 0.862 237 T HN 0.266 nan 8.240 nan 0.000 0.438 238 S N 0.792 116.516 115.700 0.040 0.000 2.507 238 S HA -0.039 4.437 4.470 0.009 0.000 0.235 238 S C 1.238 175.854 174.600 0.025 0.000 0.988 238 S CA 0.963 59.179 58.200 0.027 0.000 0.944 238 S CB -0.433 62.779 63.200 0.021 0.000 0.762 238 S HN 0.353 nan 8.310 nan 0.000 0.526 239 K N 0.096 120.525 120.400 0.048 0.000 3.274 239 K HA -0.127 4.198 4.320 0.009 0.000 0.300 239 K C -0.590 176.036 176.600 0.043 0.000 1.230 239 K CA 0.669 56.986 56.287 0.050 0.000 0.884 239 K CB -2.306 30.209 32.500 0.026 0.000 1.242 239 K HN 0.460 nan 8.250 nan 0.000 0.467 240 V N 2.198 122.140 119.914 0.047 0.000 2.529 240 V HA -0.018 4.107 4.120 0.009 0.000 0.292 240 V C 1.240 177.414 176.094 0.132 0.000 1.028 240 V CA 0.003 62.315 62.300 0.021 0.000 1.074 240 V CB 1.029 32.807 31.823 -0.075 0.000 0.958 240 V HN 0.229 nan 8.190 nan 0.000 0.481 241 N N 5.245 123.972 118.700 0.044 0.000 2.406 241 N HA 0.076 4.822 4.740 0.009 0.000 0.269 241 N C -0.942 174.575 175.510 0.011 0.000 1.210 241 N CA -0.210 52.851 53.050 0.018 0.000 0.966 241 N CB 0.188 38.642 38.487 -0.054 0.000 1.293 241 N HN 0.681 nan 8.380 nan 0.000 0.491 242 Y N 0.639 120.854 120.300 -0.142 0.000 2.487 242 Y HA 0.763 5.319 4.550 0.009 0.000 0.337 242 Y C 0.161 175.830 175.900 -0.385 0.000 1.076 242 Y CA -1.460 56.521 58.100 -0.198 0.000 1.115 242 Y CB 0.667 39.140 38.460 0.022 0.000 1.235 242 Y HN 0.183 nan 8.280 nan 0.000 0.468 243 G N 1.210 109.628 108.800 -0.636 0.000 2.400 243 G HA2 0.557 4.522 3.960 0.009 0.000 0.333 243 G HA3 0.557 4.522 3.960 0.009 0.000 0.333 243 G C -1.767 173.080 174.900 -0.088 0.000 1.143 243 G CA -1.034 43.748 45.100 -0.529 0.000 0.914 243 G HN 0.663 nan 8.290 nan 0.000 0.480 244 V N 1.067 120.935 119.914 -0.077 0.000 2.370 244 V HA 0.722 4.847 4.120 0.009 0.000 0.283 244 V C 0.418 176.548 176.094 0.060 0.000 1.023 244 V CA -0.313 61.985 62.300 -0.003 0.000 0.857 244 V CB 1.011 32.715 31.823 -0.199 0.000 0.985 244 V HN 0.918 nan 8.190 nan 0.000 0.443 245 T N 2.927 117.540 114.554 0.099 0.000 2.681 245 T HA 0.446 4.801 4.350 0.009 0.000 0.296 245 T C -0.880 173.819 174.700 -0.002 0.000 1.157 245 T CA -0.349 61.778 62.100 0.044 0.000 1.025 245 T CB 1.929 70.818 68.868 0.036 0.000 1.441 245 T HN 0.378 nan 8.240 nan 0.000 0.504 246 V N 3.246 123.143 119.914 -0.029 0.000 2.617 246 V HA 0.251 4.376 4.120 0.009 0.000 0.304 246 V C 0.450 176.505 176.094 -0.064 0.000 1.040 246 V CA 0.164 62.444 62.300 -0.035 0.000 1.149 246 V CB -0.248 31.553 31.823 -0.035 0.000 0.914 246 V HN 0.658 nan 8.190 nan 0.000 0.487 247 L N 8.675 129.871 121.223 -0.044 0.000 2.499 247 L HA 0.178 4.523 4.340 0.009 0.000 0.281 247 L C -1.980 174.838 176.870 -0.086 0.000 1.234 247 L CA -1.129 53.670 54.840 -0.068 0.000 0.839 247 L CB -0.014 42.050 42.059 0.008 0.000 1.104 247 L HN 0.529 nan 8.230 nan 0.000 0.500 248 P HA 0.123 nan 4.420 nan 0.000 0.278 248 P C -0.461 176.879 177.300 0.066 0.000 1.238 248 P CA -0.551 62.439 63.100 -0.182 0.000 0.794 248 P CB 0.796 32.200 31.700 -0.493 0.000 0.955 249 T N -0.371 114.233 114.554 0.084 0.000 2.788 249 T HA 0.504 4.859 4.350 0.009 0.000 0.287 249 T C -0.695 174.187 174.700 0.303 0.000 1.007 249 T CA -0.210 61.981 62.100 0.151 0.000 1.005 249 T CB 0.156 69.051 68.868 0.047 0.000 1.012 249 T HN 0.271 nan 8.240 nan 0.000 0.530 250 F N 0.425 120.377 119.950 0.004 0.000 2.581 250 F HA 0.477 5.009 4.527 0.008 0.000 0.311 250 F C 0.242 175.969 175.800 -0.122 0.000 1.113 250 F CA -1.097 56.835 58.000 -0.114 0.000 0.935 250 F CB 1.522 40.349 39.000 -0.288 0.000 1.232 250 F HN 0.883 nan 8.300 nan 0.000 0.445 251 K N 4.216 124.017 120.400 -0.999 0.000 3.003 251 K HA -0.215 4.111 4.320 0.009 0.000 0.257 251 K C 0.904 177.324 176.600 -0.300 0.000 0.958 251 K CA 0.941 56.838 56.287 -0.649 0.000 0.707 251 K CB -1.804 30.246 32.500 -0.750 0.000 1.279 251 K HN 1.468 nan 8.250 nan 0.000 0.479 252 G N 0.081 108.766 108.800 -0.192 0.000 2.233 252 G HA2 -0.357 3.608 3.960 0.009 0.000 0.270 252 G HA3 -0.357 3.608 3.960 0.009 0.000 0.270 252 G C -0.064 174.797 174.900 -0.063 0.000 1.011 252 G CA 1.042 46.085 45.100 -0.095 0.000 0.762 252 G HN 0.473 nan 8.290 nan 0.000 0.511 253 Q N -0.078 119.691 119.800 -0.052 0.000 2.248 253 Q HA 0.604 4.949 4.340 0.009 0.000 0.263 253 Q C -2.285 173.730 176.000 0.025 0.000 1.007 253 Q CA -1.981 53.814 55.803 -0.014 0.000 0.877 253 Q CB 2.407 31.136 28.738 -0.015 0.000 1.315 253 Q HN 0.195 nan 8.270 nan 0.000 0.454 254 P HA 0.068 nan 4.420 nan 0.000 0.281 254 P C -0.831 176.493 177.300 0.041 0.000 1.252 254 P CA -0.222 62.897 63.100 0.032 0.000 0.778 254 P CB 1.096 32.806 31.700 0.015 0.000 0.895 255 S N 2.967 118.710 115.700 0.072 0.000 2.715 255 S HA -0.096 4.379 4.470 0.009 0.000 0.318 255 S C 0.392 175.003 174.600 0.019 0.000 1.242 255 S CA 0.594 58.828 58.200 0.056 0.000 1.044 255 S CB -0.497 62.771 63.200 0.113 0.000 0.760 255 S HN 0.309 nan 8.310 nan 0.000 0.501 256 K N 4.465 124.852 120.400 -0.022 0.000 2.530 256 K HA 0.276 4.601 4.320 0.009 0.000 0.230 256 K C -2.631 173.995 176.600 0.044 0.000 1.002 256 K CA -1.771 54.517 56.287 0.002 0.000 1.014 256 K CB 1.381 33.868 32.500 -0.022 0.000 1.286 256 K HN 0.360 nan 8.250 nan 0.000 0.480 257 P HA 0.026 nan 4.420 nan 0.000 0.276 257 P C -0.532 176.935 177.300 0.279 0.000 1.230 257 P CA -0.322 62.861 63.100 0.138 0.000 0.776 257 P CB 0.484 32.217 31.700 0.056 0.000 0.888 258 F N 2.445 122.566 119.950 0.286 0.000 2.543 258 F HA 0.043 4.575 4.527 0.008 0.000 0.375 258 F C 0.682 176.633 175.800 0.251 0.000 1.075 258 F CA -0.334 57.819 58.000 0.254 0.000 1.225 258 F CB 0.172 39.291 39.000 0.197 0.000 1.099 258 F HN 0.013 nan 8.300 nan 0.000 0.561 259 V N 4.271 124.478 119.914 0.489 0.000 2.465 259 V HA 0.609 4.734 4.120 0.009 0.000 0.279 259 V C 0.563 176.891 176.094 0.390 0.000 1.045 259 V CA -0.670 61.850 62.300 0.367 0.000 0.938 259 V CB 1.082 33.076 31.823 0.284 0.000 0.986 259 V HN 0.857 nan 8.190 nan 0.000 0.467 260 G N 2.995 112.004 108.800 0.347 0.000 2.420 260 G HA2 0.587 4.552 3.960 0.009 0.000 0.331 260 G HA3 0.587 4.552 3.960 0.009 0.000 0.331 260 G C -1.087 173.969 174.900 0.261 0.000 1.168 260 G CA -0.502 44.793 45.100 0.325 0.000 0.936 260 G HN 0.538 nan 8.290 nan 0.000 0.479 261 V N 3.322 123.440 119.914 0.340 0.000 2.311 261 V HA 0.179 4.304 4.120 0.009 0.000 0.275 261 V C 0.261 176.376 176.094 0.035 0.000 1.022 261 V CA -0.774 61.564 62.300 0.064 0.000 0.830 261 V CB 0.898 32.623 31.823 -0.164 0.000 1.012 261 V HN 0.723 nan 8.190 nan 0.000 0.452 262 L N 5.798 127.023 121.223 0.003 0.000 2.601 262 L HA 0.193 4.538 4.340 0.009 0.000 0.277 262 L C 0.336 177.177 176.870 -0.048 0.000 1.219 262 L CA 1.381 56.215 54.840 -0.010 0.000 0.915 262 L CB 0.249 42.325 42.059 0.028 0.000 1.160 262 L HN 0.724 nan 8.230 nan 0.000 0.494 263 S N 3.098 118.733 115.700 -0.108 0.000 2.595 263 S HA 0.897 5.372 4.470 0.009 0.000 0.281 263 S C -0.934 173.398 174.600 -0.447 0.000 1.117 263 S CA -0.274 57.711 58.200 -0.357 0.000 0.873 263 S CB 1.885 64.670 63.200 -0.692 0.000 1.108 263 S HN 0.937 nan 8.310 nan 0.000 0.477 264 A N 1.286 123.804 122.820 -0.503 0.000 2.363 264 A HA 0.775 5.100 4.320 0.009 0.000 0.296 264 A C 0.087 177.562 177.584 -0.182 0.000 1.237 264 A CA -0.552 51.107 52.037 -0.630 0.000 0.773 264 A CB 0.452 18.807 19.000 -1.076 0.000 1.153 264 A HN 0.902 nan 8.150 nan 0.000 0.473 265 G N 1.167 110.018 108.800 0.085 0.000 2.417 265 G HA2 0.599 4.565 3.960 0.009 0.000 0.334 265 G HA3 0.599 4.565 3.960 0.009 0.000 0.334 265 G C -0.618 174.329 174.900 0.078 0.000 1.150 265 G CA -0.653 44.595 45.100 0.246 0.000 0.923 265 G HN 0.661 nan 8.290 nan 0.000 0.485 266 I N 1.648 122.279 120.570 0.102 0.000 2.336 266 I HA 0.142 4.318 4.170 0.009 0.000 0.292 266 I C 0.145 176.305 176.117 0.070 0.000 0.991 266 I CA -0.958 60.382 61.300 0.067 0.000 1.227 266 I CB 1.506 39.560 38.000 0.090 0.000 1.366 266 I HN 0.321 nan 8.210 nan 0.000 0.466 267 N N 4.484 123.218 118.700 0.056 0.000 2.447 267 N HA 0.024 4.769 4.740 0.009 0.000 0.263 267 N C 0.891 176.430 175.510 0.050 0.000 1.226 267 N CA 0.325 53.434 53.050 0.100 0.000 0.906 267 N CB 1.487 40.008 38.487 0.057 0.000 1.060 267 N HN 0.811 nan 8.380 nan 0.000 0.468 268 A N 4.104 126.954 122.820 0.050 0.000 1.972 268 A HA -0.089 4.236 4.320 0.009 0.000 0.219 268 A C 1.871 179.450 177.584 -0.008 0.000 1.169 268 A CA 1.825 53.875 52.037 0.023 0.000 0.635 268 A CB -0.529 18.484 19.000 0.022 0.000 0.810 268 A HN 0.758 nan 8.150 nan 0.000 0.446 269 A N -0.807 121.991 122.820 -0.037 0.000 2.208 269 A HA 0.307 4.633 4.320 0.009 0.000 0.209 269 A C 1.384 178.939 177.584 -0.048 0.000 1.161 269 A CA 0.722 52.725 52.037 -0.055 0.000 0.782 269 A CB -0.491 18.452 19.000 -0.095 0.000 0.816 269 A HN 0.406 nan 8.150 nan 0.000 0.477 270 S N 0.713 116.392 115.700 -0.035 0.000 2.549 270 S HA 0.344 4.820 4.470 0.009 0.000 0.279 270 S C -1.752 172.836 174.600 -0.020 0.000 1.321 270 S CA -0.980 57.200 58.200 -0.033 0.000 1.054 270 S CB 0.766 63.949 63.200 -0.028 0.000 0.899 270 S HN 0.273 nan 8.310 nan 0.000 0.497 271 P HA 0.282 nan 4.420 nan 0.000 0.266 271 P C -0.518 176.780 177.300 -0.003 0.000 1.381 271 P CA -0.068 63.026 63.100 -0.011 0.000 0.940 271 P CB 0.033 31.723 31.700 -0.015 0.000 1.435 272 N N 0.273 118.969 118.700 -0.005 0.000 2.416 272 N HA 0.132 4.877 4.740 0.009 0.000 0.267 272 N C 0.962 176.479 175.510 0.013 0.000 1.294 272 N CA -0.264 52.789 53.050 0.006 0.000 0.891 272 N CB 0.626 39.110 38.487 -0.005 0.000 1.238 272 N HN 0.144 nan 8.380 nan 0.000 0.508 273 K N 0.854 121.265 120.400 0.018 0.000 2.103 273 K HA -0.185 4.140 4.320 0.009 0.000 0.207 273 K C 1.597 178.224 176.600 0.046 0.000 1.048 273 K CA 1.310 57.616 56.287 0.031 0.000 0.930 273 K CB 0.260 32.779 32.500 0.033 0.000 0.716 273 K HN 0.048 nan 8.250 nan 0.000 0.444 274 E N 1.273 121.501 120.200 0.047 0.000 2.072 274 E HA -0.092 4.263 4.350 0.009 0.000 0.191 274 E C 1.827 178.477 176.600 0.084 0.000 0.985 274 E CA 0.993 57.430 56.400 0.061 0.000 0.801 274 E CB -0.158 29.575 29.700 0.055 0.000 0.750 274 E HN 0.190 nan 8.360 nan 0.000 0.452 275 L N -0.249 121.029 121.223 0.090 0.000 2.083 275 L HA -0.144 4.202 4.340 0.009 0.000 0.209 275 L C 2.419 179.320 176.870 0.052 0.000 1.083 275 L CA 1.124 56.050 54.840 0.144 0.000 0.752 275 L CB -0.520 41.624 42.059 0.142 0.000 0.899 275 L HN 0.200 nan 8.230 nan 0.000 0.433 276 A N -0.271 122.552 122.820 0.005 0.000 1.933 276 A HA -0.250 4.075 4.320 0.009 0.000 0.218 276 A C 2.395 179.985 177.584 0.009 0.000 1.175 276 A CA 1.816 53.843 52.037 -0.016 0.000 0.628 276 A CB -0.393 18.607 19.000 0.000 0.000 0.814 276 A HN 0.306 nan 8.150 nan 0.000 0.444 277 K N -0.231 120.190 120.400 0.034 0.000 2.025 277 K HA -0.168 4.157 4.320 0.009 0.000 0.207 277 K C 1.925 178.499 176.600 -0.043 0.000 1.049 277 K CA 1.594 57.886 56.287 0.008 0.000 0.933 277 K CB -0.163 32.374 32.500 0.061 0.000 0.714 277 K HN 0.646 nan 8.250 nan 0.000 0.438 278 E N -0.142 120.098 120.200 0.067 0.000 2.058 278 E HA -0.216 4.139 4.350 0.009 0.000 0.194 278 E C 1.843 178.570 176.600 0.213 0.000 0.997 278 E CA 1.476 57.984 56.400 0.180 0.000 0.801 278 E CB -0.261 29.654 29.700 0.359 0.000 0.746 278 E HN 0.292 nan 8.360 nan 0.000 0.450 279 F N 1.548 121.409 119.950 -0.147 0.000 2.046 279 F HA -0.232 4.300 4.527 0.009 0.000 0.297 279 F C 2.017 177.734 175.800 -0.137 0.000 1.123 279 F CA 1.485 59.248 58.000 -0.395 0.000 1.199 279 F CB -0.137 38.322 39.000 -0.902 0.000 0.972 279 F HN -0.093 nan 8.300 nan 0.000 0.474 280 L N -0.006 121.069 121.223 -0.246 0.000 2.017 280 L HA -0.215 4.131 4.340 0.009 0.000 0.208 280 L C 2.450 179.041 176.870 -0.464 0.000 1.073 280 L CA 1.802 56.385 54.840 -0.428 0.000 0.745 280 L CB -0.751 40.957 42.059 -0.585 0.000 0.894 280 L HN 0.251 nan 8.230 nan 0.000 0.432 281 E N -0.291 119.633 120.200 -0.459 0.000 2.051 281 E HA -0.112 4.243 4.350 0.009 0.000 0.189 281 E C 1.698 178.237 176.600 -0.100 0.000 0.979 281 E CA 0.863 57.003 56.400 -0.432 0.000 0.803 281 E CB 0.022 29.338 29.700 -0.639 0.000 0.761 281 E HN 0.488 nan 8.360 nan 0.000 0.451 282 N N -0.689 117.975 118.700 -0.061 0.000 2.405 282 N HA -0.007 4.739 4.740 0.009 0.000 0.175 282 N C 1.008 176.346 175.510 -0.287 0.000 1.051 282 N CA 0.777 53.773 53.050 -0.090 0.000 0.899 282 N CB 0.246 38.729 38.487 -0.007 0.000 1.000 282 N HN 0.199 nan 8.380 nan 0.000 0.451 283 Y N -0.195 119.994 120.300 -0.184 0.000 2.569 283 Y HA 0.215 4.770 4.550 0.009 0.000 0.278 283 Y C 1.896 177.596 175.900 -0.333 0.000 1.130 283 Y CA -0.222 57.735 58.100 -0.238 0.000 1.280 283 Y CB -0.425 37.874 38.460 -0.267 0.000 1.379 283 Y HN -0.149 nan 8.280 nan 0.000 0.508 284 L N 0.163 121.164 121.223 -0.370 0.000 2.023 284 L HA 0.028 4.373 4.340 0.009 0.000 0.205 284 L C 0.790 177.576 176.870 -0.140 0.000 1.073 284 L CA 1.785 56.457 54.840 -0.281 0.000 0.745 284 L CB -0.522 41.360 42.059 -0.295 0.000 0.900 284 L HN 0.125 nan 8.230 nan 0.000 0.435 285 L N 1.141 122.308 121.223 -0.094 0.000 2.727 285 L HA 0.201 4.547 4.340 0.009 0.000 0.237 285 L C -0.081 176.783 176.870 -0.010 0.000 1.370 285 L CA -0.127 54.709 54.840 -0.007 0.000 1.248 285 L CB -1.082 41.057 42.059 0.134 0.000 1.556 285 L HN 0.382 nan 8.230 nan 0.000 0.420 286 T N -6.288 108.221 114.554 -0.076 0.000 2.901 286 T HA 0.282 4.637 4.350 0.009 0.000 0.293 286 T C 0.657 175.270 174.700 -0.144 0.000 1.084 286 T CA -0.872 61.177 62.100 -0.086 0.000 1.008 286 T CB 1.957 70.762 68.868 -0.105 0.000 1.170 286 T HN -0.014 nan 8.240 nan 0.000 0.509 287 D N 0.718 121.048 120.400 -0.116 0.000 2.133 287 D HA -0.154 4.492 4.640 0.009 0.000 0.195 287 D C 2.059 178.158 176.300 -0.334 0.000 0.997 287 D CA 1.756 55.643 54.000 -0.187 0.000 0.840 287 D CB 0.108 40.900 40.800 -0.012 0.000 0.947 287 D HN 0.858 nan 8.370 nan 0.000 0.452 288 E N 0.623 120.709 120.200 -0.189 0.000 2.170 288 E HA -0.038 4.318 4.350 0.009 0.000 0.191 288 E C 2.241 178.752 176.600 -0.148 0.000 0.981 288 E CA 1.018 57.328 56.400 -0.151 0.000 0.830 288 E CB -0.858 28.796 29.700 -0.075 0.000 0.775 288 E HN 0.212 nan 8.360 nan 0.000 0.470 289 G N 2.399 111.113 108.800 -0.144 0.000 2.459 289 G HA2 -0.212 3.753 3.960 0.009 0.000 0.217 289 G HA3 -0.212 3.753 3.960 0.009 0.000 0.217 289 G C 1.832 176.640 174.900 -0.154 0.000 1.183 289 G CA 1.248 46.277 45.100 -0.117 0.000 0.776 289 G HN 0.222 nan 8.290 nan 0.000 0.552 290 L N 0.042 121.113 121.223 -0.253 0.000 2.109 290 L HA 0.039 4.384 4.340 0.009 0.000 0.207 290 L C 2.708 179.344 176.870 -0.391 0.000 1.086 290 L CA 1.150 55.816 54.840 -0.290 0.000 0.760 290 L CB -0.419 41.455 42.059 -0.309 0.000 0.910 290 L HN 0.331 nan 8.230 nan 0.000 0.437 291 E N 0.805 120.625 120.200 -0.633 0.000 2.118 291 E HA -0.266 4.089 4.350 0.009 0.000 0.195 291 E C 2.222 178.769 176.600 -0.089 0.000 0.992 291 E CA 1.301 57.493 56.400 -0.347 0.000 0.804 291 E CB 0.043 29.600 29.700 -0.237 0.000 0.741 291 E HN 0.469 nan 8.360 nan 0.000 0.458 292 A N 0.354 123.116 122.820 -0.096 0.000 1.902 292 A HA -0.132 4.193 4.320 0.009 0.000 0.217 292 A C 2.374 179.941 177.584 -0.028 0.000 1.181 292 A CA 1.446 53.460 52.037 -0.038 0.000 0.623 292 A CB -0.539 18.445 19.000 -0.027 0.000 0.818 292 A HN 0.223 nan 8.150 nan 0.000 0.443 293 V N 0.360 120.251 119.914 -0.039 0.000 2.323 293 V HA -0.222 3.903 4.120 0.009 0.000 0.244 293 V C 2.348 178.438 176.094 -0.005 0.000 1.041 293 V CA 2.224 64.503 62.300 -0.034 0.000 1.025 293 V CB -1.057 30.745 31.823 -0.035 0.000 0.656 293 V HN 0.737 nan 8.190 nan 0.000 0.451 294 N N -0.031 118.690 118.700 0.034 0.000 2.223 294 N HA -0.186 4.559 4.740 0.009 0.000 0.185 294 N C 1.753 177.321 175.510 0.098 0.000 1.016 294 N CA 1.219 54.331 53.050 0.105 0.000 0.863 294 N CB -0.090 38.541 38.487 0.239 0.000 0.983 294 N HN 0.402 nan 8.380 nan 0.000 0.429 295 K N -0.364 120.079 120.400 0.070 0.000 2.217 295 K HA -0.082 4.243 4.320 0.009 0.000 0.202 295 K C 1.232 177.850 176.600 0.030 0.000 1.051 295 K CA 0.888 57.213 56.287 0.063 0.000 0.952 295 K CB 0.016 32.546 32.500 0.051 0.000 0.736 295 K HN 0.233 nan 8.250 nan 0.000 0.453 296 D N 0.641 121.037 120.400 -0.007 0.000 2.077 296 D HA -0.068 4.578 4.640 0.009 0.000 0.197 296 D C -0.139 176.139 176.300 -0.037 0.000 0.983 296 D CA 1.374 55.341 54.000 -0.056 0.000 0.841 296 D CB 0.423 41.149 40.800 -0.123 0.000 0.992 296 D HN -0.187 nan 8.370 nan 0.000 0.450 297 K N 0.239 120.624 120.400 -0.026 0.000 2.535 297 K HA 0.391 4.716 4.320 0.009 0.000 0.250 297 K C -2.677 173.943 176.600 0.033 0.000 0.948 297 K CA -2.096 54.200 56.287 0.014 0.000 0.796 297 K CB 1.988 34.489 32.500 0.001 0.000 1.216 297 K HN -0.023 nan 8.250 nan 0.000 0.432 298 P HA 0.132 nan 4.420 nan 0.000 0.264 298 P C 0.684 177.960 177.300 -0.039 0.000 1.193 298 P CA -0.045 63.063 63.100 0.014 0.000 0.763 298 P CB 0.565 32.262 31.700 -0.005 0.000 0.810 299 L N 2.110 123.351 121.223 0.029 0.000 2.395 299 L HA 0.104 4.449 4.340 0.009 0.000 0.218 299 L C 1.502 178.381 176.870 0.015 0.000 1.130 299 L CA 1.081 55.951 54.840 0.050 0.000 0.826 299 L CB -0.843 41.275 42.059 0.098 0.000 0.941 299 L HN 0.742 nan 8.230 nan 0.000 0.451 300 G N -0.123 108.642 108.800 -0.058 0.000 2.484 300 G HA2 -0.216 3.749 3.960 0.009 0.000 0.225 300 G HA3 -0.216 3.749 3.960 0.009 0.000 0.225 300 G C -0.154 174.777 174.900 0.053 0.000 1.250 300 G CA -0.357 44.717 45.100 -0.044 0.000 0.926 300 G HN 0.375 nan 8.290 nan 0.000 0.581 301 A N 0.532 123.390 122.820 0.064 0.000 2.437 301 A HA 0.667 4.993 4.320 0.009 0.000 0.303 301 A C 1.090 178.712 177.584 0.063 0.000 1.324 301 A CA 0.661 52.734 52.037 0.060 0.000 0.983 301 A CB -0.568 18.465 19.000 0.055 0.000 1.142 301 A HN 2.317 nan 8.150 nan 0.000 0.541 302 V N 0.589 120.558 119.914 0.092 0.000 3.237 302 V HA 0.443 4.568 4.120 0.009 0.000 0.305 302 V C 1.279 177.442 176.094 0.116 0.000 1.096 302 V CA 0.395 62.764 62.300 0.114 0.000 1.130 302 V CB 0.480 32.428 31.823 0.208 0.000 1.048 302 V HN 1.042 nan 8.190 nan 0.000 0.484 303 A N 2.679 125.519 122.820 0.034 0.000 1.970 303 A HA 0.207 4.533 4.320 0.009 0.000 0.216 303 A C 1.233 178.795 177.584 -0.037 0.000 1.170 303 A CA 0.516 52.538 52.037 -0.025 0.000 0.645 303 A CB -0.497 18.364 19.000 -0.231 0.000 0.816 303 A HN 0.950 nan 8.150 nan 0.000 0.447 304 L N 1.241 122.446 121.223 -0.030 0.000 2.530 304 L HA 0.100 4.445 4.340 0.009 0.000 0.273 304 L C 1.132 177.985 176.870 -0.029 0.000 1.141 304 L CA 0.256 55.054 54.840 -0.069 0.000 0.905 304 L CB 0.339 42.394 42.059 -0.007 0.000 1.202 304 L HN 0.279 nan 8.230 nan 0.000 0.473 305 K N 1.458 121.715 120.400 -0.238 0.000 2.097 305 K HA -0.170 4.155 4.320 0.009 0.000 0.206 305 K C 2.038 178.623 176.600 -0.025 0.000 1.049 305 K CA 1.536 57.681 56.287 -0.238 0.000 0.933 305 K CB -0.167 32.070 32.500 -0.439 0.000 0.717 305 K HN 0.860 nan 8.250 nan 0.000 0.442 306 S N 0.721 116.410 115.700 -0.018 0.000 2.345 306 S HA -0.227 4.249 4.470 0.009 0.000 0.220 306 S C 2.123 176.791 174.600 0.113 0.000 1.031 306 S CA 0.876 59.097 58.200 0.036 0.000 0.996 306 S CB -0.783 62.430 63.200 0.022 0.000 0.882 306 S HN 0.329 nan 8.310 nan 0.000 0.445 307 Y N 2.692 122.991 120.300 -0.003 0.000 2.128 307 Y HA -0.089 4.466 4.550 0.009 0.000 0.284 307 Y C 2.591 178.521 175.900 0.050 0.000 1.154 307 Y CA 2.017 60.128 58.100 0.020 0.000 1.149 307 Y CB -0.882 37.587 38.460 0.014 0.000 0.976 307 Y HN 0.397 nan 8.280 nan 0.000 0.505 308 E N 0.719 120.931 120.200 0.019 0.000 2.209 308 E HA -0.259 4.096 4.350 0.009 0.000 0.196 308 E C 2.078 178.663 176.600 -0.025 0.000 0.993 308 E CA 1.556 57.952 56.400 -0.006 0.000 0.819 308 E CB -0.363 29.458 29.700 0.202 0.000 0.745 308 E HN 0.662 nan 8.360 nan 0.000 0.477 309 E N 0.536 120.742 120.200 0.010 0.000 2.048 309 E HA -0.306 4.049 4.350 0.009 0.000 0.202 309 E C 1.823 178.400 176.600 -0.040 0.000 1.021 309 E CA 2.055 58.459 56.400 0.008 0.000 0.825 309 E CB -0.173 29.541 29.700 0.022 0.000 0.756 309 E HN 0.453 nan 8.360 nan 0.000 0.454 310 E N 0.415 120.565 120.200 -0.084 0.000 2.035 310 E HA -0.252 4.103 4.350 0.009 0.000 0.204 310 E C 2.389 178.908 176.600 -0.136 0.000 1.025 310 E CA 1.797 58.129 56.400 -0.115 0.000 0.835 310 E CB -0.405 29.190 29.700 -0.174 0.000 0.764 310 E HN 0.377 nan 8.360 nan 0.000 0.457 311 L N 0.554 121.640 121.223 -0.228 0.000 2.131 311 L HA -0.123 4.223 4.340 0.009 0.000 0.210 311 L C 2.537 179.369 176.870 -0.063 0.000 1.092 311 L CA 0.701 55.441 54.840 -0.167 0.000 0.759 311 L CB -0.486 41.440 42.059 -0.221 0.000 0.903 311 L HN 0.155 nan 8.230 nan 0.000 0.435 312 A N -0.343 122.447 122.820 -0.050 0.000 2.178 312 A HA -0.150 4.175 4.320 0.009 0.000 0.218 312 A C 2.161 179.734 177.584 -0.018 0.000 1.157 312 A CA 1.217 53.244 52.037 -0.017 0.000 0.689 312 A CB -0.253 18.745 19.000 -0.003 0.000 0.787 312 A HN 0.267 nan 8.150 nan 0.000 0.465 313 K N 0.073 120.456 120.400 -0.029 0.000 2.400 313 K HA -0.011 4.315 4.320 0.009 0.000 0.194 313 K C -0.153 176.424 176.600 -0.039 0.000 1.033 313 K CA 0.099 56.368 56.287 -0.030 0.000 1.021 313 K CB 0.009 32.490 32.500 -0.030 0.000 0.808 313 K HN 0.447 nan 8.250 nan 0.000 0.505 314 D N 2.164 122.540 120.400 -0.039 0.000 2.312 314 D HA 0.040 4.685 4.640 0.009 0.000 0.252 314 D C -1.656 174.600 176.300 -0.073 0.000 1.150 314 D CA -2.223 51.742 54.000 -0.059 0.000 0.870 314 D CB 1.571 42.351 40.800 -0.034 0.000 1.153 314 D HN -0.092 nan 8.370 nan 0.000 0.457 315 P HA -0.016 nan 4.420 nan 0.000 0.233 315 P C 0.898 178.105 177.300 -0.154 0.000 1.167 315 P CA 0.408 63.443 63.100 -0.110 0.000 0.770 315 P CB 0.472 32.103 31.700 -0.116 0.000 0.837 316 R N -0.442 119.894 120.500 -0.274 0.000 2.092 316 R HA -0.012 4.333 4.340 0.009 0.000 0.231 316 R C 2.227 178.502 176.300 -0.042 0.000 1.119 316 R CA 0.921 56.762 56.100 -0.432 0.000 0.970 316 R CB -0.574 29.002 30.300 -1.207 0.000 0.864 316 R HN 0.176 nan 8.270 nan 0.000 0.440 317 I N 0.605 121.207 120.570 0.053 0.000 2.406 317 I HA -0.085 4.091 4.170 0.009 0.000 0.249 317 I C 2.380 178.551 176.117 0.091 0.000 1.122 317 I CA 0.947 62.354 61.300 0.178 0.000 1.431 317 I CB -1.038 37.043 38.000 0.134 0.000 1.087 317 I HN 0.132 nan 8.210 nan 0.000 0.424 318 A N 0.844 123.681 122.820 0.028 0.000 1.930 318 A HA -0.042 4.283 4.320 0.009 0.000 0.217 318 A C 2.561 180.156 177.584 0.018 0.000 1.175 318 A CA 1.611 53.655 52.037 0.012 0.000 0.627 318 A CB -0.596 18.397 19.000 -0.012 0.000 0.815 318 A HN 0.373 nan 8.150 nan 0.000 0.443 319 A N -0.771 122.057 122.820 0.014 0.000 1.877 319 A HA -0.085 4.240 4.320 0.009 0.000 0.216 319 A C 2.298 179.922 177.584 0.065 0.000 1.186 319 A CA 2.306 54.357 52.037 0.024 0.000 0.620 319 A CB -1.366 17.636 19.000 0.004 0.000 0.822 319 A HN 0.416 nan 8.150 nan 0.000 0.443 320 T N -0.293 114.336 114.554 0.126 0.000 2.635 320 T HA -0.259 4.097 4.350 0.009 0.000 0.267 320 T C 1.929 176.683 174.700 0.090 0.000 1.040 320 T CA 2.138 64.326 62.100 0.147 0.000 1.156 320 T CB -0.310 68.688 68.868 0.216 0.000 0.863 320 T HN 0.411 nan 8.240 nan 0.000 0.430 321 M N 0.880 120.524 119.600 0.074 0.000 2.213 321 M HA -0.096 4.389 4.480 0.009 0.000 0.263 321 M C 2.224 178.535 176.300 0.017 0.000 1.062 321 M CA 1.519 56.842 55.300 0.038 0.000 1.105 321 M CB -0.147 32.465 32.600 0.019 0.000 1.385 321 M HN 0.356 nan 8.290 nan 0.000 0.417 322 E N -0.815 119.396 120.200 0.018 0.000 2.112 322 E HA -0.191 4.164 4.350 0.009 0.000 0.190 322 E C 1.554 178.162 176.600 0.013 0.000 0.979 322 E CA 1.026 57.429 56.400 0.006 0.000 0.814 322 E CB -0.113 29.587 29.700 -0.000 0.000 0.762 322 E HN 0.514 nan 8.360 nan 0.000 0.460 323 N N 0.765 119.481 118.700 0.027 0.000 2.188 323 N HA -0.120 4.625 4.740 0.009 0.000 0.184 323 N C 1.742 177.279 175.510 0.045 0.000 1.018 323 N CA 1.287 54.357 53.050 0.034 0.000 0.858 323 N CB -0.196 38.314 38.487 0.039 0.000 0.989 323 N HN 0.296 nan 8.380 nan 0.000 0.426 324 A N 1.332 124.181 122.820 0.049 0.000 1.898 324 A HA -0.128 4.197 4.320 0.009 0.000 0.216 324 A C 2.160 179.760 177.584 0.028 0.000 1.181 324 A CA 0.993 53.067 52.037 0.060 0.000 0.620 324 A CB -0.324 18.715 19.000 0.065 0.000 0.819 324 A HN 0.143 nan 8.150 nan 0.000 0.442 325 Q N 0.308 120.106 119.800 -0.004 0.000 2.077 325 Q HA -0.206 4.139 4.340 0.009 0.000 0.206 325 Q C 1.857 177.858 176.000 0.002 0.000 0.989 325 Q CA 2.085 57.874 55.803 -0.023 0.000 0.853 325 Q CB -0.450 28.269 28.738 -0.032 0.000 0.907 325 Q HN 0.764 nan 8.270 nan 0.000 0.418 326 K N -0.170 120.239 120.400 0.015 0.000 2.362 326 K HA 0.005 4.331 4.320 0.009 0.000 0.200 326 K C 1.311 177.938 176.600 0.045 0.000 1.046 326 K CA 0.730 57.032 56.287 0.024 0.000 0.952 326 K CB -0.049 32.462 32.500 0.019 0.000 0.753 326 K HN 0.150 nan 8.250 nan 0.000 0.466 327 G N 0.668 109.510 108.800 0.070 0.000 2.641 327 G HA2 0.244 4.210 3.960 0.009 0.000 0.239 327 G HA3 0.244 4.210 3.960 0.009 0.000 0.239 327 G C -0.788 174.209 174.900 0.160 0.000 1.402 327 G CA -0.490 44.682 45.100 0.120 0.000 1.046 327 G HN -0.048 nan 8.290 nan 0.000 0.565 328 E N -0.623 119.742 120.200 0.274 0.000 2.263 328 E HA 0.212 4.567 4.350 0.009 0.000 0.268 328 E C -1.116 175.744 176.600 0.433 0.000 0.884 328 E CA -0.788 55.816 56.400 0.340 0.000 0.766 328 E CB 2.901 32.864 29.700 0.438 0.000 1.196 328 E HN 0.329 nan 8.360 nan 0.000 0.416 329 I N 2.511 123.250 120.570 0.281 0.000 2.826 329 I HA -0.121 4.054 4.170 0.009 0.000 0.295 329 I C 0.351 176.622 176.117 0.257 0.000 1.213 329 I CA 0.690 62.148 61.300 0.264 0.000 1.436 329 I CB 0.188 38.287 38.000 0.164 0.000 1.348 329 I HN 0.529 nan 8.210 nan 0.000 0.570 330 M N 9.053 128.770 119.600 0.195 0.000 2.245 330 M HA 0.205 4.690 4.480 0.009 0.000 0.344 330 M C -2.037 174.214 176.300 -0.081 0.000 1.170 330 M CA -1.254 53.875 55.300 -0.285 0.000 1.135 330 M CB 0.135 32.485 32.600 -0.416 0.000 1.574 330 M HN 0.428 nan 8.290 nan 0.000 0.452 331 P HA 0.010 nan 4.420 nan 0.000 0.269 331 P C -0.385 176.760 177.300 -0.259 0.000 1.209 331 P CA 0.032 62.886 63.100 -0.411 0.000 0.776 331 P CB 0.360 31.540 31.700 -0.867 0.000 0.876 332 N N 2.727 121.370 118.700 -0.096 0.000 2.214 332 N HA 0.027 4.772 4.740 0.009 0.000 0.214 332 N C 0.442 175.877 175.510 -0.124 0.000 1.132 332 N CA -0.250 52.756 53.050 -0.073 0.000 0.856 332 N CB -0.648 37.914 38.487 0.126 0.000 1.020 332 N HN 0.407 nan 8.380 nan 0.000 0.509 333 I N -1.991 118.483 120.570 -0.160 0.000 3.045 333 I HA 0.178 4.354 4.170 0.009 0.000 0.288 333 I C -1.449 174.557 176.117 -0.184 0.000 1.238 333 I CA -1.266 59.962 61.300 -0.120 0.000 1.396 333 I CB 0.281 38.156 38.000 -0.210 0.000 1.355 333 I HN -0.269 nan 8.210 nan 0.000 0.601 334 P HA -0.114 nan 4.420 nan 0.000 0.222 334 P C 0.987 178.224 177.300 -0.106 0.000 1.147 334 P CA 1.239 64.258 63.100 -0.135 0.000 0.790 334 P CB 0.005 31.668 31.700 -0.061 0.000 0.780 335 Q N -1.653 118.065 119.800 -0.138 0.000 2.500 335 Q HA 0.013 4.358 4.340 0.009 0.000 0.213 335 Q C 1.920 177.939 176.000 0.031 0.000 0.974 335 Q CA 0.874 56.633 55.803 -0.073 0.000 0.918 335 Q CB -0.813 27.806 28.738 -0.198 0.000 0.980 335 Q HN 0.197 nan 8.270 nan 0.000 0.505 336 M N -0.603 118.972 119.600 -0.042 0.000 2.159 336 M HA -0.124 4.361 4.480 0.009 0.000 0.263 336 M C 2.119 178.506 176.300 0.145 0.000 1.063 336 M CA 1.397 56.698 55.300 0.002 0.000 1.110 336 M CB -1.175 31.377 32.600 -0.079 0.000 1.374 336 M HN 0.272 nan 8.290 nan 0.000 0.411 337 S N 0.292 116.062 115.700 0.115 0.000 2.368 337 S HA -0.093 4.383 4.470 0.009 0.000 0.225 337 S C 1.995 176.708 174.600 0.189 0.000 1.030 337 S CA 1.553 59.841 58.200 0.147 0.000 0.999 337 S CB -0.086 63.119 63.200 0.008 0.000 0.844 337 S HN 0.486 nan 8.310 nan 0.000 0.459 338 A N 0.410 123.322 122.820 0.154 0.000 1.897 338 A HA 0.078 4.403 4.320 0.009 0.000 0.215 338 A C 1.948 179.634 177.584 0.170 0.000 1.181 338 A CA 1.336 53.465 52.037 0.153 0.000 0.620 338 A CB -1.063 17.989 19.000 0.086 0.000 0.821 338 A HN 0.654 nan 8.150 nan 0.000 0.443 339 F N -0.644 119.326 119.950 0.033 0.000 2.065 339 F HA -0.236 4.297 4.527 0.010 0.000 0.298 339 F C 2.041 177.796 175.800 -0.075 0.000 1.112 339 F CA 1.983 59.932 58.000 -0.085 0.000 1.212 339 F CB -0.526 38.342 39.000 -0.220 0.000 0.975 339 F HN 0.414 nan 8.300 nan 0.000 0.476 340 W N -1.496 119.871 121.300 0.112 0.000 2.358 340 W HA -0.247 4.418 4.660 0.009 0.000 0.303 340 W C 2.470 179.018 176.519 0.049 0.000 1.208 340 W CA 1.154 58.517 57.345 0.031 0.000 1.274 340 W CB -0.896 28.632 29.460 0.113 0.000 1.138 340 W HN 0.090 nan 8.180 nan 0.000 0.515 341 Y N 1.078 121.480 120.300 0.169 0.000 2.128 341 Y HA -0.287 4.272 4.550 0.015 0.000 0.284 341 Y C 2.286 178.185 175.900 -0.002 0.000 1.154 341 Y CA 1.610 59.750 58.100 0.067 0.000 1.149 341 Y CB -1.246 37.228 38.460 0.023 0.000 0.976 341 Y HN -0.065 nan 8.280 nan 0.000 0.505 342 A N -0.659 122.137 122.820 -0.039 0.000 1.851 342 A HA -0.188 4.137 4.320 0.009 0.000 0.216 342 A C 2.463 179.962 177.584 -0.142 0.000 1.195 342 A CA 2.569 54.508 52.037 -0.162 0.000 0.622 342 A CB -1.344 17.538 19.000 -0.197 0.000 0.831 342 A HN 0.269 nan 8.150 nan 0.000 0.444 343 V N 0.358 120.143 119.914 -0.216 0.000 2.490 343 V HA -0.249 3.876 4.120 0.009 0.000 0.250 343 V C 2.635 178.777 176.094 0.080 0.000 1.061 343 V CA 2.217 64.446 62.300 -0.119 0.000 1.064 343 V CB -0.973 30.710 31.823 -0.233 0.000 0.670 343 V HN 0.700 nan 8.190 nan 0.000 0.461 344 R N 0.348 120.944 120.500 0.160 0.000 2.073 344 R HA -0.182 4.163 4.340 0.009 0.000 0.234 344 R C 2.305 178.675 176.300 0.118 0.000 1.134 344 R CA 2.255 58.474 56.100 0.199 0.000 0.952 344 R CB -0.606 29.842 30.300 0.247 0.000 0.850 344 R HN 0.513 nan 8.270 nan 0.000 0.433 345 T N 0.674 115.262 114.554 0.056 0.000 2.746 345 T HA -0.097 4.259 4.350 0.009 0.000 0.267 345 T C 1.855 176.555 174.700 -0.001 0.000 1.039 345 T CA 1.381 63.481 62.100 -0.000 0.000 1.142 345 T CB -0.293 68.518 68.868 -0.096 0.000 0.866 345 T HN 0.492 nan 8.240 nan 0.000 0.444 346 A N 0.911 123.727 122.820 -0.007 0.000 1.898 346 A HA -0.003 4.323 4.320 0.009 0.000 0.216 346 A C 2.579 180.175 177.584 0.019 0.000 1.181 346 A CA 1.156 53.188 52.037 -0.008 0.000 0.620 346 A CB -0.909 18.075 19.000 -0.027 0.000 0.819 346 A HN 0.353 nan 8.150 nan 0.000 0.442 347 V N 0.132 120.078 119.914 0.054 0.000 2.427 347 V HA -0.231 3.894 4.120 0.009 0.000 0.248 347 V C 2.379 178.504 176.094 0.051 0.000 1.051 347 V CA 1.908 64.250 62.300 0.070 0.000 1.048 347 V CB -0.608 31.294 31.823 0.132 0.000 0.666 347 V HN 0.553 nan 8.190 nan 0.000 0.456 348 I N 0.088 120.689 120.570 0.051 0.000 2.233 348 I HA -0.152 4.024 4.170 0.009 0.000 0.243 348 I C 2.384 178.511 176.117 0.018 0.000 1.093 348 I CA 1.142 62.464 61.300 0.036 0.000 1.380 348 I CB -0.510 37.516 38.000 0.044 0.000 1.067 348 I HN 0.310 nan 8.210 nan 0.000 0.413 349 N N 1.456 120.163 118.700 0.012 0.000 2.060 349 N HA -0.210 4.535 4.740 0.009 0.000 0.195 349 N C 1.843 177.354 175.510 0.001 0.000 1.028 349 N CA 1.970 55.022 53.050 0.002 0.000 0.861 349 N CB -0.518 37.966 38.487 -0.005 0.000 1.029 349 N HN 0.385 nan 8.380 nan 0.000 0.428 350 A N 0.464 123.285 122.820 0.002 0.000 1.930 350 A HA 0.142 4.468 4.320 0.009 0.000 0.217 350 A C 2.307 179.890 177.584 -0.002 0.000 1.175 350 A CA 1.734 53.771 52.037 -0.001 0.000 0.627 350 A CB -0.816 18.183 19.000 -0.002 0.000 0.815 350 A HN 0.322 nan 8.150 nan 0.000 0.443 351 A N 0.308 123.129 122.820 0.002 0.000 1.933 351 A HA -0.076 4.250 4.320 0.009 0.000 0.218 351 A C 2.332 179.911 177.584 -0.009 0.000 1.175 351 A CA 2.174 54.208 52.037 -0.004 0.000 0.628 351 A CB -0.724 18.274 19.000 -0.004 0.000 0.814 351 A HN 1.019 nan 8.150 nan 0.000 0.444 352 S N -2.232 113.465 115.700 -0.005 0.000 2.575 352 S HA 0.396 4.871 4.470 0.009 0.000 0.215 352 S C 1.341 175.936 174.600 -0.007 0.000 0.966 352 S CA 0.997 59.193 58.200 -0.007 0.000 0.911 352 S CB -0.191 63.008 63.200 -0.003 0.000 0.780 352 S HN 1.908 nan 8.310 nan 0.000 0.514 353 G N 1.996 110.792 108.800 -0.007 0.000 2.148 353 G HA2 -0.325 3.640 3.960 0.009 0.000 0.254 353 G HA3 -0.325 3.640 3.960 0.009 0.000 0.254 353 G C 0.712 175.609 174.900 -0.005 0.000 0.981 353 G CA 0.360 45.455 45.100 -0.007 0.000 0.670 353 G HN 0.531 nan 8.290 nan 0.000 0.528 354 R N -0.169 120.329 120.500 -0.004 0.000 2.323 354 R HA 0.162 4.507 4.340 0.009 0.000 0.198 354 R C 0.620 176.918 176.300 -0.003 0.000 0.988 354 R CA 1.101 57.199 56.100 -0.003 0.000 1.041 354 R CB 0.035 30.334 30.300 -0.002 0.000 0.926 354 R HN 0.608 nan 8.270 nan 0.000 0.476 355 Q N -1.053 118.744 119.800 -0.004 0.000 2.617 355 Q HA 0.039 4.384 4.340 0.009 0.000 0.270 355 Q C -1.476 174.521 176.000 -0.005 0.000 0.967 355 Q CA -0.336 55.464 55.803 -0.004 0.000 0.887 355 Q CB 2.134 30.869 28.738 -0.006 0.000 1.516 355 Q HN 0.036 nan 8.270 nan 0.000 0.395 356 T N -0.509 114.042 114.554 -0.004 0.000 2.899 356 T HA 0.230 4.586 4.350 0.009 0.000 0.295 356 T C 1.415 176.112 174.700 -0.006 0.000 1.033 356 T CA -0.157 61.941 62.100 -0.004 0.000 1.084 356 T CB 0.842 69.709 68.868 -0.002 0.000 0.979 356 T HN 0.365 nan 8.240 nan 0.000 0.532 357 V N 3.471 123.381 119.914 -0.006 0.000 2.231 357 V HA -0.204 3.922 4.120 0.009 0.000 0.250 357 V C 2.417 178.505 176.094 -0.010 0.000 1.058 357 V CA 2.521 64.816 62.300 -0.009 0.000 1.022 357 V CB -0.848 30.970 31.823 -0.008 0.000 0.640 357 V HN 0.877 nan 8.190 nan 0.000 0.445 358 D N -0.692 119.704 120.400 -0.006 0.000 2.104 358 D HA -0.196 4.450 4.640 0.009 0.000 0.194 358 D C 2.225 178.521 176.300 -0.008 0.000 0.994 358 D CA 1.645 55.641 54.000 -0.006 0.000 0.830 358 D CB -0.251 40.548 40.800 -0.001 0.000 0.959 358 D HN 0.614 nan 8.370 nan 0.000 0.452 359 E N 0.132 120.329 120.200 -0.006 0.000 2.047 359 E HA -0.151 4.204 4.350 0.009 0.000 0.191 359 E C 2.017 178.610 176.600 -0.010 0.000 0.987 359 E CA 0.981 57.378 56.400 -0.006 0.000 0.799 359 E CB -0.041 29.657 29.700 -0.003 0.000 0.752 359 E HN 0.189 nan 8.360 nan 0.000 0.449 360 A N 1.158 123.971 122.820 -0.012 0.000 1.902 360 A HA -0.150 4.175 4.320 0.009 0.000 0.217 360 A C 2.221 179.790 177.584 -0.025 0.000 1.181 360 A CA 1.200 53.227 52.037 -0.017 0.000 0.623 360 A CB -0.593 18.399 19.000 -0.013 0.000 0.818 360 A HN 0.306 nan 8.150 nan 0.000 0.443 361 L N -1.086 120.122 121.223 -0.025 0.000 2.179 361 L HA -0.101 4.245 4.340 0.009 0.000 0.208 361 L C 2.519 179.369 176.870 -0.034 0.000 1.096 361 L CA 1.354 56.173 54.840 -0.034 0.000 0.779 361 L CB -0.354 41.684 42.059 -0.036 0.000 0.922 361 L HN 0.319 nan 8.230 nan 0.000 0.443 362 K N 0.789 121.175 120.400 -0.023 0.000 2.074 362 K HA -0.223 4.102 4.320 0.009 0.000 0.209 362 K C 1.624 178.214 176.600 -0.016 0.000 1.048 362 K CA 1.795 58.072 56.287 -0.016 0.000 0.926 362 K CB -0.414 32.082 32.500 -0.008 0.000 0.713 362 K HN 0.171 nan 8.250 nan 0.000 0.444 363 D N -0.260 120.128 120.400 -0.019 0.000 2.144 363 D HA -0.081 4.564 4.640 0.009 0.000 0.199 363 D C 1.635 177.913 176.300 -0.037 0.000 0.984 363 D CA 1.450 55.438 54.000 -0.021 0.000 0.834 363 D CB -0.114 40.672 40.800 -0.023 0.000 0.955 363 D HN 0.371 nan 8.370 nan 0.000 0.465 364 A N 0.751 123.536 122.820 -0.058 0.000 1.968 364 A HA 0.066 4.392 4.320 0.009 0.000 0.217 364 A C 2.237 179.775 177.584 -0.077 0.000 1.169 364 A CA 1.677 53.653 52.037 -0.101 0.000 0.638 364 A CB -0.285 18.636 19.000 -0.133 0.000 0.812 364 A HN 0.221 nan 8.150 nan 0.000 0.446 365 A N -1.359 121.436 122.820 -0.040 0.000 1.970 365 A HA 0.138 4.463 4.320 0.009 0.000 0.216 365 A C 0.692 178.288 177.584 0.020 0.000 1.170 365 A CA 1.447 53.476 52.037 -0.013 0.000 0.645 365 A CB -0.006 18.980 19.000 -0.024 0.000 0.816 365 A HN 0.340 nan 8.150 nan 0.000 0.447 366 D N -0.428 119.980 120.400 0.014 0.000 2.517 366 D HA 0.303 4.948 4.640 0.009 0.000 0.263 366 D C -3.002 173.313 176.300 0.026 0.000 1.233 366 D CA -1.385 52.633 54.000 0.030 0.000 0.849 366 D CB 1.114 41.930 40.800 0.025 0.000 1.261 366 D HN 0.065 nan 8.370 nan 0.000 0.516 367 P HA 0.307 nan 4.420 nan 0.000 0.276 367 P C 0.536 177.876 177.300 0.067 0.000 1.235 367 P CA -0.208 62.925 63.100 0.056 0.000 0.772 367 P CB 1.606 33.340 31.700 0.057 0.000 0.871 368 G N 1.405 110.225 108.800 0.033 0.000 2.630 368 G HA2 0.116 4.082 3.960 0.009 0.000 0.223 368 G HA3 0.116 4.082 3.960 0.009 0.000 0.223 368 G C -0.102 174.728 174.900 -0.116 0.000 1.434 368 G CA -0.240 44.813 45.100 -0.079 0.000 1.057 368 G HN 0.355 nan 8.290 nan 0.000 0.570 369 Y N 0.664 120.931 120.300 -0.056 0.000 2.546 369 Y HA 0.055 4.608 4.550 0.004 0.000 0.287 369 Y C 2.483 178.412 175.900 0.049 0.000 1.158 369 Y CA 0.990 59.012 58.100 -0.129 0.000 1.307 369 Y CB 0.318 38.677 38.460 -0.168 0.000 1.036 369 Y HN 0.514 nan 8.280 nan 0.000 0.532 370 D N -1.347 119.161 120.400 0.179 0.000 2.349 370 D HA -0.039 4.607 4.640 0.009 0.000 0.215 370 D C 0.926 177.289 176.300 0.106 0.000 1.016 370 D CA 0.214 54.288 54.000 0.124 0.000 0.870 370 D CB -0.101 40.745 40.800 0.078 0.000 0.917 370 D HN 0.126 nan 8.370 nan 0.000 0.524 371 S N 0.453 116.245 115.700 0.152 0.000 2.566 371 S HA -0.013 4.462 4.470 0.009 0.000 0.280 371 S C 1.310 175.904 174.600 -0.011 0.000 1.343 371 S CA -0.635 57.599 58.200 0.057 0.000 1.036 371 S CB 0.618 63.856 63.200 0.063 0.000 0.866 371 S HN 0.288 nan 8.310 nan 0.000 0.526 372 I N 4.474 124.943 120.570 -0.170 0.000 2.454 372 I HA -0.116 4.060 4.170 0.009 0.000 0.254 372 I C 1.614 177.532 176.117 -0.333 0.000 1.156 372 I CA 1.343 62.477 61.300 -0.277 0.000 1.433 372 I CB -0.093 37.617 38.000 -0.484 0.000 1.082 372 I HN 0.787 nan 8.210 nan 0.000 0.432 373 I N -0.198 120.132 120.570 -0.400 0.000 2.454 373 I HA -0.274 3.901 4.170 0.009 0.000 0.254 373 I C 1.014 176.934 176.117 -0.327 0.000 1.156 373 I CA 1.358 62.439 61.300 -0.366 0.000 1.433 373 I CB -0.379 37.325 38.000 -0.493 0.000 1.082 373 I HN 0.249 nan 8.210 nan 0.000 0.432 374 Y N -0.558 119.764 120.300 0.037 0.000 2.636 374 Y HA 0.275 4.828 4.550 0.005 0.000 0.260 374 Y C 1.863 177.807 175.900 0.073 0.000 1.177 374 Y CA -0.335 57.812 58.100 0.079 0.000 1.209 374 Y CB -0.210 38.317 38.460 0.113 0.000 1.166 374 Y HN -0.068 nan 8.280 nan 0.000 0.531 375 R N 0.930 121.521 120.500 0.152 0.000 2.313 375 R HA 0.085 4.430 4.340 0.009 0.000 0.199 375 R C 0.323 176.687 176.300 0.106 0.000 0.958 375 R CA 0.087 56.255 56.100 0.114 0.000 1.047 375 R CB -0.192 30.145 30.300 0.061 0.000 0.955 375 R HN 0.292 nan 8.270 nan 0.000 0.481 376 M N 1.433 121.107 119.600 0.123 0.000 2.351 376 M HA -0.252 4.233 4.480 0.009 0.000 0.181 376 M C 1.080 177.430 176.300 0.083 0.000 0.852 376 M CA 1.093 56.454 55.300 0.102 0.000 0.520 376 M CB -1.752 30.900 32.600 0.087 0.000 1.076 376 M HN 0.313 nan 8.290 nan 0.000 0.881 377 T N -1.644 112.970 114.554 0.100 0.000 2.735 377 T HA -0.087 4.269 4.350 0.009 0.000 0.256 377 T C 0.711 175.447 174.700 0.060 0.000 1.042 377 T CA 1.379 63.531 62.100 0.086 0.000 1.147 377 T CB 0.108 69.047 68.868 0.118 0.000 0.865 377 T HN 0.673 nan 8.240 nan 0.000 0.421 378 N N 0.000 118.732 118.700 0.054 0.000 1.763 378 N HA 0.000 4.745 4.740 0.009 0.000 0.220 378 N CA 0.000 53.066 53.050 0.027 0.000 0.885 378 N CB 0.000 38.491 38.487 0.007 0.000 1.341 378 N HN 0.000 nan 8.380 nan 0.000 0.667