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 1kh5_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLENRAAQGN ITAPGGARRL TGDQTAALRN SLSDKPAKNI ILLIGDGMGD DATA SEQUENCE SEITAARNYA EGAGGFFKGI DALPLTGQYT HYALNKKTGK PDYVTDSAAS DATA SEQUENCE ATAWSTGVKT YNGALGVDIH EKDHPTILEM AKAAGLATGN VSTAELQDAT DATA SEQUENCE PAALVAHVTS RKcYGPSATS QKcPGNALEK GGKGSITEQL LNARADVTLG DATA SEQUENCE GGAKTFAETA TAGEWQGKTL REEAEARGYQ LVSDAASLNS VTEANQQKPL DATA SEQUENCE LGLFADGNMP VRWLGPKATY HGNIDKPAVT cTPNPQRNDS VPTLAQMTDK DATA SEQUENCE AIELLSKNEK GFFLQVEGAS IDKQNHAANP cGQIGETVDL DEAVQRALEF DATA SEQUENCE AKKEGNTLVI VTADHAHASQ IVAPDTKAPG LTQALNTKDG AVMVMSYGNS DATA SEQUENCE EEDSQEHTGS QLRIAAYGPH AANVVGLTDQ TDLFYTMKAA LGLK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.109 176.094 0.026 0.000 1.182 6 V CA 0.000 62.323 62.300 0.038 0.000 1.235 6 V CB 0.000 31.857 31.823 0.057 0.000 1.184 7 L N 2.554 123.785 121.223 0.013 0.000 2.330 7 L HA 0.890 5.231 4.340 0.000 0.000 0.271 7 L C 1.165 178.035 176.870 0.000 0.000 1.013 7 L CA 0.602 55.433 54.840 -0.015 0.000 0.816 7 L CB 1.559 43.581 42.059 -0.061 0.000 1.287 7 L HN 0.897 nan 8.230 nan 0.000 0.435 8 E N 1.620 121.813 120.200 -0.011 0.000 2.415 8 E HA 0.009 4.359 4.350 0.000 0.000 0.197 8 E C 0.455 177.059 176.600 0.008 0.000 1.007 8 E CA 0.296 56.725 56.400 0.048 0.000 0.890 8 E CB 0.144 29.868 29.700 0.041 0.000 0.891 8 E HN 0.623 nan 8.360 nan 0.000 0.496 9 N N 0.096 118.660 118.700 -0.227 0.000 2.483 9 N HA 0.246 4.986 4.740 0.000 0.000 0.267 9 N C -0.201 174.867 175.510 -0.737 0.000 0.998 9 N CA -0.501 52.193 53.050 -0.593 0.000 0.918 9 N CB 1.045 39.356 38.487 -0.294 0.000 1.215 9 N HN -0.040 nan 8.380 nan 0.000 0.500 10 R N 1.878 121.539 120.500 -1.398 0.000 2.652 10 R HA 0.379 4.719 4.340 0.000 0.000 0.372 10 R C -0.404 175.602 176.300 -0.491 0.000 1.104 10 R CA -0.320 55.360 56.100 -0.700 0.000 1.072 10 R CB 0.377 30.461 30.300 -0.359 0.000 1.367 10 R HN 0.508 nan 8.270 nan 0.000 0.577 11 A N 0.773 123.295 122.820 -0.496 0.000 2.286 11 A HA 0.677 4.997 4.320 0.000 0.000 0.286 11 A C 0.228 177.741 177.584 -0.119 0.000 1.097 11 A CA -0.338 51.597 52.037 -0.169 0.000 0.821 11 A CB 0.497 19.453 19.000 -0.074 0.000 1.076 11 A HN 0.326 nan 8.150 nan 0.000 0.490 12 A N 0.537 123.321 122.820 -0.061 0.000 2.565 12 A HA 0.254 4.574 4.320 0.000 0.000 0.237 12 A C 1.077 178.629 177.584 -0.054 0.000 1.053 12 A CA -0.053 51.954 52.037 -0.050 0.000 0.755 12 A CB 0.072 19.053 19.000 -0.032 0.000 0.980 12 A HN 0.820 nan 8.150 nan 0.000 0.506 13 Q N 1.473 121.242 119.800 -0.052 0.000 2.124 13 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 13 Q C 1.269 177.248 176.000 -0.035 0.000 0.977 13 Q CA 1.940 57.715 55.803 -0.048 0.000 0.850 13 Q CB -0.255 28.458 28.738 -0.043 0.000 0.901 13 Q HN 1.003 nan 8.270 nan 0.000 0.429 14 G N -0.366 108.417 108.800 -0.029 0.000 3.349 14 G HA2 0.045 4.005 3.960 0.000 0.000 0.155 14 G HA3 0.045 4.005 3.960 0.000 0.000 0.155 14 G C -1.012 173.875 174.900 -0.021 0.000 1.219 14 G CA -0.521 44.565 45.100 -0.023 0.000 1.356 14 G HN 0.232 nan 8.290 nan 0.000 0.687 15 N N 1.659 120.348 118.700 -0.018 0.000 2.399 15 N HA 0.176 4.916 4.740 0.000 0.000 0.259 15 N C 1.879 177.379 175.510 -0.016 0.000 1.160 15 N CA -0.163 52.877 53.050 -0.016 0.000 0.946 15 N CB 0.407 38.886 38.487 -0.014 0.000 1.156 15 N HN 0.454 nan 8.380 nan 0.000 0.489 16 I N 1.151 121.711 120.570 -0.016 0.000 2.850 16 I HA -0.127 4.043 4.170 0.000 0.000 0.266 16 I C 1.650 177.760 176.117 -0.013 0.000 1.257 16 I CA 0.969 62.260 61.300 -0.016 0.000 1.465 16 I CB -0.474 37.517 38.000 -0.016 0.000 1.091 16 I HN 0.438 nan 8.210 nan 0.000 0.467 17 T N -1.576 112.970 114.554 -0.012 0.000 3.081 17 T HA 0.528 4.878 4.350 0.000 0.000 0.250 17 T C 0.782 175.475 174.700 -0.010 0.000 1.100 17 T CA 0.134 62.228 62.100 -0.011 0.000 1.038 17 T CB -0.095 68.767 68.868 -0.010 0.000 0.962 17 T HN 0.409 nan 8.240 nan 0.000 0.516 18 A N 2.018 124.831 122.820 -0.011 0.000 2.294 18 A HA 0.735 5.055 4.320 0.000 0.000 0.330 18 A C -2.724 174.854 177.584 -0.011 0.000 1.133 18 A CA -2.169 49.861 52.037 -0.011 0.000 0.836 18 A CB 0.327 19.320 19.000 -0.011 0.000 1.190 18 A HN 0.191 nan 8.150 nan 0.000 0.492 19 P HA 0.260 nan 4.420 nan 0.000 0.262 19 P C 0.974 178.267 177.300 -0.012 0.000 1.199 19 P CA 2.049 65.143 63.100 -0.010 0.000 0.763 19 P CB 0.547 32.241 31.700 -0.009 0.000 0.790 20 G N 3.201 111.993 108.800 -0.013 0.000 2.184 20 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 20 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 20 G C 1.280 176.169 174.900 -0.019 0.000 0.975 20 G CA 0.313 45.403 45.100 -0.016 0.000 0.642 20 G HN 0.711 nan 8.290 nan 0.000 0.536 21 G N 0.295 109.084 108.800 -0.018 0.000 2.443 21 G HA2 0.297 4.257 3.960 0.000 0.000 0.219 21 G HA3 0.297 4.257 3.960 0.000 0.000 0.219 21 G C 1.631 176.517 174.900 -0.023 0.000 1.131 21 G CA 1.961 47.049 45.100 -0.020 0.000 0.775 21 G HN 1.592 nan 8.290 nan 0.000 0.547 22 A N -0.010 122.798 122.820 -0.021 0.000 2.275 22 A HA 0.387 4.707 4.320 0.000 0.000 0.212 22 A C 1.304 178.872 177.584 -0.026 0.000 1.201 22 A CA -0.430 51.594 52.037 -0.021 0.000 0.843 22 A CB 0.013 19.004 19.000 -0.016 0.000 0.873 22 A HN 0.321 nan 8.150 nan 0.000 0.492 23 R N -0.102 120.382 120.500 -0.028 0.000 2.623 23 R HA 0.219 4.559 4.340 0.000 0.000 0.271 23 R C 0.642 176.913 176.300 -0.048 0.000 1.043 23 R CA 0.144 56.224 56.100 -0.032 0.000 1.083 23 R CB 0.398 30.680 30.300 -0.031 0.000 0.974 23 R HN 0.349 nan 8.270 nan 0.000 0.436 24 R N 1.536 122.004 120.500 -0.053 0.000 2.279 24 R HA 0.195 4.535 4.340 0.000 0.000 0.195 24 R C 0.136 176.382 176.300 -0.090 0.000 0.905 24 R CA 0.105 56.156 56.100 -0.083 0.000 1.044 24 R CB 0.354 30.611 30.300 -0.072 0.000 1.056 24 R HN 0.383 nan 8.270 nan 0.000 0.535 25 L N 1.633 122.819 121.223 -0.061 0.000 2.292 25 L HA 0.171 4.511 4.340 0.000 0.000 0.284 25 L C 1.330 178.169 176.870 -0.051 0.000 1.065 25 L CA -0.162 54.645 54.840 -0.054 0.000 0.806 25 L CB 1.717 43.755 42.059 -0.035 0.000 1.175 25 L HN 0.154 nan 8.230 nan 0.000 0.431 26 T N -1.637 112.884 114.554 -0.054 0.000 3.044 26 T HA 0.367 4.717 4.350 0.000 0.000 0.250 26 T C 0.633 175.314 174.700 -0.033 0.000 1.081 26 T CA 0.261 62.333 62.100 -0.046 0.000 1.040 26 T CB 0.530 69.366 68.868 -0.052 0.000 0.962 26 T HN 0.754 nan 8.240 nan 0.000 0.506 27 G N 0.154 108.936 108.800 -0.029 0.000 2.428 27 G HA2 0.410 4.370 3.960 0.000 0.000 0.304 27 G HA3 0.410 4.370 3.960 0.000 0.000 0.304 27 G C -2.141 172.748 174.900 -0.018 0.000 1.303 27 G CA -0.879 44.208 45.100 -0.021 0.000 0.825 27 G HN 0.171 nan 8.290 nan 0.000 0.484 28 D N -0.504 119.889 120.400 -0.013 0.000 2.389 28 D HA 0.332 4.972 4.640 0.000 0.000 0.247 28 D C 1.358 177.653 176.300 -0.009 0.000 1.128 28 D CA 0.194 54.188 54.000 -0.010 0.000 0.884 28 D CB 1.076 41.872 40.800 -0.008 0.000 1.194 28 D HN 0.328 nan 8.370 nan 0.000 0.441 29 Q N 1.393 121.189 119.800 -0.006 0.000 2.376 29 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 29 Q C 1.644 177.643 176.000 -0.001 0.000 0.921 29 Q CA 0.449 56.250 55.803 -0.003 0.000 0.911 29 Q CB 0.370 29.107 28.738 -0.001 0.000 1.032 29 Q HN 0.617 nan 8.270 nan 0.000 0.510 30 T N 1.371 115.924 114.554 -0.002 0.000 2.620 30 T HA -0.290 4.060 4.350 0.000 0.000 0.267 30 T C 1.897 176.595 174.700 -0.002 0.000 1.044 30 T CA 1.768 63.867 62.100 -0.002 0.000 1.161 30 T CB -0.321 68.546 68.868 -0.003 0.000 0.862 30 T HN 0.409 nan 8.240 nan 0.000 0.438 31 A N 1.337 124.155 122.820 -0.003 0.000 1.873 31 A HA 0.240 4.560 4.320 0.000 0.000 0.215 31 A C 2.700 180.284 177.584 -0.001 0.000 1.186 31 A CA 1.858 53.894 52.037 -0.003 0.000 0.616 31 A CB -1.195 17.803 19.000 -0.003 0.000 0.823 31 A HN 0.541 nan 8.150 nan 0.000 0.442 32 A N -0.453 122.369 122.820 0.002 0.000 1.877 32 A HA -0.070 4.250 4.320 0.000 0.000 0.216 32 A C 2.142 179.732 177.584 0.011 0.000 1.186 32 A CA 1.604 53.646 52.037 0.008 0.000 0.620 32 A CB -0.596 18.410 19.000 0.009 0.000 0.822 32 A HN 0.433 nan 8.150 nan 0.000 0.443 33 L N -0.449 120.779 121.223 0.008 0.000 2.083 33 L HA -0.128 4.212 4.340 0.000 0.000 0.209 33 L C 2.569 179.437 176.870 -0.002 0.000 1.083 33 L CA 2.096 56.941 54.840 0.008 0.000 0.752 33 L CB -0.852 41.211 42.059 0.007 0.000 0.899 33 L HN 0.539 nan 8.230 nan 0.000 0.433 34 R N -0.006 120.491 120.500 -0.005 0.000 2.092 34 R HA -0.165 4.175 4.340 0.000 0.000 0.231 34 R C 1.835 178.125 176.300 -0.016 0.000 1.119 34 R CA 1.830 57.923 56.100 -0.012 0.000 0.970 34 R CB -0.089 30.205 30.300 -0.010 0.000 0.864 34 R HN 0.523 nan 8.270 nan 0.000 0.440 35 N N -0.397 118.297 118.700 -0.010 0.000 2.396 35 N HA -0.107 4.633 4.740 0.000 0.000 0.180 35 N C 1.281 176.779 175.510 -0.020 0.000 1.028 35 N CA 1.126 54.169 53.050 -0.012 0.000 0.893 35 N CB 0.133 38.618 38.487 -0.002 0.000 0.967 35 N HN 0.240 nan 8.380 nan 0.000 0.440 36 S N 0.163 115.853 115.700 -0.016 0.000 2.593 36 S HA 0.120 4.590 4.470 0.000 0.000 0.217 36 S C 0.485 175.042 174.600 -0.071 0.000 0.966 36 S CA -0.109 58.071 58.200 -0.034 0.000 0.914 36 S CB -0.175 63.029 63.200 0.007 0.000 0.776 36 S HN 0.134 nan 8.310 nan 0.000 0.523 37 L N 2.594 123.782 121.223 -0.059 0.000 2.261 37 L HA 0.524 4.864 4.340 0.000 0.000 0.289 37 L C 0.099 176.915 176.870 -0.090 0.000 1.059 37 L CA -0.330 54.466 54.840 -0.073 0.000 0.816 37 L CB 1.144 43.171 42.059 -0.054 0.000 1.191 37 L HN 0.207 nan 8.230 nan 0.000 0.431 38 S N 1.278 116.905 115.700 -0.121 0.000 2.538 38 S HA 0.388 4.858 4.470 0.000 0.000 0.288 38 S C -0.237 174.238 174.600 -0.210 0.000 1.108 38 S CA -0.810 57.311 58.200 -0.132 0.000 0.971 38 S CB 1.451 64.582 63.200 -0.114 0.000 1.041 38 S HN 0.677 nan 8.310 nan 0.000 0.483 39 D N 2.102 122.368 120.400 -0.222 0.000 2.424 39 D HA 0.158 4.798 4.640 0.000 0.000 0.220 39 D C 0.161 176.328 176.300 -0.222 0.000 1.150 39 D CA -0.374 53.389 54.000 -0.394 0.000 0.831 39 D CB -0.209 40.410 40.800 -0.301 0.000 0.981 39 D HN 0.501 nan 8.370 nan 0.000 0.500 40 K N 0.869 121.217 120.400 -0.087 0.000 2.258 40 K HA 0.360 4.680 4.320 0.000 0.000 0.264 40 K C -2.362 174.323 176.600 0.142 0.000 1.007 40 K CA -1.543 54.754 56.287 0.017 0.000 0.941 40 K CB -0.309 32.187 32.500 -0.006 0.000 0.966 40 K HN -0.128 nan 8.250 nan 0.000 0.480 41 P HA 0.038 nan 4.420 nan 0.000 0.272 41 P C -0.872 176.458 177.300 0.049 0.000 1.223 41 P CA -0.378 62.791 63.100 0.116 0.000 0.784 41 P CB 0.941 32.665 31.700 0.039 0.000 0.923 42 A N 2.315 125.125 122.820 -0.017 0.000 2.327 42 A HA 0.228 4.548 4.320 0.000 0.000 0.283 42 A C 1.358 178.910 177.584 -0.054 0.000 1.127 42 A CA -0.514 51.500 52.037 -0.037 0.000 0.810 42 A CB 0.305 19.264 19.000 -0.069 0.000 1.066 42 A HN 0.642 nan 8.150 nan 0.000 0.492 43 K N 1.148 121.518 120.400 -0.051 0.000 2.128 43 K HA 0.014 4.334 4.320 0.000 0.000 0.202 43 K C -0.020 176.513 176.600 -0.112 0.000 1.050 43 K CA 0.784 57.044 56.287 -0.045 0.000 0.966 43 K CB -0.016 32.478 32.500 -0.010 0.000 0.759 43 K HN 0.845 nan 8.250 nan 0.000 0.454 44 N N 0.004 118.587 118.700 -0.195 0.000 2.380 44 N HA 0.379 5.119 4.740 0.000 0.000 0.290 44 N C -1.038 174.277 175.510 -0.325 0.000 1.236 44 N CA -0.546 52.227 53.050 -0.462 0.000 0.780 44 N CB 2.179 40.085 38.487 -0.968 0.000 1.438 44 N HN -0.038 nan 8.380 nan 0.000 0.491 45 I N 1.385 121.727 120.570 -0.381 0.000 2.571 45 I HA 0.403 4.573 4.170 0.000 0.000 0.289 45 I C -0.943 175.005 176.117 -0.282 0.000 1.115 45 I CA -0.505 60.681 61.300 -0.189 0.000 1.045 45 I CB 2.216 40.228 38.000 0.021 0.000 1.238 45 I HN 0.289 nan 8.210 nan 0.000 0.424 46 I N 6.822 127.289 120.570 -0.171 0.000 2.382 46 I HA 0.312 4.482 4.170 0.000 0.000 0.286 46 I C -0.944 175.080 176.117 -0.154 0.000 1.002 46 I CA -0.704 60.499 61.300 -0.161 0.000 1.135 46 I CB 1.948 39.929 38.000 -0.031 0.000 1.288 46 I HN 0.281 nan 8.210 nan 0.000 0.448 47 L N 8.320 129.408 121.223 -0.225 0.000 2.280 47 L HA 0.500 4.840 4.340 0.000 0.000 0.287 47 L C -1.071 175.695 176.870 -0.172 0.000 1.023 47 L CA -0.244 54.493 54.840 -0.172 0.000 0.819 47 L CB 0.830 42.813 42.059 -0.126 0.000 1.212 47 L HN 0.370 nan 8.230 nan 0.000 0.420 48 L N 6.583 127.706 121.223 -0.166 0.000 2.272 48 L HA 0.477 4.817 4.340 0.000 0.000 0.289 48 L C -0.394 176.356 176.870 -0.200 0.000 1.032 48 L CA -0.400 54.346 54.840 -0.157 0.000 0.810 48 L CB 1.520 43.497 42.059 -0.137 0.000 1.205 48 L HN 0.494 nan 8.230 nan 0.000 0.422 49 I N 2.694 123.157 120.570 -0.179 0.000 2.389 49 I HA 0.356 4.526 4.170 0.000 0.000 0.288 49 I C 0.735 176.769 176.117 -0.140 0.000 0.999 49 I CA -0.332 60.847 61.300 -0.202 0.000 1.129 49 I CB 1.710 39.607 38.000 -0.170 0.000 1.288 49 I HN 0.580 nan 8.210 nan 0.000 0.444 50 G N 4.992 113.697 108.800 -0.159 0.000 2.404 50 G HA2 0.132 4.092 3.960 0.000 0.000 0.316 50 G HA3 0.132 4.092 3.960 0.000 0.000 0.316 50 G C -0.170 174.650 174.900 -0.133 0.000 1.074 50 G CA -0.332 44.684 45.100 -0.141 0.000 0.989 50 G HN 0.604 nan 8.290 nan 0.000 0.430 51 D N 2.273 122.619 120.400 -0.090 0.000 2.412 51 D HA 0.273 4.913 4.640 0.000 0.000 0.257 51 D C 1.446 177.667 176.300 -0.132 0.000 1.217 51 D CA 1.433 55.376 54.000 -0.096 0.000 0.897 51 D CB 0.738 41.549 40.800 0.017 0.000 1.132 51 D HN 0.790 nan 8.370 nan 0.000 0.493 52 G N 4.201 112.788 108.800 -0.355 0.000 2.160 52 G HA2 -0.296 3.664 3.960 0.000 0.000 0.251 52 G HA3 -0.296 3.664 3.960 0.000 0.000 0.251 52 G C 0.590 175.446 174.900 -0.072 0.000 1.008 52 G CA 0.405 45.388 45.100 -0.195 0.000 0.724 52 G HN 0.580 nan 8.290 nan 0.000 0.514 53 M N 1.910 121.430 119.600 -0.132 0.000 3.117 53 M HA 0.492 4.972 4.480 0.000 0.000 0.292 53 M C 1.033 177.297 176.300 -0.061 0.000 1.357 53 M CA 0.317 55.565 55.300 -0.087 0.000 1.463 53 M CB -0.485 32.045 32.600 -0.116 0.000 1.105 53 M HN 0.254 nan 8.290 nan 0.000 0.553 54 G N 1.839 110.633 108.800 -0.010 0.000 2.553 54 G HA2 0.095 4.055 3.960 0.000 0.000 0.278 54 G HA3 0.095 4.055 3.960 0.000 0.000 0.278 54 G C -0.080 174.836 174.900 0.026 0.000 1.349 54 G CA -0.367 44.747 45.100 0.024 0.000 1.037 54 G HN 0.710 nan 8.290 nan 0.000 0.508 55 D N -1.041 119.385 120.400 0.044 0.000 2.178 55 D HA -0.114 4.526 4.640 0.000 0.000 0.201 55 D C 2.522 178.848 176.300 0.044 0.000 0.980 55 D CA 1.578 55.604 54.000 0.043 0.000 0.842 55 D CB 0.167 40.997 40.800 0.050 0.000 0.948 55 D HN 0.259 nan 8.370 nan 0.000 0.472 56 S N -0.052 115.674 115.700 0.042 0.000 2.356 56 S HA -0.196 4.274 4.470 0.000 0.000 0.223 56 S C 1.772 176.388 174.600 0.027 0.000 1.032 56 S CA 1.136 59.355 58.200 0.031 0.000 1.005 56 S CB -0.093 63.121 63.200 0.024 0.000 0.867 56 S HN 0.065 nan 8.310 nan 0.000 0.449 57 E N 1.162 121.376 120.200 0.023 0.000 2.077 57 E HA -0.015 4.335 4.350 0.000 0.000 0.193 57 E C 1.911 178.536 176.600 0.042 0.000 0.989 57 E CA 1.250 57.659 56.400 0.014 0.000 0.800 57 E CB -0.338 29.356 29.700 -0.010 0.000 0.746 57 E HN 0.605 nan 8.360 nan 0.000 0.452 58 I N 0.400 121.002 120.570 0.052 0.000 2.202 58 I HA -0.264 3.906 4.170 0.000 0.000 0.242 58 I C 2.016 178.238 176.117 0.175 0.000 1.091 58 I CA 1.373 62.743 61.300 0.116 0.000 1.368 58 I CB -0.451 37.603 38.000 0.090 0.000 1.058 58 I HN 0.115 nan 8.210 nan 0.000 0.410 59 T N 0.829 115.446 114.554 0.105 0.000 2.746 59 T HA -0.144 4.206 4.350 0.000 0.000 0.267 59 T C 2.070 176.822 174.700 0.086 0.000 1.039 59 T CA 1.430 63.580 62.100 0.082 0.000 1.142 59 T CB -0.337 68.563 68.868 0.054 0.000 0.866 59 T HN 0.469 nan 8.240 nan 0.000 0.444 60 A N 1.444 124.315 122.820 0.085 0.000 1.902 60 A HA 0.194 4.514 4.320 0.000 0.000 0.217 60 A C 2.642 180.320 177.584 0.158 0.000 1.181 60 A CA 1.764 53.858 52.037 0.095 0.000 0.623 60 A CB -1.069 17.964 19.000 0.056 0.000 0.818 60 A HN 0.507 nan 8.150 nan 0.000 0.443 61 A N -0.447 122.486 122.820 0.187 0.000 1.898 61 A HA -0.125 4.195 4.320 0.000 0.000 0.216 61 A C 2.265 180.039 177.584 0.316 0.000 1.181 61 A CA 1.611 53.825 52.037 0.295 0.000 0.620 61 A CB -0.470 18.708 19.000 0.298 0.000 0.819 61 A HN 0.545 nan 8.150 nan 0.000 0.442 62 R N -0.288 120.289 120.500 0.128 0.000 2.066 62 R HA -0.147 4.193 4.340 0.000 0.000 0.232 62 R C 1.768 177.985 176.300 -0.138 0.000 1.131 62 R CA 1.645 57.531 56.100 -0.357 0.000 0.955 62 R CB -0.338 29.776 30.300 -0.310 0.000 0.851 62 R HN 0.489 nan 8.270 nan 0.000 0.432 63 N N 0.072 118.773 118.700 0.001 0.000 2.069 63 N HA -0.228 4.512 4.740 0.000 0.000 0.191 63 N C 1.492 177.032 175.510 0.049 0.000 1.031 63 N CA 1.459 54.523 53.050 0.023 0.000 0.852 63 N CB -0.618 37.904 38.487 0.058 0.000 1.018 63 N HN 0.317 nan 8.380 nan 0.000 0.423 64 Y N 0.959 121.284 120.300 0.041 0.000 2.109 64 Y HA -0.037 4.513 4.550 0.000 0.000 0.285 64 Y C 2.278 178.237 175.900 0.099 0.000 1.131 64 Y CA 1.999 60.151 58.100 0.088 0.000 1.121 64 Y CB -0.440 38.118 38.460 0.162 0.000 0.987 64 Y HN 0.068 nan 8.280 nan 0.000 0.495 65 A N -0.525 122.472 122.820 0.294 0.000 1.935 65 A HA -0.016 4.304 4.320 0.000 0.000 0.214 65 A C 1.814 179.409 177.584 0.018 0.000 1.178 65 A CA 1.574 53.758 52.037 0.245 0.000 0.640 65 A CB -0.212 19.058 19.000 0.449 0.000 0.825 65 A HN 0.497 nan 8.150 nan 0.000 0.447 66 E N -1.255 118.879 120.200 -0.111 0.000 2.490 66 E HA 0.331 4.681 4.350 0.000 0.000 0.209 66 E C 0.753 177.286 176.600 -0.111 0.000 0.971 66 E CA 0.690 57.001 56.400 -0.149 0.000 0.988 66 E CB 0.505 30.023 29.700 -0.304 0.000 1.029 66 E HN 0.708 nan 8.360 nan 0.000 0.496 67 G N 0.987 109.725 108.800 -0.103 0.000 2.690 67 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 67 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 67 G C 0.802 175.663 174.900 -0.064 0.000 1.277 67 G CA -0.125 44.930 45.100 -0.076 0.000 0.799 67 G HN 0.195 nan 8.290 nan 0.000 0.613 68 A N 0.243 123.039 122.820 -0.040 0.000 1.917 68 A HA 0.212 4.532 4.320 0.000 0.000 0.219 68 A C 2.684 180.253 177.584 -0.025 0.000 1.182 68 A CA 2.777 54.799 52.037 -0.026 0.000 0.633 68 A CB -0.684 18.307 19.000 -0.015 0.000 0.819 68 A HN 2.424 nan 8.150 nan 0.000 0.448 69 G N -1.119 107.667 108.800 -0.024 0.000 3.088 69 G HA2 0.409 4.369 3.960 0.000 0.000 0.212 69 G HA3 0.409 4.369 3.960 0.000 0.000 0.212 69 G C 0.726 175.622 174.900 -0.007 0.000 1.173 69 G CA 0.658 45.748 45.100 -0.017 0.000 0.779 69 G HN 0.756 nan 8.290 nan 0.000 0.540 70 G N -0.200 108.589 108.800 -0.018 0.000 2.508 70 G HA2 0.526 4.486 3.960 0.000 0.000 0.278 70 G HA3 0.526 4.486 3.960 0.000 0.000 0.278 70 G C -0.838 174.115 174.900 0.089 0.000 1.389 70 G CA -0.715 44.390 45.100 0.009 0.000 1.050 70 G HN 0.633 nan 8.290 nan 0.000 0.522 71 F N -1.888 117.961 119.950 -0.167 0.000 2.654 71 F HA 0.554 5.081 4.527 0.000 0.000 0.314 71 F C -1.878 173.856 175.800 -0.110 0.000 1.116 71 F CA -1.561 56.355 58.000 -0.140 0.000 1.017 71 F CB 1.060 40.029 39.000 -0.052 0.000 1.285 71 F HN 0.302 nan 8.300 nan 0.000 0.448 72 F N 5.162 124.839 119.950 -0.456 0.000 2.502 72 F HA 0.270 4.797 4.527 0.000 0.000 0.371 72 F C 1.654 176.875 175.800 -0.964 0.000 1.083 72 F CA -0.100 57.594 58.000 -0.509 0.000 1.174 72 F CB 1.140 39.982 39.000 -0.262 0.000 1.096 72 F HN 0.732 nan 8.300 nan 0.000 0.545 73 K N 2.148 122.176 120.400 -0.621 0.000 2.280 73 K HA -0.103 4.217 4.320 0.000 0.000 0.202 73 K C 1.732 178.159 176.600 -0.288 0.000 1.047 73 K CA 1.287 57.225 56.287 -0.582 0.000 0.942 73 K CB -0.058 32.311 32.500 -0.218 0.000 0.739 73 K HN 0.881 nan 8.250 nan 0.000 0.457 74 G N 0.658 109.337 108.800 -0.201 0.000 2.765 74 G HA2 -0.029 3.931 3.960 0.000 0.000 0.218 74 G HA3 -0.029 3.931 3.960 0.000 0.000 0.218 74 G C 1.365 176.188 174.900 -0.128 0.000 1.271 74 G CA -0.031 44.981 45.100 -0.146 0.000 0.865 74 G HN 0.133 nan 8.290 nan 0.000 0.604 75 I N 1.575 122.054 120.570 -0.151 0.000 2.194 75 I HA -0.166 4.004 4.170 0.000 0.000 0.246 75 I C 1.504 177.617 176.117 -0.006 0.000 1.093 75 I CA 1.362 62.595 61.300 -0.113 0.000 1.355 75 I CB -0.048 37.824 38.000 -0.214 0.000 1.046 75 I HN 0.092 nan 8.210 nan 0.000 0.413 76 D N 0.486 120.909 120.400 0.038 0.000 2.339 76 D HA 0.122 4.762 4.640 0.000 0.000 0.217 76 D C 1.768 178.198 176.300 0.217 0.000 1.050 76 D CA 0.512 54.596 54.000 0.140 0.000 0.856 76 D CB 0.405 41.358 40.800 0.256 0.000 0.922 76 D HN 0.303 nan 8.370 nan 0.000 0.518 77 A N 0.130 123.025 122.820 0.125 0.000 2.218 77 A HA 0.122 4.442 4.320 0.000 0.000 0.209 77 A C 0.889 178.530 177.584 0.096 0.000 1.168 77 A CA -0.098 52.050 52.037 0.184 0.000 0.804 77 A CB -0.154 18.915 19.000 0.115 0.000 0.834 77 A HN 0.101 nan 8.150 nan 0.000 0.482 78 L N 1.368 122.633 121.223 0.071 0.000 2.369 78 L HA 0.185 4.525 4.340 0.000 0.000 0.279 78 L C -0.864 176.067 176.870 0.101 0.000 1.108 78 L CA -1.117 53.776 54.840 0.087 0.000 0.852 78 L CB 0.524 42.622 42.059 0.064 0.000 1.169 78 L HN 0.158 nan 8.230 nan 0.000 0.452 79 P HA -0.100 nan 4.420 nan 0.000 0.219 79 P C 0.153 177.494 177.300 0.067 0.000 1.150 79 P CA 0.943 64.103 63.100 0.100 0.000 0.814 79 P CB 0.411 32.186 31.700 0.125 0.000 0.787 80 L N 1.320 122.580 121.223 0.062 0.000 2.264 80 L HA 0.342 4.682 4.340 0.000 0.000 0.289 80 L C 0.721 177.604 176.870 0.022 0.000 1.044 80 L CA 0.059 54.919 54.840 0.033 0.000 0.807 80 L CB 0.539 42.609 42.059 0.019 0.000 1.192 80 L HN 0.044 nan 8.230 nan 0.000 0.425 81 T N -0.249 114.316 114.554 0.017 0.000 2.906 81 T HA 0.955 5.305 4.350 0.000 0.000 0.295 81 T C -0.048 174.657 174.700 0.007 0.000 1.061 81 T CA -0.656 61.448 62.100 0.006 0.000 1.000 81 T CB 2.765 71.641 68.868 0.015 0.000 1.103 81 T HN 0.762 nan 8.240 nan 0.000 0.486 82 G N 0.220 109.017 108.800 -0.004 0.000 2.682 82 G HA2 0.599 4.559 3.960 0.000 0.000 0.303 82 G HA3 0.599 4.559 3.960 0.000 0.000 0.303 82 G C -2.207 172.703 174.900 0.016 0.000 1.341 82 G CA -0.934 44.176 45.100 0.017 0.000 0.784 82 G HN 0.734 nan 8.290 nan 0.000 0.497 83 Q N -0.481 119.357 119.800 0.063 0.000 2.347 83 Q HA 0.607 4.947 4.340 0.000 0.000 0.271 83 Q C -1.341 174.791 176.000 0.220 0.000 1.064 83 Q CA -0.815 55.053 55.803 0.108 0.000 0.800 83 Q CB 2.582 31.385 28.738 0.108 0.000 1.304 83 Q HN 0.716 nan 8.270 nan 0.000 0.438 84 Y N -1.333 119.028 120.300 0.102 0.000 2.536 84 Y HA 0.836 5.386 4.550 0.000 0.000 0.347 84 Y C -0.626 175.360 175.900 0.144 0.000 1.000 84 Y CA -1.925 56.246 58.100 0.118 0.000 1.051 84 Y CB 0.492 39.021 38.460 0.115 0.000 1.259 84 Y HN 0.566 nan 8.280 nan 0.000 0.468 85 T N 0.113 114.728 114.554 0.101 0.000 2.882 85 T HA 0.458 4.808 4.350 0.000 0.000 0.287 85 T C -0.492 174.056 174.700 -0.253 0.000 0.992 85 T CA -0.230 61.837 62.100 -0.055 0.000 1.076 85 T CB 0.646 69.582 68.868 0.113 0.000 0.961 85 T HN 0.953 nan 8.240 nan 0.000 0.490 86 H N -0.826 118.197 119.070 -0.077 0.000 2.750 86 H HA 0.297 4.853 4.556 0.000 0.000 0.252 86 H C -0.298 174.974 175.328 -0.094 0.000 1.176 86 H CA -1.210 54.730 56.048 -0.179 0.000 0.987 86 H CB -1.249 28.458 29.762 -0.091 0.000 1.810 86 H HN 0.726 nan 8.280 nan 0.000 0.630 87 Y N 0.647 120.901 120.300 -0.076 0.000 2.702 87 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 87 Y C 0.464 176.357 175.900 -0.011 0.000 1.235 87 Y CA -0.704 57.389 58.100 -0.012 0.000 1.492 87 Y CB 0.369 38.815 38.460 -0.022 0.000 1.308 87 Y HN 0.323 nan 8.280 nan 0.000 0.589 88 A N 4.374 127.254 122.820 0.100 0.000 2.517 88 A HA 0.832 5.152 4.320 0.000 0.000 0.280 88 A C -0.814 176.811 177.584 0.070 0.000 1.353 88 A CA -1.071 50.977 52.037 0.018 0.000 0.907 88 A CB 0.473 19.486 19.000 0.021 0.000 1.495 88 A HN 0.830 nan 8.150 nan 0.000 0.506 89 L N 0.239 121.483 121.223 0.036 0.000 2.370 89 L HA 0.373 4.713 4.340 0.000 0.000 0.266 89 L C -0.106 176.782 176.870 0.031 0.000 1.002 89 L CA -0.835 54.024 54.840 0.032 0.000 0.818 89 L CB 1.735 43.812 42.059 0.029 0.000 1.325 89 L HN 0.775 nan 8.230 nan 0.000 0.418 90 N N 2.170 120.862 118.700 -0.012 0.000 2.470 90 N HA 0.015 4.755 4.740 0.000 0.000 0.268 90 N C 0.560 176.053 175.510 -0.029 0.000 1.136 90 N CA 0.108 53.146 53.050 -0.019 0.000 0.961 90 N CB 1.509 39.970 38.487 -0.044 0.000 1.067 90 N HN 0.684 nan 8.380 nan 0.000 0.468 91 K N 4.043 124.406 120.400 -0.061 0.000 2.032 91 K HA -0.176 4.144 4.320 0.000 0.000 0.209 91 K C 1.307 177.820 176.600 -0.145 0.000 1.048 91 K CA 1.500 57.677 56.287 -0.182 0.000 0.927 91 K CB 0.202 32.408 32.500 -0.490 0.000 0.712 91 K HN 0.514 nan 8.250 nan 0.000 0.441 92 K N -0.276 120.056 120.400 -0.112 0.000 1.973 92 K HA -0.126 4.194 4.320 0.000 0.000 0.212 92 K C 2.315 178.889 176.600 -0.043 0.000 1.047 92 K CA 2.189 58.432 56.287 -0.074 0.000 0.937 92 K CB -0.509 31.955 32.500 -0.060 0.000 0.721 92 K HN 0.367 nan 8.250 nan 0.000 0.440 93 T N -2.600 111.932 114.554 -0.036 0.000 3.014 93 T HA 0.096 4.446 4.350 0.000 0.000 0.263 93 T C 1.605 176.296 174.700 -0.015 0.000 1.078 93 T CA 0.841 62.928 62.100 -0.021 0.000 1.135 93 T CB -0.057 68.798 68.868 -0.022 0.000 0.895 93 T HN 0.444 nan 8.240 nan 0.000 0.480 94 G N 1.321 110.106 108.800 -0.025 0.000 2.159 94 G HA2 -0.246 3.714 3.960 0.000 0.000 0.256 94 G HA3 -0.246 3.714 3.960 0.000 0.000 0.256 94 G C 0.023 174.914 174.900 -0.014 0.000 0.977 94 G CA 0.356 45.446 45.100 -0.017 0.000 0.652 94 G HN 0.706 nan 8.290 nan 0.000 0.531 95 K N 0.714 121.095 120.400 -0.032 0.000 2.126 95 K HA 0.460 4.780 4.320 0.000 0.000 0.257 95 K C -2.351 174.187 176.600 -0.104 0.000 1.007 95 K CA -1.891 54.362 56.287 -0.057 0.000 0.928 95 K CB 0.755 33.220 32.500 -0.058 0.000 1.013 95 K HN -0.000 nan 8.250 nan 0.000 0.473 96 P HA -0.036 nan 4.420 nan 0.000 0.269 96 P C -1.119 175.870 177.300 -0.518 0.000 1.209 96 P CA 0.140 63.053 63.100 -0.311 0.000 0.776 96 P CB 0.460 31.826 31.700 -0.558 0.000 0.876 97 D N 1.644 121.849 120.400 -0.325 0.000 2.453 97 D HA 0.144 4.784 4.640 0.000 0.000 0.238 97 D C 0.313 176.499 176.300 -0.191 0.000 1.088 97 D CA -0.502 53.342 54.000 -0.260 0.000 0.854 97 D CB 0.321 41.081 40.800 -0.067 0.000 1.076 97 D HN 0.233 nan 8.370 nan 0.000 0.533 98 Y N 1.559 121.903 120.300 0.074 0.000 2.315 98 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 98 Y C 1.061 177.030 175.900 0.116 0.000 1.154 98 Y CA 0.543 58.690 58.100 0.078 0.000 1.229 98 Y CB -0.042 38.434 38.460 0.026 0.000 0.980 98 Y HN 0.160 nan 8.280 nan 0.000 0.540 99 V N 0.382 120.423 119.914 0.212 0.000 2.326 99 V HA 0.228 4.348 4.120 0.000 0.000 0.281 99 V C 0.227 176.408 176.094 0.145 0.000 1.015 99 V CA -1.004 61.412 62.300 0.193 0.000 0.823 99 V CB 1.226 33.137 31.823 0.146 0.000 1.009 99 V HN 0.052 nan 8.190 nan 0.000 0.436 100 T N 3.316 117.985 114.554 0.191 0.000 2.849 100 T HA 0.331 4.681 4.350 0.000 0.000 0.284 100 T C -0.171 174.597 174.700 0.113 0.000 1.004 100 T CA -0.453 61.730 62.100 0.137 0.000 1.021 100 T CB 0.992 69.963 68.868 0.173 0.000 1.013 100 T HN 0.929 nan 8.240 nan 0.000 0.527 101 D N 0.948 121.397 120.400 0.081 0.000 2.549 101 D HA 0.318 4.958 4.640 0.000 0.000 0.270 101 D C 1.033 177.428 176.300 0.158 0.000 1.181 101 D CA -0.593 53.472 54.000 0.108 0.000 1.070 101 D CB 0.541 41.360 40.800 0.031 0.000 1.154 101 D HN 0.426 nan 8.370 nan 0.000 0.602 102 S N -0.591 115.241 115.700 0.221 0.000 2.402 102 S HA -0.011 4.459 4.470 0.000 0.000 0.229 102 S C 1.883 176.509 174.600 0.044 0.000 1.021 102 S CA 0.946 59.275 58.200 0.216 0.000 0.974 102 S CB -0.429 62.921 63.200 0.249 0.000 0.800 102 S HN 0.654 nan 8.310 nan 0.000 0.484 103 A N 1.955 124.768 122.820 -0.012 0.000 1.855 103 A HA 0.219 4.539 4.320 0.000 0.000 0.215 103 A C 2.404 179.868 177.584 -0.200 0.000 1.191 103 A CA 1.525 53.493 52.037 -0.116 0.000 0.613 103 A CB -1.231 17.701 19.000 -0.113 0.000 0.829 103 A HN 0.513 nan 8.150 nan 0.000 0.442 104 A N 0.296 123.013 122.820 -0.171 0.000 1.972 104 A HA -0.077 4.243 4.320 0.000 0.000 0.219 104 A C 2.480 179.940 177.584 -0.206 0.000 1.169 104 A CA 2.332 54.246 52.037 -0.205 0.000 0.635 104 A CB -0.889 18.022 19.000 -0.148 0.000 0.810 104 A HN 0.881 nan 8.150 nan 0.000 0.446 105 S N 0.243 115.861 115.700 -0.136 0.000 2.357 105 S HA 0.078 4.548 4.470 0.000 0.000 0.221 105 S C 2.149 176.465 174.600 -0.473 0.000 1.031 105 S CA 1.141 59.276 58.200 -0.109 0.000 0.982 105 S CB -0.767 62.506 63.200 0.121 0.000 0.853 105 S HN 0.853 nan 8.310 nan 0.000 0.458 106 A N 1.817 124.169 122.820 -0.781 0.000 1.933 106 A HA -0.028 4.292 4.320 0.000 0.000 0.218 106 A C 2.386 179.251 177.584 -1.198 0.000 1.175 106 A CA 2.018 53.057 52.037 -1.663 0.000 0.628 106 A CB -1.632 16.866 19.000 -0.838 0.000 0.814 106 A HN 0.544 nan 8.150 nan 0.000 0.444 107 T N 0.247 114.412 114.554 -0.648 0.000 2.788 107 T HA -0.019 4.331 4.350 0.000 0.000 0.268 107 T C 2.211 176.653 174.700 -0.431 0.000 1.044 107 T CA 1.468 63.285 62.100 -0.471 0.000 1.139 107 T CB -0.417 68.241 68.868 -0.350 0.000 0.867 107 T HN 0.606 nan 8.240 nan 0.000 0.454 108 A N 1.477 124.071 122.820 -0.375 0.000 1.883 108 A HA -0.121 4.199 4.320 0.000 0.000 0.217 108 A C 2.143 179.670 177.584 -0.095 0.000 1.186 108 A CA 1.923 53.824 52.037 -0.226 0.000 0.624 108 A CB -1.078 17.831 19.000 -0.152 0.000 0.822 108 A HN 0.868 nan 8.150 nan 0.000 0.444 109 W N 0.744 122.040 121.300 -0.007 0.000 2.658 109 W HA 0.090 4.751 4.660 0.000 0.000 0.263 109 W C 1.771 178.383 176.519 0.156 0.000 1.274 109 W CA 1.146 58.552 57.345 0.101 0.000 1.343 109 W CB -0.852 28.694 29.460 0.144 0.000 1.106 109 W HN 0.336 nan 8.180 nan 0.000 0.615 110 S N -1.695 113.937 115.700 -0.114 0.000 2.503 110 S HA 0.121 4.591 4.470 0.000 0.000 0.217 110 S C 1.392 175.949 174.600 -0.073 0.000 0.999 110 S CA 0.964 59.184 58.200 0.034 0.000 0.914 110 S CB -0.279 62.824 63.200 -0.162 0.000 0.782 110 S HN 0.188 nan 8.310 nan 0.000 0.520 111 T N -0.012 114.282 114.554 -0.434 0.000 2.989 111 T HA 0.481 4.831 4.350 0.000 0.000 0.250 111 T C 1.238 175.017 174.700 -1.534 0.000 0.981 111 T CA 0.614 62.221 62.100 -0.821 0.000 0.980 111 T CB 0.250 68.859 68.868 -0.432 0.000 1.133 111 T HN 0.784 nan 8.240 nan 0.000 0.489 112 G N 1.294 109.508 108.800 -0.978 0.000 2.157 112 G HA2 -0.173 3.787 3.960 0.000 0.000 0.248 112 G HA3 -0.173 3.787 3.960 0.000 0.000 0.248 112 G C 0.051 174.809 174.900 -0.237 0.000 0.979 112 G CA 0.240 44.983 45.100 -0.595 0.000 0.650 112 G HN 0.676 nan 8.290 nan 0.000 0.529 113 V N 0.751 120.460 119.914 -0.342 0.000 2.656 113 V HA 0.680 4.800 4.120 0.000 0.000 0.307 113 V C 0.116 176.072 176.094 -0.231 0.000 1.051 113 V CA -1.235 60.899 62.300 -0.276 0.000 0.893 113 V CB 1.663 33.211 31.823 -0.459 0.000 0.999 113 V HN 0.203 nan 8.190 nan 0.000 0.426 114 K N 2.727 123.023 120.400 -0.173 0.000 2.180 114 K HA 0.487 4.807 4.320 0.000 0.000 0.251 114 K C -0.093 176.419 176.600 -0.146 0.000 1.014 114 K CA 0.001 56.186 56.287 -0.169 0.000 0.913 114 K CB 1.420 33.833 32.500 -0.145 0.000 1.008 114 K HN 0.856 nan 8.250 nan 0.000 0.490 115 T N -0.294 114.178 114.554 -0.136 0.000 2.665 115 T HA 0.418 4.768 4.350 0.000 0.000 0.303 115 T C -1.603 173.062 174.700 -0.060 0.000 1.334 115 T CA -0.747 61.285 62.100 -0.112 0.000 1.011 115 T CB 0.336 69.065 68.868 -0.233 0.000 1.573 115 T HN 0.424 nan 8.240 nan 0.000 0.492 116 Y N 0.814 121.066 120.300 -0.080 0.000 2.335 116 Y HA 0.697 5.247 4.550 0.000 0.000 0.323 116 Y C 0.385 176.255 175.900 -0.051 0.000 1.224 116 Y CA -1.404 56.659 58.100 -0.062 0.000 1.241 116 Y CB 0.067 38.492 38.460 -0.058 0.000 1.235 116 Y HN 0.353 nan 8.280 nan 0.000 0.492 117 N N 1.379 120.114 118.700 0.058 0.000 2.411 117 N HA 0.279 5.019 4.740 0.000 0.000 0.261 117 N C 1.023 176.526 175.510 -0.013 0.000 1.248 117 N CA 1.405 54.452 53.050 -0.006 0.000 0.885 117 N CB 0.810 39.316 38.487 0.031 0.000 1.062 117 N HN 1.113 nan 8.380 nan 0.000 0.471 118 G N 0.088 108.825 108.800 -0.104 0.000 2.238 118 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 118 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 118 G C 0.159 174.941 174.900 -0.198 0.000 0.996 118 G CA 0.064 45.118 45.100 -0.077 0.000 0.632 118 G HN 0.884 nan 8.290 nan 0.000 0.503 119 A N 0.444 122.958 122.820 -0.509 0.000 2.354 119 A HA 0.782 5.102 4.320 0.000 0.000 0.269 119 A C -0.014 177.360 177.584 -0.349 0.000 1.109 119 A CA 0.037 51.713 52.037 -0.602 0.000 0.800 119 A CB 0.568 18.809 19.000 -1.264 0.000 1.045 119 A HN 0.837 nan 8.150 nan 0.000 0.489 120 L N 2.188 123.267 121.223 -0.240 0.000 2.343 120 L HA 0.530 4.870 4.340 0.000 0.000 0.278 120 L C 1.138 177.878 176.870 -0.218 0.000 0.996 120 L CA 0.145 54.853 54.840 -0.220 0.000 0.831 120 L CB 1.657 43.615 42.059 -0.169 0.000 1.232 120 L HN 1.209 nan 8.230 nan 0.000 0.413 121 G N 2.893 111.539 108.800 -0.257 0.000 2.168 121 G HA2 -0.230 3.731 3.960 0.000 0.000 0.257 121 G HA3 -0.230 3.731 3.960 0.000 0.000 0.257 121 G C -0.064 174.867 174.900 0.051 0.000 0.997 121 G CA 0.490 45.454 45.100 -0.227 0.000 0.708 121 G HN 0.664 nan 8.290 nan 0.000 0.520 122 V N -2.618 117.297 119.914 0.001 0.000 2.962 122 V HA 0.856 4.976 4.120 0.000 0.000 0.313 122 V C 0.088 176.225 176.094 0.071 0.000 1.099 122 V CA -0.615 61.746 62.300 0.101 0.000 0.971 122 V CB 2.109 33.987 31.823 0.091 0.000 1.028 122 V HN 0.365 nan 8.190 nan 0.000 0.430 123 D N 2.285 122.796 120.400 0.186 0.000 2.478 123 D HA 0.248 4.888 4.640 0.000 0.000 0.274 123 D C 1.324 177.687 176.300 0.105 0.000 1.234 123 D CA -0.195 53.863 54.000 0.096 0.000 1.069 123 D CB 0.575 41.471 40.800 0.159 0.000 1.113 123 D HN 0.812 nan 8.370 nan 0.000 0.571 124 I N -3.053 117.490 120.570 -0.046 0.000 2.916 124 I HA -0.116 4.054 4.170 0.000 0.000 0.267 124 I C 0.857 176.869 176.117 -0.175 0.000 1.263 124 I CA 0.877 62.142 61.300 -0.058 0.000 1.471 124 I CB -0.521 37.366 38.000 -0.189 0.000 1.089 124 I HN 0.222 nan 8.210 nan 0.000 0.468 125 H N 1.798 120.934 119.070 0.110 0.000 2.539 125 H HA 0.227 4.783 4.556 0.000 0.000 0.269 125 H C 0.283 175.651 175.328 0.068 0.000 0.980 125 H CA 0.343 56.428 56.048 0.062 0.000 1.152 125 H CB -0.073 29.721 29.762 0.054 0.000 1.407 125 H HN 0.541 nan 8.280 nan 0.000 0.564 126 E N 0.084 120.394 120.200 0.183 0.000 3.070 126 E HA -0.189 4.161 4.350 0.000 0.000 0.285 126 E C 0.357 177.022 176.600 0.109 0.000 0.972 126 E CA 0.380 56.877 56.400 0.163 0.000 0.915 126 E CB -0.981 28.793 29.700 0.123 0.000 1.466 126 E HN 0.374 nan 8.360 nan 0.000 0.432 127 K N 1.845 122.311 120.400 0.110 0.000 2.205 127 K HA 0.160 4.480 4.320 0.000 0.000 0.279 127 K C -0.401 176.148 176.600 -0.086 0.000 1.027 127 K CA -0.475 55.810 56.287 -0.003 0.000 0.932 127 K CB 0.747 33.248 32.500 0.001 0.000 1.032 127 K HN -0.149 nan 8.250 nan 0.000 0.466 128 D N 2.749 123.056 120.400 -0.156 0.000 2.372 128 D HA 0.162 4.802 4.640 0.000 0.000 0.243 128 D C -0.298 175.786 176.300 -0.360 0.000 1.121 128 D CA 0.435 54.346 54.000 -0.148 0.000 0.898 128 D CB 0.515 41.169 40.800 -0.244 0.000 1.202 128 D HN 0.399 nan 8.370 nan 0.000 0.428 129 H N 0.312 119.404 119.070 0.038 0.000 2.806 129 H HA 0.330 4.886 4.556 0.000 0.000 0.367 129 H C -2.379 172.985 175.328 0.060 0.000 1.136 129 H CA -1.670 54.373 56.048 -0.009 0.000 1.178 129 H CB 1.904 31.627 29.762 -0.065 0.000 1.718 129 H HN 0.098 nan 8.280 nan 0.000 0.540 130 P HA 0.004 nan 4.420 nan 0.000 0.271 130 P C 0.207 177.578 177.300 0.118 0.000 1.216 130 P CA -0.100 63.080 63.100 0.133 0.000 0.776 130 P CB 0.606 32.359 31.700 0.087 0.000 0.881 131 T N -0.243 114.390 114.554 0.131 0.000 2.902 131 T HA 0.249 4.599 4.350 0.000 0.000 0.280 131 T C 1.106 175.859 174.700 0.088 0.000 0.992 131 T CA -0.570 61.568 62.100 0.064 0.000 1.015 131 T CB 0.439 69.304 68.868 -0.006 0.000 1.044 131 T HN 0.173 nan 8.240 nan 0.000 0.520 132 I N 1.181 121.796 120.570 0.074 0.000 2.454 132 I HA -0.010 4.160 4.170 0.000 0.000 0.254 132 I C 2.035 177.925 176.117 -0.378 0.000 1.156 132 I CA 1.117 62.315 61.300 -0.169 0.000 1.433 132 I CB -0.491 37.297 38.000 -0.354 0.000 1.082 132 I HN 0.787 nan 8.210 nan 0.000 0.432 133 L N 0.029 121.072 121.223 -0.299 0.000 2.027 133 L HA -0.200 4.140 4.340 0.000 0.000 0.206 133 L C 2.376 179.222 176.870 -0.039 0.000 1.074 133 L CA 1.607 56.350 54.840 -0.163 0.000 0.745 133 L CB -0.480 41.604 42.059 0.041 0.000 0.898 133 L HN 0.237 nan 8.230 nan 0.000 0.433 134 E N -0.347 119.853 120.200 0.000 0.000 2.085 134 E HA -0.281 4.069 4.350 0.000 0.000 0.194 134 E C 2.183 178.792 176.600 0.015 0.000 0.994 134 E CA 1.916 58.336 56.400 0.034 0.000 0.801 134 E CB -0.220 29.522 29.700 0.069 0.000 0.743 134 E HN 0.563 nan 8.360 nan 0.000 0.453 135 M N 0.330 119.926 119.600 -0.006 0.000 2.132 135 M HA -0.116 4.364 4.480 0.000 0.000 0.263 135 M C 2.515 178.795 176.300 -0.032 0.000 1.065 135 M CA 1.342 56.632 55.300 -0.016 0.000 1.122 135 M CB -0.205 32.379 32.600 -0.026 0.000 1.365 135 M HN 0.128 nan 8.290 nan 0.000 0.411 136 A N 0.625 123.407 122.820 -0.063 0.000 1.877 136 A HA -0.225 4.095 4.320 0.000 0.000 0.216 136 A C 2.126 179.725 177.584 0.025 0.000 1.186 136 A CA 2.142 54.163 52.037 -0.026 0.000 0.620 136 A CB -0.666 18.321 19.000 -0.022 0.000 0.822 136 A HN 0.444 nan 8.150 nan 0.000 0.443 137 K N -0.302 120.118 120.400 0.035 0.000 2.057 137 K HA -0.072 4.248 4.320 0.000 0.000 0.207 137 K C 2.078 178.697 176.600 0.033 0.000 1.049 137 K CA 1.350 57.665 56.287 0.047 0.000 0.931 137 K CB -0.361 32.169 32.500 0.052 0.000 0.714 137 K HN 0.353 nan 8.250 nan 0.000 0.440 138 A N 0.709 123.543 122.820 0.023 0.000 1.933 138 A HA -0.062 4.258 4.320 0.000 0.000 0.218 138 A C 2.186 179.780 177.584 0.016 0.000 1.175 138 A CA 1.753 53.801 52.037 0.019 0.000 0.628 138 A CB -0.698 18.311 19.000 0.015 0.000 0.814 138 A HN 0.461 nan 8.150 nan 0.000 0.444 139 A N -1.999 120.829 122.820 0.013 0.000 2.235 139 A HA 0.404 4.724 4.320 0.000 0.000 0.208 139 A C 1.791 179.388 177.584 0.022 0.000 1.172 139 A CA 1.233 53.277 52.037 0.012 0.000 0.786 139 A CB -0.886 18.116 19.000 0.002 0.000 0.804 139 A HN 1.870 nan 8.150 nan 0.000 0.479 140 G N -2.038 106.779 108.800 0.030 0.000 2.175 140 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 140 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 140 G C -0.021 174.911 174.900 0.053 0.000 0.982 140 G CA 0.188 45.310 45.100 0.036 0.000 0.641 140 G HN 0.341 nan 8.290 nan 0.000 0.527 141 L N 1.298 122.560 121.223 0.065 0.000 2.453 141 L HA 0.704 5.044 4.340 0.000 0.000 0.261 141 L C 1.197 178.141 176.870 0.124 0.000 1.179 141 L CA 0.617 55.518 54.840 0.101 0.000 0.813 141 L CB 0.784 42.909 42.059 0.110 0.000 1.110 141 L HN 0.514 nan 8.230 nan 0.000 0.466 142 A N 0.725 123.644 122.820 0.165 0.000 2.322 142 A HA 0.657 4.977 4.320 0.000 0.000 0.269 142 A C -0.085 177.624 177.584 0.208 0.000 1.094 142 A CA -0.087 52.038 52.037 0.146 0.000 0.807 142 A CB 0.135 19.201 19.000 0.109 0.000 1.047 142 A HN 0.745 nan 8.150 nan 0.000 0.487 143 T N -0.984 113.667 114.554 0.162 0.000 2.893 143 T HA 0.748 5.098 4.350 0.000 0.000 0.293 143 T C -0.216 174.571 174.700 0.145 0.000 1.027 143 T CA -0.051 62.181 62.100 0.221 0.000 0.988 143 T CB 1.812 70.814 68.868 0.225 0.000 1.043 143 T HN 1.460 nan 8.240 nan 0.000 0.461 144 G N 0.681 109.570 108.800 0.147 0.000 2.620 144 G HA2 0.627 4.587 3.960 0.000 0.000 0.301 144 G HA3 0.627 4.587 3.960 0.000 0.000 0.301 144 G C -1.640 173.305 174.900 0.074 0.000 1.347 144 G CA -0.964 44.172 45.100 0.060 0.000 0.971 144 G HN 0.965 nan 8.290 nan 0.000 0.488 145 N N 0.037 118.775 118.700 0.064 0.000 2.558 145 N HA 0.432 5.172 4.740 0.000 0.000 0.285 145 N C -1.436 174.104 175.510 0.049 0.000 1.112 145 N CA -0.496 52.600 53.050 0.077 0.000 0.857 145 N CB 2.303 40.854 38.487 0.107 0.000 1.376 145 N HN 0.504 nan 8.380 nan 0.000 0.526 146 V N 1.880 121.813 119.914 0.031 0.000 2.680 146 V HA 0.896 5.016 4.120 0.000 0.000 0.309 146 V C -0.959 175.152 176.094 0.030 0.000 1.052 146 V CA -0.108 62.209 62.300 0.029 0.000 0.908 146 V CB 1.764 33.590 31.823 0.005 0.000 1.001 146 V HN 0.586 nan 8.190 nan 0.000 0.431 147 S N 2.510 118.235 115.700 0.042 0.000 2.567 147 S HA 0.484 4.954 4.470 0.000 0.000 0.270 147 S C 0.403 175.030 174.600 0.043 0.000 1.152 147 S CA 0.171 58.392 58.200 0.036 0.000 0.835 147 S CB 1.873 65.102 63.200 0.048 0.000 1.115 147 S HN 1.536 nan 8.310 nan 0.000 0.459 148 T N 0.460 115.030 114.554 0.027 0.000 3.107 148 T HA 0.580 4.930 4.350 0.000 0.000 0.249 148 T C 0.746 175.474 174.700 0.046 0.000 1.096 148 T CA 0.431 62.548 62.100 0.029 0.000 1.012 148 T CB -0.014 68.851 68.868 -0.005 0.000 0.977 148 T HN 0.872 nan 8.240 nan 0.000 0.527 149 A N 1.196 124.047 122.820 0.051 0.000 2.263 149 A HA 0.604 4.924 4.320 0.000 0.000 0.318 149 A C -0.074 177.543 177.584 0.055 0.000 1.111 149 A CA -0.930 51.143 52.037 0.059 0.000 0.901 149 A CB 0.543 19.582 19.000 0.066 0.000 1.280 149 A HN 0.473 nan 8.150 nan 0.000 0.503 150 E N -0.218 120.016 120.200 0.057 0.000 2.442 150 E HA 0.015 4.365 4.350 0.000 0.000 0.262 150 E C 0.191 176.776 176.600 -0.024 0.000 1.004 150 E CA -0.422 55.997 56.400 0.031 0.000 0.928 150 E CB 0.299 30.028 29.700 0.049 0.000 0.937 150 E HN 0.426 nan 8.360 nan 0.000 0.446 151 L N 2.997 124.206 121.223 -0.024 0.000 2.362 151 L HA -0.162 4.178 4.340 0.000 0.000 0.219 151 L C 1.739 178.523 176.870 -0.143 0.000 1.134 151 L CA 1.660 56.478 54.840 -0.036 0.000 0.807 151 L CB -0.708 41.365 42.059 0.024 0.000 0.927 151 L HN 0.532 nan 8.230 nan 0.000 0.447 152 Q N -1.311 118.300 119.800 -0.316 0.000 2.389 152 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 152 Q C 0.592 176.243 176.000 -0.581 0.000 0.944 152 Q CA 0.005 55.427 55.803 -0.635 0.000 0.908 152 Q CB -0.006 27.928 28.738 -1.341 0.000 1.002 152 Q HN 0.299 nan 8.270 nan 0.000 0.493 153 D N -0.469 119.756 120.400 -0.291 0.000 2.390 153 D HA 0.062 4.702 4.640 0.000 0.000 0.236 153 D C 0.946 177.225 176.300 -0.035 0.000 1.189 153 D CA 0.584 54.555 54.000 -0.048 0.000 0.887 153 D CB 0.816 41.645 40.800 0.049 0.000 1.198 153 D HN 0.139 nan 8.370 nan 0.000 0.444 154 A N 2.299 125.136 122.820 0.028 0.000 1.903 154 A HA -0.255 4.065 4.320 0.000 0.000 0.219 154 A C 2.122 179.692 177.584 -0.024 0.000 1.191 154 A CA 2.650 54.685 52.037 -0.004 0.000 0.638 154 A CB -1.068 17.945 19.000 0.021 0.000 0.823 154 A HN 0.719 nan 8.150 nan 0.000 0.451 155 T N 0.385 114.963 114.554 0.039 0.000 2.643 155 T HA -0.091 4.259 4.350 0.000 0.000 0.264 155 T C -0.063 174.688 174.700 0.084 0.000 1.045 155 T CA 1.714 63.869 62.100 0.093 0.000 1.155 155 T CB -1.280 67.697 68.868 0.182 0.000 0.863 155 T HN 0.554 nan 8.240 nan 0.000 0.420 156 P HA 0.103 nan 4.420 nan 0.000 0.218 156 P C 1.481 178.785 177.300 0.006 0.000 1.152 156 P CA 1.197 64.331 63.100 0.057 0.000 0.826 156 P CB -0.183 31.541 31.700 0.039 0.000 0.790 157 A N 0.945 123.737 122.820 -0.048 0.000 1.972 157 A HA -0.056 4.265 4.320 0.000 0.000 0.219 157 A C 2.483 179.995 177.584 -0.121 0.000 1.169 157 A CA 1.941 53.922 52.037 -0.093 0.000 0.635 157 A CB -1.543 17.377 19.000 -0.133 0.000 0.810 157 A HN 0.223 nan 8.150 nan 0.000 0.446 158 A N -0.368 122.370 122.820 -0.137 0.000 2.076 158 A HA -0.050 4.270 4.320 0.000 0.000 0.220 158 A C 2.033 179.497 177.584 -0.200 0.000 1.160 158 A CA 1.458 53.364 52.037 -0.218 0.000 0.653 158 A CB -0.513 18.305 19.000 -0.303 0.000 0.801 158 A HN 0.506 nan 8.150 nan 0.000 0.455 159 L N -0.769 120.403 121.223 -0.085 0.000 2.313 159 L HA -0.048 4.292 4.340 0.000 0.000 0.214 159 L C 1.892 178.741 176.870 -0.035 0.000 1.119 159 L CA 1.136 55.965 54.840 -0.020 0.000 0.809 159 L CB 0.059 42.184 42.059 0.110 0.000 0.933 159 L HN 0.446 nan 8.230 nan 0.000 0.449 160 V N -5.318 114.558 119.914 -0.063 0.000 3.398 160 V HA 0.554 4.674 4.120 0.000 0.000 0.298 160 V C 0.469 176.524 176.094 -0.065 0.000 1.496 160 V CA -0.064 62.221 62.300 -0.026 0.000 1.044 160 V CB 0.120 31.953 31.823 0.017 0.000 0.880 160 V HN 0.086 nan 8.190 nan 0.000 0.443 161 A N 0.065 122.763 122.820 -0.204 0.000 2.413 161 A HA 0.897 5.217 4.320 0.000 0.000 0.307 161 A C -1.338 175.976 177.584 -0.449 0.000 1.087 161 A CA -0.563 51.363 52.037 -0.184 0.000 0.750 161 A CB 1.117 20.049 19.000 -0.113 0.000 1.296 161 A HN 0.609 nan 8.150 nan 0.000 0.423 162 H N -0.208 118.840 119.070 -0.037 0.000 2.887 162 H HA 0.598 5.154 4.556 0.000 0.000 0.300 162 H C -0.956 174.356 175.328 -0.026 0.000 1.038 162 H CA -0.304 55.721 56.048 -0.037 0.000 1.352 162 H CB 1.498 31.241 29.762 -0.030 0.000 1.473 162 H HN 0.418 nan 8.280 nan 0.000 0.503 163 V N 2.007 121.934 119.914 0.022 0.000 2.925 163 V HA 0.163 4.283 4.120 0.000 0.000 0.311 163 V C 1.119 177.226 176.094 0.021 0.000 1.104 163 V CA -0.397 61.917 62.300 0.024 0.000 0.954 163 V CB 2.491 34.315 31.823 0.002 0.000 1.022 163 V HN 0.980 nan 8.190 nan 0.000 0.427 164 T N -0.010 114.580 114.554 0.059 0.000 3.055 164 T HA 0.070 4.420 4.350 0.000 0.000 0.265 164 T C 0.680 175.452 174.700 0.121 0.000 1.111 164 T CA 0.960 63.131 62.100 0.118 0.000 1.118 164 T CB 0.065 69.014 68.868 0.135 0.000 0.909 164 T HN 0.640 nan 8.240 nan 0.000 0.501 165 S N 0.681 116.418 115.700 0.062 0.000 2.575 165 S HA 0.391 4.861 4.470 0.000 0.000 0.278 165 S C 0.871 175.490 174.600 0.032 0.000 1.139 165 S CA -1.075 57.157 58.200 0.052 0.000 0.954 165 S CB 1.454 64.687 63.200 0.056 0.000 1.054 165 S HN 0.483 nan 8.310 nan 0.000 0.483 166 R N 3.350 123.862 120.500 0.020 0.000 2.293 166 R HA 0.048 4.388 4.340 0.000 0.000 0.219 166 R C 0.980 177.366 176.300 0.145 0.000 1.091 166 R CA 0.986 57.120 56.100 0.055 0.000 1.004 166 R CB -0.364 29.959 30.300 0.038 0.000 0.865 166 R HN 0.489 nan 8.270 nan 0.000 0.469 167 K N 0.457 120.900 120.400 0.072 0.000 2.486 167 K HA 0.064 4.384 4.320 0.000 0.000 0.194 167 K C 0.133 176.765 176.600 0.054 0.000 1.033 167 K CA 0.307 56.596 56.287 0.003 0.000 1.004 167 K CB 0.259 32.725 32.500 -0.057 0.000 0.798 167 K HN 0.159 nan 8.250 nan 0.000 0.495 168 c N 2.475 121.144 118.600 0.116 0.000 3.025 168 c HA 0.140 4.710 4.570 0.000 0.000 0.547 168 c C 1.341 175.537 174.090 0.177 0.000 1.058 168 c CA -0.890 55.502 56.329 0.104 0.000 1.164 168 c CB -2.240 40.303 42.510 0.054 0.000 1.405 168 c HN 0.352 nan 8.230 nan 0.000 0.610 169 Y N 1.810 122.076 120.300 -0.057 0.000 2.089 169 Y HA 0.078 4.628 4.550 0.000 0.000 0.282 169 Y C 1.912 177.743 175.900 -0.114 0.000 1.139 169 Y CA 1.683 59.734 58.100 -0.080 0.000 1.123 169 Y CB -0.816 37.602 38.460 -0.072 0.000 0.980 169 Y HN 0.522 nan 8.280 nan 0.000 0.493 170 G N -2.667 106.184 108.800 0.085 0.000 3.042 170 G HA2 0.388 4.348 3.960 0.000 0.000 0.278 170 G HA3 0.388 4.348 3.960 0.000 0.000 0.278 170 G C -2.121 172.772 174.900 -0.012 0.000 1.371 170 G CA -1.166 43.921 45.100 -0.022 0.000 1.009 170 G HN -0.164 nan 8.290 nan 0.000 0.523 171 P HA -0.173 nan 4.420 nan 0.000 0.215 171 P C 2.369 179.667 177.300 -0.003 0.000 1.157 171 P CA 2.675 65.769 63.100 -0.009 0.000 0.874 171 P CB 0.090 31.785 31.700 -0.008 0.000 0.790 172 S N -0.628 115.069 115.700 -0.005 0.000 2.368 172 S HA -0.149 4.321 4.470 0.000 0.000 0.225 172 S C 2.100 176.695 174.600 -0.008 0.000 1.030 172 S CA 1.381 59.577 58.200 -0.006 0.000 0.999 172 S CB -1.480 61.715 63.200 -0.009 0.000 0.844 172 S HN 0.138 nan 8.310 nan 0.000 0.459 173 A N 1.554 124.369 122.820 -0.008 0.000 1.930 173 A HA 0.086 4.406 4.320 0.000 0.000 0.215 173 A C 2.401 179.984 177.584 -0.002 0.000 1.176 173 A CA 1.642 53.671 52.037 -0.014 0.000 0.632 173 A CB -1.442 17.544 19.000 -0.024 0.000 0.819 173 A HN 0.552 nan 8.150 nan 0.000 0.445 174 T N 0.348 114.907 114.554 0.009 0.000 2.746 174 T HA -0.117 4.234 4.350 0.000 0.000 0.267 174 T C 2.196 176.901 174.700 0.008 0.000 1.039 174 T CA 1.729 63.837 62.100 0.013 0.000 1.142 174 T CB -0.321 68.555 68.868 0.014 0.000 0.866 174 T HN 0.453 nan 8.240 nan 0.000 0.444 175 S N 1.361 117.063 115.700 0.004 0.000 2.383 175 S HA -0.139 4.331 4.470 0.000 0.000 0.229 175 S C 2.214 176.814 174.600 0.000 0.000 1.030 175 S CA 1.069 59.271 58.200 0.003 0.000 1.002 175 S CB -0.253 62.948 63.200 0.001 0.000 0.829 175 S HN 0.592 nan 8.310 nan 0.000 0.467 176 Q N 0.655 120.454 119.800 -0.003 0.000 2.036 176 Q HA 0.060 4.400 4.340 0.000 0.000 0.195 176 Q C 2.023 178.021 176.000 -0.004 0.000 0.971 176 Q CA 0.871 56.670 55.803 -0.006 0.000 0.826 176 Q CB -0.162 28.569 28.738 -0.012 0.000 0.896 176 Q HN 0.430 nan 8.270 nan 0.000 0.449 177 K N -0.346 120.052 120.400 -0.002 0.000 2.243 177 K HA 0.081 4.401 4.320 0.000 0.000 0.201 177 K C 0.613 177.222 176.600 0.014 0.000 1.051 177 K CA 0.447 56.736 56.287 0.003 0.000 0.970 177 K CB 0.548 33.047 32.500 -0.002 0.000 0.755 177 K HN 0.069 nan 8.250 nan 0.000 0.465 178 c N 2.301 120.911 118.600 0.016 0.000 3.276 178 c HA 0.239 4.809 4.570 0.000 0.000 0.226 178 c C -1.571 172.530 174.090 0.018 0.000 1.502 178 c CA -1.422 54.921 56.329 0.024 0.000 1.488 178 c CB 0.420 42.948 42.510 0.030 0.000 2.014 178 c HN 0.290 nan 8.230 nan 0.000 0.492 179 P HA -0.131 nan 4.420 nan 0.000 0.217 179 P C 1.557 178.863 177.300 0.011 0.000 1.148 179 P CA 1.899 65.005 63.100 0.009 0.000 0.828 179 P CB 0.239 31.942 31.700 0.005 0.000 0.783 180 G N -0.407 108.401 108.800 0.014 0.000 2.484 180 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 180 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 180 G C 1.284 176.194 174.900 0.017 0.000 1.130 180 G CA 0.425 45.534 45.100 0.015 0.000 0.784 180 G HN 0.350 nan 8.290 nan 0.000 0.543 181 N N 0.151 118.864 118.700 0.022 0.000 2.325 181 N HA 0.326 5.066 4.740 0.000 0.000 0.182 181 N C 1.008 176.530 175.510 0.020 0.000 1.088 181 N CA 0.081 53.146 53.050 0.024 0.000 0.879 181 N CB 0.415 38.921 38.487 0.032 0.000 0.983 181 N HN 0.281 nan 8.380 nan 0.000 0.471 182 A N 0.729 123.558 122.820 0.016 0.000 2.540 182 A HA -0.008 4.312 4.320 0.000 0.000 0.239 182 A C 1.242 178.835 177.584 0.015 0.000 1.061 182 A CA -0.160 51.885 52.037 0.014 0.000 0.758 182 A CB 0.133 19.139 19.000 0.010 0.000 0.991 182 A HN 0.252 nan 8.150 nan 0.000 0.502 183 L N 2.078 123.312 121.223 0.019 0.000 2.017 183 L HA -0.141 4.199 4.340 0.000 0.000 0.208 183 L C 2.262 179.142 176.870 0.017 0.000 1.073 183 L CA 2.633 57.488 54.840 0.024 0.000 0.745 183 L CB -0.745 41.335 42.059 0.035 0.000 0.894 183 L HN 0.869 nan 8.230 nan 0.000 0.432 184 E N -0.077 120.131 120.200 0.013 0.000 2.070 184 E HA -0.245 4.105 4.350 0.000 0.000 0.197 184 E C 1.775 178.378 176.600 0.005 0.000 1.004 184 E CA 1.642 58.047 56.400 0.008 0.000 0.805 184 E CB -0.478 29.226 29.700 0.006 0.000 0.744 184 E HN 0.415 nan 8.360 nan 0.000 0.451 185 K N -0.096 120.307 120.400 0.006 0.000 2.611 185 K HA 0.126 4.446 4.320 0.000 0.000 0.193 185 K C 0.690 177.292 176.600 0.004 0.000 1.026 185 K CA 0.492 56.781 56.287 0.004 0.000 1.063 185 K CB -0.008 32.494 32.500 0.004 0.000 0.839 185 K HN 0.347 nan 8.250 nan 0.000 0.505 186 G N 0.830 109.633 108.800 0.005 0.000 2.141 186 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 186 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 186 G C 0.362 175.266 174.900 0.007 0.000 0.982 186 G CA -0.203 44.900 45.100 0.004 0.000 0.662 186 G HN 0.524 nan 8.290 nan 0.000 0.527 187 G N -0.881 107.925 108.800 0.011 0.000 2.547 187 G HA2 0.551 4.511 3.960 0.000 0.000 0.291 187 G HA3 0.551 4.511 3.960 0.000 0.000 0.291 187 G C 0.853 175.765 174.900 0.020 0.000 1.211 187 G CA 0.050 45.158 45.100 0.014 0.000 0.950 187 G HN 0.261 nan 8.290 nan 0.000 0.504 188 K N -0.361 120.053 120.400 0.022 0.000 2.362 188 K HA 0.196 4.516 4.320 0.000 0.000 0.200 188 K C 1.236 177.859 176.600 0.039 0.000 1.046 188 K CA 0.864 57.170 56.287 0.031 0.000 0.952 188 K CB -0.127 32.393 32.500 0.033 0.000 0.753 188 K HN 0.940 nan 8.250 nan 0.000 0.466 189 G N 0.711 109.530 108.800 0.031 0.000 2.525 189 G HA2 -0.194 3.766 3.960 0.000 0.000 0.685 189 G HA3 -0.194 3.766 3.960 0.000 0.000 0.685 189 G C -0.301 174.607 174.900 0.013 0.000 1.290 189 G CA -0.480 44.635 45.100 0.024 0.000 0.915 189 G HN 0.203 nan 8.290 nan 0.000 0.548 190 S N -0.930 114.767 115.700 -0.004 0.000 2.606 190 S HA 0.460 4.930 4.470 0.000 0.000 0.257 190 S C 1.846 176.422 174.600 -0.040 0.000 1.327 190 S CA 0.279 58.469 58.200 -0.016 0.000 0.984 190 S CB 0.651 63.831 63.200 -0.033 0.000 0.941 190 S HN 0.954 nan 8.310 nan 0.000 0.576 191 I N 0.889 121.426 120.570 -0.055 0.000 2.163 191 I HA -0.197 3.973 4.170 0.000 0.000 0.243 191 I C 2.760 178.788 176.117 -0.147 0.000 1.085 191 I CA 1.750 62.991 61.300 -0.098 0.000 1.347 191 I CB -0.979 36.936 38.000 -0.142 0.000 1.044 191 I HN 0.746 nan 8.210 nan 0.000 0.408 192 T N -0.051 114.370 114.554 -0.221 0.000 2.746 192 T HA -0.189 4.161 4.350 0.000 0.000 0.267 192 T C 1.729 176.281 174.700 -0.247 0.000 1.039 192 T CA 1.421 63.313 62.100 -0.345 0.000 1.142 192 T CB -0.287 68.221 68.868 -0.601 0.000 0.866 192 T HN 0.419 nan 8.240 nan 0.000 0.444 193 E N 1.020 121.123 120.200 -0.161 0.000 2.072 193 E HA -0.115 4.235 4.350 0.000 0.000 0.191 193 E C 2.519 179.096 176.600 -0.038 0.000 0.985 193 E CA 0.843 57.192 56.400 -0.086 0.000 0.801 193 E CB -0.106 29.576 29.700 -0.030 0.000 0.750 193 E HN 0.553 nan 8.360 nan 0.000 0.452 194 Q N 0.425 120.210 119.800 -0.026 0.000 2.167 194 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 194 Q C 2.350 178.357 176.000 0.013 0.000 0.970 194 Q CA 0.661 56.473 55.803 0.015 0.000 0.855 194 Q CB -0.047 28.711 28.738 0.034 0.000 0.911 194 Q HN 0.315 nan 8.270 nan 0.000 0.438 195 L N 0.263 121.470 121.223 -0.027 0.000 2.027 195 L HA -0.197 4.143 4.340 0.000 0.000 0.206 195 L C 1.917 178.801 176.870 0.024 0.000 1.074 195 L CA 0.858 55.694 54.840 -0.006 0.000 0.745 195 L CB -0.108 41.931 42.059 -0.033 0.000 0.898 195 L HN 0.198 nan 8.230 nan 0.000 0.433 196 L N 0.390 121.599 121.223 -0.024 0.000 2.131 196 L HA -0.202 4.138 4.340 0.000 0.000 0.210 196 L C 2.329 179.259 176.870 0.100 0.000 1.092 196 L CA 1.478 56.303 54.840 -0.025 0.000 0.759 196 L CB -1.513 40.472 42.059 -0.122 0.000 0.903 196 L HN 0.395 nan 8.230 nan 0.000 0.435 197 N N -0.533 118.205 118.700 0.064 0.000 2.216 197 N HA -0.045 4.695 4.740 0.000 0.000 0.183 197 N C 1.856 177.425 175.510 0.097 0.000 1.017 197 N CA 1.239 54.339 53.050 0.084 0.000 0.861 197 N CB -0.066 38.468 38.487 0.079 0.000 0.986 197 N HN 0.304 nan 8.380 nan 0.000 0.428 198 A N 0.906 123.784 122.820 0.098 0.000 1.940 198 A HA -0.110 4.210 4.320 0.000 0.000 0.219 198 A C 1.084 178.733 177.584 0.107 0.000 1.176 198 A CA 0.922 53.017 52.037 0.098 0.000 0.631 198 A CB -0.462 18.593 19.000 0.092 0.000 0.814 198 A HN 0.412 nan 8.150 nan 0.000 0.446 199 R N -1.703 118.893 120.500 0.160 0.000 3.205 199 R HA -0.168 4.172 4.340 0.000 0.000 0.249 199 R C 0.142 176.499 176.300 0.094 0.000 0.937 199 R CA 0.105 56.295 56.100 0.151 0.000 0.641 199 R CB -1.970 28.350 30.300 0.034 0.000 1.114 199 R HN 0.879 nan 8.270 nan 0.000 0.451 200 A N 0.715 123.614 122.820 0.132 0.000 2.425 200 A HA 0.087 4.407 4.320 0.000 0.000 0.242 200 A C 1.108 178.739 177.584 0.079 0.000 1.077 200 A CA 0.140 52.242 52.037 0.108 0.000 0.781 200 A CB 0.280 19.355 19.000 0.126 0.000 1.020 200 A HN 0.551 nan 8.150 nan 0.000 0.494 201 D N -0.252 120.179 120.400 0.051 0.000 2.144 201 D HA -0.039 4.602 4.640 0.000 0.000 0.199 201 D C 0.060 176.370 176.300 0.016 0.000 0.984 201 D CA 1.565 55.572 54.000 0.011 0.000 0.834 201 D CB 0.035 40.834 40.800 -0.001 0.000 0.955 201 D HN 0.210 nan 8.370 nan 0.000 0.465 202 V N 0.742 120.673 119.914 0.029 0.000 2.577 202 V HA 0.297 4.417 4.120 0.000 0.000 0.303 202 V C -0.404 175.717 176.094 0.046 0.000 1.042 202 V CA -0.454 61.859 62.300 0.021 0.000 0.872 202 V CB 2.211 34.017 31.823 -0.028 0.000 0.998 202 V HN -0.112 nan 8.190 nan 0.000 0.423 203 T N 6.624 121.208 114.554 0.050 0.000 2.949 203 T HA 0.710 5.060 4.350 0.000 0.000 0.300 203 T C -0.806 173.903 174.700 0.016 0.000 0.988 203 T CA -0.338 61.787 62.100 0.042 0.000 0.993 203 T CB 0.937 69.833 68.868 0.048 0.000 0.984 203 T HN 0.384 nan 8.240 nan 0.000 0.442 204 L N 2.361 123.614 121.223 0.049 0.000 2.431 204 L HA 0.938 5.278 4.340 0.000 0.000 0.266 204 L C 0.497 177.448 176.870 0.134 0.000 0.978 204 L CA -0.660 54.250 54.840 0.117 0.000 0.822 204 L CB 2.244 44.448 42.059 0.241 0.000 1.310 204 L HN 0.901 nan 8.230 nan 0.000 0.409 205 G N 0.917 109.806 108.800 0.148 0.000 2.360 205 G HA2 0.488 4.448 3.960 0.000 0.000 0.276 205 G HA3 0.488 4.448 3.960 0.000 0.000 0.276 205 G C -1.000 173.967 174.900 0.111 0.000 1.256 205 G CA 0.035 45.226 45.100 0.152 0.000 0.890 205 G HN 0.821 nan 8.290 nan 0.000 0.486 206 G N -2.167 106.682 108.800 0.082 0.000 2.736 206 G HA2 0.638 4.598 3.960 0.000 0.000 0.229 206 G HA3 0.638 4.598 3.960 0.000 0.000 0.229 206 G C 1.010 175.935 174.900 0.041 0.000 1.380 206 G CA 0.504 45.640 45.100 0.060 0.000 1.040 206 G HN 2.371 nan 8.290 nan 0.000 0.568 207 G N -1.977 106.861 108.800 0.064 0.000 2.165 207 G HA2 0.151 4.111 3.960 0.000 0.000 0.226 207 G HA3 0.151 4.111 3.960 0.000 0.000 0.226 207 G C 1.067 176.072 174.900 0.174 0.000 1.035 207 G CA 0.994 46.153 45.100 0.099 0.000 0.744 207 G HN 1.573 nan 8.290 nan 0.000 0.501 208 A N 0.519 123.403 122.820 0.106 0.000 1.969 208 A HA 0.092 4.412 4.320 0.000 0.000 0.218 208 A C 2.265 179.959 177.584 0.184 0.000 1.169 208 A CA 2.143 54.249 52.037 0.115 0.000 0.635 208 A CB -0.351 18.633 19.000 -0.027 0.000 0.810 208 A HN 1.084 nan 8.150 nan 0.000 0.445 209 K N -0.927 119.548 120.400 0.124 0.000 2.152 209 K HA -0.144 4.176 4.320 0.000 0.000 0.206 209 K C 1.442 178.099 176.600 0.094 0.000 1.048 209 K CA 1.926 58.271 56.287 0.097 0.000 0.933 209 K CB -0.867 31.677 32.500 0.074 0.000 0.721 209 K HN 0.230 nan 8.250 nan 0.000 0.447 210 T N 0.636 115.245 114.554 0.092 0.000 2.995 210 T HA 0.020 4.370 4.350 0.000 0.000 0.269 210 T C 0.993 175.619 174.700 -0.123 0.000 1.091 210 T CA 0.668 62.759 62.100 -0.015 0.000 1.128 210 T CB -0.208 68.630 68.868 -0.050 0.000 0.891 210 T HN 0.192 nan 8.240 nan 0.000 0.492 211 F N 1.227 121.152 119.950 -0.042 0.000 2.699 211 F HA 0.234 4.761 4.527 0.000 0.000 0.298 211 F C 2.228 178.001 175.800 -0.045 0.000 1.154 211 F CA 0.030 57.991 58.000 -0.065 0.000 1.457 211 F CB -0.168 38.772 39.000 -0.100 0.000 1.106 211 F HN 0.137 nan 8.300 nan 0.000 0.585 212 A N -0.846 122.035 122.820 0.101 0.000 2.218 212 A HA 0.047 4.367 4.320 0.000 0.000 0.209 212 A C 0.954 178.556 177.584 0.029 0.000 1.168 212 A CA -0.000 52.073 52.037 0.061 0.000 0.804 212 A CB -0.384 18.646 19.000 0.050 0.000 0.834 212 A HN 0.239 nan 8.150 nan 0.000 0.482 213 E N 0.831 121.034 120.200 0.005 0.000 2.392 213 E HA 0.316 4.667 4.350 0.000 0.000 0.259 213 E C -0.082 176.519 176.600 0.001 0.000 1.108 213 E CA 0.218 56.615 56.400 -0.005 0.000 0.916 213 E CB 0.626 30.310 29.700 -0.026 0.000 0.989 213 E HN 0.404 nan 8.360 nan 0.000 0.432 214 T N -1.662 112.898 114.554 0.010 0.000 2.859 214 T HA 0.586 4.936 4.350 0.000 0.000 0.281 214 T C -0.053 174.663 174.700 0.027 0.000 1.005 214 T CA -1.094 61.021 62.100 0.025 0.000 1.025 214 T CB 1.563 70.450 68.868 0.031 0.000 0.977 214 T HN 0.479 nan 8.240 nan 0.000 0.458 215 A N 2.534 125.383 122.820 0.049 0.000 2.477 215 A HA 0.456 4.776 4.320 0.000 0.000 0.246 215 A C 1.525 179.137 177.584 0.048 0.000 1.078 215 A CA -0.027 52.045 52.037 0.059 0.000 0.770 215 A CB -0.160 18.908 19.000 0.115 0.000 1.011 215 A HN 1.156 nan 8.150 nan 0.000 0.494 216 T N -0.908 113.667 114.554 0.035 0.000 3.081 216 T HA 0.533 4.883 4.350 0.000 0.000 0.250 216 T C 0.541 175.254 174.700 0.021 0.000 1.100 216 T CA 0.744 62.858 62.100 0.024 0.000 1.038 216 T CB -0.202 68.676 68.868 0.016 0.000 0.962 216 T HN 1.685 nan 8.240 nan 0.000 0.516 217 A N -0.541 122.297 122.820 0.030 0.000 2.515 217 A HA 0.828 5.148 4.320 0.000 0.000 0.299 217 A C 0.464 178.061 177.584 0.022 0.000 1.179 217 A CA -0.236 51.812 52.037 0.017 0.000 0.656 217 A CB 0.577 19.585 19.000 0.013 0.000 1.306 217 A HN 1.418 nan 8.150 nan 0.000 0.459 218 G N -0.485 108.309 108.800 -0.010 0.000 2.698 218 G HA2 -0.093 3.867 3.960 0.000 0.000 0.233 218 G HA3 -0.093 3.867 3.960 0.000 0.000 0.233 218 G C 0.589 175.405 174.900 -0.138 0.000 1.352 218 G CA 1.227 46.299 45.100 -0.047 0.000 0.879 218 G HN 1.472 nan 8.290 nan 0.000 0.567 219 E N -0.924 119.086 120.200 -0.318 0.000 2.058 219 E HA -0.071 4.279 4.350 0.000 0.000 0.194 219 E C 1.694 177.909 176.600 -0.642 0.000 0.997 219 E CA 2.261 58.264 56.400 -0.662 0.000 0.801 219 E CB -0.100 28.807 29.700 -1.321 0.000 0.746 219 E HN 0.515 nan 8.360 nan 0.000 0.450 220 W N 2.833 124.142 121.300 0.016 0.000 3.364 220 W HA 0.118 4.778 4.660 0.000 0.000 0.397 220 W C -0.274 176.252 176.519 0.011 0.000 1.107 220 W CA -0.368 56.987 57.345 0.017 0.000 1.892 220 W CB -0.798 28.677 29.460 0.025 0.000 1.027 220 W HN 0.250 nan 8.180 nan 0.000 0.761 221 Q N -0.345 119.511 119.800 0.092 0.000 2.349 221 Q HA 0.300 4.640 4.340 0.000 0.000 0.287 221 Q C 1.244 177.283 176.000 0.064 0.000 1.044 221 Q CA 1.263 57.106 55.803 0.066 0.000 0.918 221 Q CB 0.581 29.328 28.738 0.015 0.000 1.242 221 Q HN 0.261 nan 8.270 nan 0.000 0.405 222 G N 2.128 110.963 108.800 0.059 0.000 2.284 222 G HA2 -0.316 3.644 3.960 0.000 0.000 0.247 222 G HA3 -0.316 3.644 3.960 0.000 0.000 0.247 222 G C -0.152 174.786 174.900 0.063 0.000 1.012 222 G CA 0.410 45.539 45.100 0.049 0.000 0.618 222 G HN 0.579 nan 8.290 nan 0.000 0.521 223 K N 1.963 122.421 120.400 0.096 0.000 2.156 223 K HA 0.555 4.875 4.320 0.000 0.000 0.271 223 K C 1.020 177.673 176.600 0.087 0.000 0.995 223 K CA 0.145 56.493 56.287 0.101 0.000 0.890 223 K CB 1.293 33.883 32.500 0.151 0.000 1.073 223 K HN 0.366 nan 8.250 nan 0.000 0.454 224 T N -0.061 114.532 114.554 0.064 0.000 2.791 224 T HA -0.035 4.315 4.350 0.000 0.000 0.323 224 T C 1.224 175.956 174.700 0.053 0.000 1.082 224 T CA -0.466 61.665 62.100 0.051 0.000 1.084 224 T CB 0.316 69.213 68.868 0.050 0.000 0.992 224 T HN 0.275 nan 8.240 nan 0.000 0.547 225 L N 0.576 121.823 121.223 0.039 0.000 2.201 225 L HA 0.110 4.450 4.340 0.000 0.000 0.212 225 L C 2.858 179.817 176.870 0.147 0.000 1.105 225 L CA 1.519 56.377 54.840 0.029 0.000 0.775 225 L CB -1.364 40.617 42.059 -0.130 0.000 0.913 225 L HN 0.822 nan 8.230 nan 0.000 0.440 226 R N -0.202 120.399 120.500 0.169 0.000 2.073 226 R HA -0.128 4.213 4.340 0.000 0.000 0.229 226 R C 2.065 178.366 176.300 0.001 0.000 1.120 226 R CA 1.246 57.395 56.100 0.082 0.000 0.967 226 R CB -0.003 30.317 30.300 0.033 0.000 0.862 226 R HN 0.413 nan 8.270 nan 0.000 0.436 227 E N 0.243 120.454 120.200 0.019 0.000 2.077 227 E HA -0.245 4.105 4.350 0.000 0.000 0.193 227 E C 1.849 178.441 176.600 -0.014 0.000 0.989 227 E CA 1.392 57.803 56.400 0.017 0.000 0.800 227 E CB -0.067 29.663 29.700 0.051 0.000 0.746 227 E HN 0.490 nan 8.360 nan 0.000 0.452 228 E N 0.926 121.092 120.200 -0.057 0.000 2.110 228 E HA -0.206 4.144 4.350 0.000 0.000 0.193 228 E C 2.038 178.455 176.600 -0.306 0.000 0.988 228 E CA 0.949 57.181 56.400 -0.279 0.000 0.804 228 E CB -0.044 29.463 29.700 -0.320 0.000 0.745 228 E HN 0.211 nan 8.360 nan 0.000 0.458 229 A N 1.381 124.100 122.820 -0.168 0.000 1.858 229 A HA -0.245 4.075 4.320 0.000 0.000 0.216 229 A C 1.958 179.559 177.584 0.028 0.000 1.190 229 A CA 1.810 53.759 52.037 -0.147 0.000 0.617 229 A CB -0.592 18.246 19.000 -0.270 0.000 0.827 229 A HN 0.381 nan 8.150 nan 0.000 0.443 230 E N -0.210 119.979 120.200 -0.017 0.000 2.077 230 E HA -0.114 4.236 4.350 0.000 0.000 0.193 230 E C 2.238 178.853 176.600 0.024 0.000 0.989 230 E CA 0.968 57.377 56.400 0.015 0.000 0.800 230 E CB -0.335 29.364 29.700 -0.003 0.000 0.746 230 E HN 0.606 nan 8.360 nan 0.000 0.452 231 A N 1.410 124.234 122.820 0.006 0.000 2.070 231 A HA -0.133 4.187 4.320 0.000 0.000 0.220 231 A C 1.893 179.506 177.584 0.049 0.000 1.159 231 A CA 0.941 53.012 52.037 0.056 0.000 0.656 231 A CB -0.211 18.866 19.000 0.129 0.000 0.800 231 A HN 0.043 nan 8.150 nan 0.000 0.453 232 R N -1.422 119.060 120.500 -0.030 0.000 2.334 232 R HA 0.183 4.523 4.340 0.000 0.000 0.220 232 R C 1.077 177.356 176.300 -0.034 0.000 0.917 232 R CA 0.631 56.715 56.100 -0.027 0.000 1.073 232 R CB 0.000 30.238 30.300 -0.103 0.000 1.056 232 R HN 0.703 nan 8.270 nan 0.000 0.506 233 G N 0.664 109.459 108.800 -0.008 0.000 2.141 233 G HA2 -0.292 3.668 3.960 0.000 0.000 0.231 233 G HA3 -0.292 3.668 3.960 0.000 0.000 0.231 233 G C -0.233 174.608 174.900 -0.098 0.000 0.984 233 G CA -0.298 44.765 45.100 -0.061 0.000 0.660 233 G HN 0.296 nan 8.290 nan 0.000 0.525 234 Y N 1.151 121.407 120.300 -0.074 0.000 2.346 234 Y HA 0.453 5.003 4.550 0.000 0.000 0.330 234 Y C 1.275 177.125 175.900 -0.083 0.000 1.178 234 Y CA 0.084 58.134 58.100 -0.083 0.000 1.331 234 Y CB 0.724 39.120 38.460 -0.108 0.000 1.253 234 Y HN 0.257 nan 8.280 nan 0.000 0.529 235 Q N 3.510 123.357 119.800 0.078 0.000 2.296 235 Q HA 0.390 4.730 4.340 0.000 0.000 0.257 235 Q C -1.461 174.534 176.000 -0.008 0.000 0.942 235 Q CA -0.723 55.090 55.803 0.016 0.000 0.939 235 Q CB 1.060 29.796 28.738 -0.004 0.000 1.198 235 Q HN 0.412 nan 8.270 nan 0.000 0.429 236 L N 3.248 124.438 121.223 -0.055 0.000 2.296 236 L HA 0.487 4.827 4.340 0.000 0.000 0.286 236 L C -0.387 176.407 176.870 -0.126 0.000 1.023 236 L CA -0.624 54.136 54.840 -0.134 0.000 0.812 236 L CB 1.719 43.669 42.059 -0.181 0.000 1.223 236 L HN 0.429 nan 8.230 nan 0.000 0.421 237 V N -0.217 119.596 119.914 -0.169 0.000 2.864 237 V HA 0.857 4.978 4.120 0.000 0.000 0.314 237 V C 0.232 176.179 176.094 -0.245 0.000 1.073 237 V CA -0.070 62.160 62.300 -0.117 0.000 0.956 237 V CB 1.902 33.721 31.823 -0.006 0.000 1.023 237 V HN 0.761 nan 8.190 nan 0.000 0.435 238 S N -0.137 115.497 115.700 -0.111 0.000 2.780 238 S HA 0.340 4.810 4.470 0.000 0.000 0.248 238 S C -0.022 174.694 174.600 0.193 0.000 1.036 238 S CA 0.221 58.343 58.200 -0.130 0.000 1.061 238 S CB -0.333 62.806 63.200 -0.102 0.000 1.037 238 S HN 1.210 nan 8.310 nan 0.000 0.584 239 D N -0.437 120.167 120.400 0.340 0.000 2.643 239 D HA 0.523 5.163 4.640 0.000 0.000 0.283 239 D C 0.958 177.377 176.300 0.198 0.000 1.242 239 D CA -0.180 54.000 54.000 0.301 0.000 0.863 239 D CB 1.140 42.016 40.800 0.127 0.000 1.382 239 D HN -0.008 nan 8.370 nan 0.000 0.444 240 A N 0.503 123.330 122.820 0.013 0.000 1.902 240 A HA 0.119 4.439 4.320 0.000 0.000 0.217 240 A C 2.201 179.780 177.584 -0.009 0.000 1.181 240 A CA 2.967 54.963 52.037 -0.067 0.000 0.623 240 A CB -1.214 17.727 19.000 -0.097 0.000 0.818 240 A HN 0.782 nan 8.150 nan 0.000 0.443 241 A N 0.476 123.302 122.820 0.010 0.000 1.865 241 A HA -0.172 4.148 4.320 0.000 0.000 0.217 241 A C 2.559 180.156 177.584 0.021 0.000 1.191 241 A CA 2.816 54.859 52.037 0.011 0.000 0.623 241 A CB -1.157 17.851 19.000 0.012 0.000 0.826 241 A HN 1.067 nan 8.150 nan 0.000 0.444 242 S N -0.521 115.205 115.700 0.043 0.000 2.402 242 S HA -0.103 4.367 4.470 0.000 0.000 0.229 242 S C 1.839 176.470 174.600 0.052 0.000 1.021 242 S CA 1.316 59.541 58.200 0.041 0.000 0.974 242 S CB -0.594 62.630 63.200 0.040 0.000 0.800 242 S HN 0.475 nan 8.310 nan 0.000 0.484 243 L N 2.763 124.040 121.223 0.090 0.000 2.017 243 L HA 0.021 4.361 4.340 0.000 0.000 0.208 243 L C 2.120 179.007 176.870 0.029 0.000 1.073 243 L CA 2.192 57.088 54.840 0.093 0.000 0.745 243 L CB -1.398 40.736 42.059 0.124 0.000 0.894 243 L HN 0.394 nan 8.230 nan 0.000 0.432 244 N N -0.805 117.900 118.700 0.008 0.000 2.137 244 N HA -0.243 4.497 4.740 0.000 0.000 0.190 244 N C 1.836 177.342 175.510 -0.006 0.000 1.017 244 N CA 1.578 54.623 53.050 -0.010 0.000 0.859 244 N CB -0.174 38.304 38.487 -0.014 0.000 1.002 244 N HN 0.610 nan 8.380 nan 0.000 0.428 245 S N -0.855 114.846 115.700 0.001 0.000 2.555 245 S HA 0.052 4.522 4.470 0.000 0.000 0.230 245 S C 0.537 175.134 174.600 -0.004 0.000 0.978 245 S CA -0.218 57.981 58.200 -0.002 0.000 0.934 245 S CB -0.339 62.861 63.200 0.001 0.000 0.766 245 S HN 0.032 nan 8.310 nan 0.000 0.533 246 V N 3.308 123.220 119.914 -0.003 0.000 2.572 246 V HA 0.203 4.323 4.120 0.000 0.000 0.291 246 V C 1.534 177.617 176.094 -0.017 0.000 1.039 246 V CA 0.650 62.945 62.300 -0.009 0.000 1.055 246 V CB 0.826 32.646 31.823 -0.005 0.000 0.969 246 V HN 0.684 nan 8.190 nan 0.000 0.482 247 T N 0.354 114.897 114.554 -0.019 0.000 2.985 247 T HA 0.277 4.627 4.350 0.000 0.000 0.254 247 T C 0.206 174.889 174.700 -0.028 0.000 1.021 247 T CA 0.068 62.155 62.100 -0.022 0.000 0.957 247 T CB 0.068 68.926 68.868 -0.016 0.000 1.047 247 T HN 0.845 nan 8.240 nan 0.000 0.511 248 E N 0.147 120.329 120.200 -0.030 0.000 2.390 248 E HA 0.681 5.031 4.350 0.000 0.000 0.280 248 E C -1.919 174.658 176.600 -0.039 0.000 0.992 248 E CA -1.598 54.781 56.400 -0.035 0.000 0.790 248 E CB 1.651 31.334 29.700 -0.029 0.000 1.248 248 E HN 0.184 nan 8.360 nan 0.000 0.447 249 A N 2.232 125.025 122.820 -0.046 0.000 2.465 249 A HA 0.707 5.027 4.320 0.000 0.000 0.292 249 A C -1.424 176.130 177.584 -0.049 0.000 1.041 249 A CA -0.522 51.486 52.037 -0.048 0.000 0.718 249 A CB 0.827 19.799 19.000 -0.046 0.000 1.266 249 A HN 0.832 nan 8.150 nan 0.000 0.403 250 N N 0.635 119.302 118.700 -0.056 0.000 3.364 250 N HA 0.284 5.024 4.740 0.000 0.000 0.294 250 N C 0.243 175.710 175.510 -0.071 0.000 1.562 250 N CA -0.702 52.319 53.050 -0.048 0.000 0.862 250 N CB 0.290 38.756 38.487 -0.035 0.000 1.691 250 N HN 0.154 nan 8.380 nan 0.000 0.572 251 Q N -0.640 119.126 119.800 -0.056 0.000 2.291 251 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 251 Q C 0.868 176.809 176.000 -0.099 0.000 0.976 251 Q CA 1.660 57.419 55.803 -0.074 0.000 0.875 251 Q CB -0.253 28.462 28.738 -0.039 0.000 0.927 251 Q HN 0.579 nan 8.270 nan 0.000 0.450 252 Q N -0.229 119.523 119.800 -0.080 0.000 2.163 252 Q HA 0.054 4.394 4.340 0.000 0.000 0.198 252 Q C 0.293 176.230 176.000 -0.105 0.000 0.954 252 Q CA 0.926 56.682 55.803 -0.077 0.000 0.851 252 Q CB 0.555 29.265 28.738 -0.047 0.000 0.928 252 Q HN -0.103 nan 8.270 nan 0.000 0.459 253 K N 0.905 121.240 120.400 -0.108 0.000 2.842 253 K HA 0.300 4.620 4.320 0.000 0.000 0.176 253 K C -2.764 173.758 176.600 -0.131 0.000 1.080 253 K CA -1.861 54.357 56.287 -0.115 0.000 0.954 253 K CB 1.446 33.906 32.500 -0.066 0.000 1.203 253 K HN 0.086 nan 8.250 nan 0.000 0.611 254 P HA 0.052 nan 4.420 nan 0.000 0.271 254 P C -0.267 177.011 177.300 -0.038 0.000 1.218 254 P CA -0.677 62.307 63.100 -0.193 0.000 0.780 254 P CB 1.032 32.461 31.700 -0.451 0.000 0.901 255 L N 4.141 125.385 121.223 0.034 0.000 2.309 255 L HA 0.556 4.896 4.340 0.000 0.000 0.282 255 L C -0.989 175.936 176.870 0.092 0.000 1.036 255 L CA -0.667 54.207 54.840 0.056 0.000 0.806 255 L CB 0.941 43.007 42.059 0.013 0.000 1.220 255 L HN 0.212 nan 8.230 nan 0.000 0.429 256 L N 4.989 126.228 121.223 0.026 0.000 2.406 256 L HA 0.821 5.161 4.340 0.000 0.000 0.270 256 L C -0.386 176.336 176.870 -0.246 0.000 0.982 256 L CA 0.015 54.789 54.840 -0.110 0.000 0.843 256 L CB 1.472 43.392 42.059 -0.232 0.000 1.225 256 L HN 0.680 nan 8.230 nan 0.000 0.412 257 G N 5.627 114.253 108.800 -0.290 0.000 2.368 257 G HA2 0.623 4.583 3.960 0.000 0.000 0.320 257 G HA3 0.623 4.583 3.960 0.000 0.000 0.320 257 G C -1.320 173.070 174.900 -0.850 0.000 1.158 257 G CA -0.477 44.245 45.100 -0.630 0.000 0.912 257 G HN 0.542 nan 8.290 nan 0.000 0.456 258 L N 2.629 123.266 121.223 -0.976 0.000 2.388 258 L HA 0.347 4.687 4.340 0.000 0.000 0.267 258 L C -0.304 176.169 176.870 -0.662 0.000 0.995 258 L CA -0.648 53.802 54.840 -0.649 0.000 0.864 258 L CB 1.333 43.106 42.059 -0.476 0.000 1.216 258 L HN 0.554 nan 8.230 nan 0.000 0.430 259 F N 1.618 121.537 119.950 -0.053 0.000 2.727 259 F HA 0.531 5.059 4.527 0.000 0.000 0.302 259 F C 1.037 176.826 175.800 -0.019 0.000 1.097 259 F CA -0.309 57.669 58.000 -0.036 0.000 1.330 259 F CB 0.408 39.389 39.000 -0.032 0.000 1.084 259 F HN 0.456 nan 8.300 nan 0.000 0.578 260 A N -0.721 122.145 122.820 0.077 0.000 2.597 260 A HA 0.402 4.722 4.320 0.000 0.000 0.292 260 A C 0.023 177.632 177.584 0.041 0.000 1.057 260 A CA -0.666 51.410 52.037 0.066 0.000 0.674 260 A CB 0.401 19.452 19.000 0.084 0.000 1.278 260 A HN -0.076 nan 8.150 nan 0.000 0.416 261 D N 0.470 120.896 120.400 0.043 0.000 2.084 261 D HA 0.038 4.678 4.640 0.000 0.000 0.194 261 D C 1.472 177.813 176.300 0.068 0.000 0.990 261 D CA 2.559 56.588 54.000 0.048 0.000 0.826 261 D CB 0.020 40.846 40.800 0.043 0.000 0.971 261 D HN 0.716 nan 8.370 nan 0.000 0.453 262 G N -0.627 108.214 108.800 0.068 0.000 3.410 262 G HA2 0.212 4.172 3.960 0.000 0.000 0.189 262 G HA3 0.212 4.172 3.960 0.000 0.000 0.189 262 G C -0.201 174.746 174.900 0.079 0.000 1.404 262 G CA -0.446 44.703 45.100 0.083 0.000 0.898 262 G HN 0.139 nan 8.290 nan 0.000 0.650 263 N N 0.050 118.796 118.700 0.075 0.000 2.503 263 N HA 0.393 5.133 4.740 0.000 0.000 0.267 263 N C 0.039 175.587 175.510 0.063 0.000 1.214 263 N CA -0.113 52.979 53.050 0.069 0.000 0.959 263 N CB 1.065 39.592 38.487 0.066 0.000 1.142 263 N HN 0.238 nan 8.380 nan 0.000 0.455 264 M N 1.700 121.337 119.600 0.063 0.000 2.243 264 M HA 0.194 4.674 4.480 0.000 0.000 0.341 264 M C -2.034 174.287 176.300 0.036 0.000 1.130 264 M CA -1.333 54.002 55.300 0.057 0.000 1.162 264 M CB 0.315 32.949 32.600 0.056 0.000 1.497 264 M HN 0.312 nan 8.290 nan 0.000 0.456 265 P HA 0.080 nan 4.420 nan 0.000 0.269 265 P C -0.913 176.396 177.300 0.016 0.000 1.209 265 P CA -0.566 62.551 63.100 0.027 0.000 0.776 265 P CB 0.168 31.886 31.700 0.030 0.000 0.876 266 V N 1.240 121.165 119.914 0.018 0.000 2.881 266 V HA 0.249 4.369 4.120 0.000 0.000 0.303 266 V C 1.452 177.564 176.094 0.030 0.000 1.070 266 V CA -0.275 62.027 62.300 0.003 0.000 1.074 266 V CB 0.784 32.608 31.823 0.001 0.000 1.012 266 V HN 0.427 nan 8.190 nan 0.000 0.482 267 R N 1.237 121.739 120.500 0.003 0.000 2.075 267 R HA 0.042 4.382 4.340 0.000 0.000 0.232 267 R C -0.056 176.449 176.300 0.342 0.000 1.126 267 R CA 1.150 57.304 56.100 0.092 0.000 0.963 267 R CB -0.030 30.250 30.300 -0.033 0.000 0.858 267 R HN 0.729 nan 8.270 nan 0.000 0.435 268 W N 0.242 121.532 121.300 -0.017 0.000 2.578 268 W HA 0.443 5.103 4.660 0.000 0.000 0.346 268 W C -0.124 176.383 176.519 -0.020 0.000 1.075 268 W CA -1.188 56.146 57.345 -0.017 0.000 1.233 268 W CB 0.565 30.006 29.460 -0.032 0.000 1.358 268 W HN -0.148 nan 8.180 nan 0.000 0.574 269 L N 1.911 123.256 121.223 0.203 0.000 2.346 269 L HA 0.883 5.223 4.340 0.000 0.000 0.276 269 L C -0.043 176.870 176.870 0.071 0.000 1.006 269 L CA -0.166 54.734 54.840 0.101 0.000 0.817 269 L CB 1.277 43.370 42.059 0.055 0.000 1.272 269 L HN 0.583 nan 8.230 nan 0.000 0.421 270 G N 4.227 113.061 108.800 0.057 0.000 2.632 270 G HA2 0.558 4.518 3.960 0.000 0.000 0.292 270 G HA3 0.558 4.518 3.960 0.000 0.000 0.292 270 G C -3.226 171.692 174.900 0.031 0.000 1.465 270 G CA -0.638 44.486 45.100 0.040 0.000 0.824 270 G HN 0.377 nan 8.290 nan 0.000 0.509 271 P HA 0.258 nan 4.420 nan 0.000 0.272 271 P C -0.219 177.090 177.300 0.016 0.000 1.240 271 P CA -0.462 62.651 63.100 0.022 0.000 0.791 271 P CB 0.738 32.454 31.700 0.027 0.000 0.978 272 K N 0.966 121.369 120.400 0.005 0.000 2.237 272 K HA 0.489 4.809 4.320 0.000 0.000 0.270 272 K C -0.265 176.338 176.600 0.005 0.000 1.015 272 K CA -0.589 55.687 56.287 -0.018 0.000 0.949 272 K CB 0.409 32.895 32.500 -0.025 0.000 0.976 272 K HN 0.525 nan 8.250 nan 0.000 0.472 273 A N 2.219 125.034 122.820 -0.007 0.000 2.462 273 A HA 0.252 4.572 4.320 0.000 0.000 0.243 273 A C -0.037 177.585 177.584 0.064 0.000 1.076 273 A CA 0.010 52.085 52.037 0.064 0.000 0.773 273 A CB 0.116 19.200 19.000 0.140 0.000 1.010 273 A HN 0.842 nan 8.150 nan 0.000 0.493 274 T N -1.005 113.606 114.554 0.095 0.000 2.907 274 T HA 0.500 4.850 4.350 0.000 0.000 0.290 274 T C -0.537 174.254 174.700 0.151 0.000 1.066 274 T CA -0.569 61.596 62.100 0.108 0.000 1.012 274 T CB 0.758 69.681 68.868 0.090 0.000 1.184 274 T HN 0.631 nan 8.240 nan 0.000 0.522 275 Y N 2.418 122.722 120.300 0.006 0.000 2.632 275 Y HA 0.199 4.749 4.550 0.000 0.000 0.329 275 Y C 0.990 176.896 175.900 0.010 0.000 1.174 275 Y CA 0.552 58.617 58.100 -0.058 0.000 1.469 275 Y CB -0.662 37.713 38.460 -0.141 0.000 1.242 275 Y HN 0.918 nan 8.280 nan 0.000 0.540 276 H N 1.980 120.800 119.070 -0.417 0.000 2.899 276 H HA -0.181 4.375 4.556 0.000 0.000 0.282 276 H C 1.494 176.746 175.328 -0.127 0.000 1.198 276 H CA 0.583 56.421 56.048 -0.350 0.000 1.140 276 H CB -1.503 27.973 29.762 -0.477 0.000 1.317 276 H HN 0.879 nan 8.280 nan 0.000 0.375 277 G N 0.785 109.623 108.800 0.063 0.000 2.448 277 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 277 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 277 G C 1.669 176.598 174.900 0.049 0.000 1.127 277 G CA 0.753 45.891 45.100 0.064 0.000 0.766 277 G HN 0.652 nan 8.290 nan 0.000 0.552 278 N N 1.334 120.061 118.700 0.045 0.000 2.457 278 N HA -0.043 4.697 4.740 0.000 0.000 0.180 278 N C 2.060 177.573 175.510 0.004 0.000 1.050 278 N CA 1.306 54.375 53.050 0.031 0.000 0.906 278 N CB -0.264 38.243 38.487 0.033 0.000 0.968 278 N HN 0.604 nan 8.380 nan 0.000 0.445 279 I N -3.501 117.059 120.570 -0.017 0.000 3.790 279 I HA 0.251 4.421 4.170 0.000 0.000 0.305 279 I C 0.253 176.350 176.117 -0.034 0.000 1.253 279 I CA 0.386 61.657 61.300 -0.049 0.000 1.355 279 I CB 0.123 38.051 38.000 -0.119 0.000 1.137 279 I HN -0.279 nan 8.210 nan 0.000 0.435 280 D N 1.239 121.632 120.400 -0.011 0.000 2.379 280 D HA 0.202 4.842 4.640 0.000 0.000 0.208 280 D C 0.051 176.361 176.300 0.017 0.000 1.065 280 D CA 0.565 54.567 54.000 0.004 0.000 0.848 280 D CB 0.774 41.587 40.800 0.022 0.000 0.949 280 D HN 0.173 nan 8.370 nan 0.000 0.509 281 K N 1.154 121.567 120.400 0.022 0.000 2.318 281 K HA 0.411 4.731 4.320 0.000 0.000 0.249 281 K C -2.474 174.141 176.600 0.024 0.000 0.942 281 K CA -1.923 54.380 56.287 0.027 0.000 0.808 281 K CB 2.258 34.781 32.500 0.038 0.000 1.189 281 K HN -0.187 nan 8.250 nan 0.000 0.428 282 P HA 0.179 nan 4.420 nan 0.000 0.274 282 P C -0.955 176.363 177.300 0.031 0.000 1.237 282 P CA -0.559 62.554 63.100 0.022 0.000 0.793 282 P CB 0.894 32.605 31.700 0.018 0.000 0.977 283 A N 1.694 124.533 122.820 0.032 0.000 2.498 283 A HA 0.354 4.674 4.320 0.000 0.000 0.239 283 A C 0.509 178.124 177.584 0.052 0.000 1.068 283 A CA -0.238 51.827 52.037 0.046 0.000 0.766 283 A CB -0.299 18.726 19.000 0.042 0.000 1.003 283 A HN 0.501 nan 8.150 nan 0.000 0.497 284 V N 0.673 120.631 119.914 0.073 0.000 2.732 284 V HA 0.881 5.001 4.120 0.000 0.000 0.310 284 V C -0.107 176.053 176.094 0.110 0.000 1.053 284 V CA -0.272 62.071 62.300 0.072 0.000 0.957 284 V CB 1.846 33.706 31.823 0.061 0.000 1.018 284 V HN 0.820 nan 8.190 nan 0.000 0.452 285 T N 3.777 118.378 114.554 0.080 0.000 2.812 285 T HA 0.445 4.795 4.350 0.000 0.000 0.282 285 T C -0.181 174.539 174.700 0.033 0.000 0.990 285 T CA -0.227 61.934 62.100 0.101 0.000 0.960 285 T CB 0.776 69.660 68.868 0.028 0.000 0.948 285 T HN 1.063 nan 8.240 nan 0.000 0.438 286 c N 3.514 122.128 118.600 0.023 0.000 2.657 286 c HA 0.698 5.268 4.570 0.000 0.000 0.404 286 c C 1.326 175.234 174.090 -0.305 0.000 1.291 286 c CA -0.632 55.604 56.329 -0.156 0.000 2.218 286 c CB -0.467 41.889 42.510 -0.258 0.000 2.687 286 c HN 1.026 nan 8.230 nan 0.000 0.634 287 T N -0.751 113.639 114.554 -0.273 0.000 2.883 287 T HA 0.572 4.922 4.350 0.000 0.000 0.296 287 T C -3.223 171.347 174.700 -0.216 0.000 1.117 287 T CA -1.730 60.217 62.100 -0.256 0.000 1.006 287 T CB 1.390 70.188 68.868 -0.116 0.000 1.191 287 T HN 0.318 nan 8.240 nan 0.000 0.508 288 P HA 0.220 nan 4.420 nan 0.000 0.269 288 P C -0.544 176.785 177.300 0.048 0.000 1.209 288 P CA -0.343 62.756 63.100 -0.001 0.000 0.776 288 P CB 0.274 31.978 31.700 0.007 0.000 0.876 289 N N 3.590 122.355 118.700 0.109 0.000 2.431 289 N HA 0.073 4.813 4.740 0.000 0.000 0.265 289 N C -1.660 173.880 175.510 0.051 0.000 1.184 289 N CA -1.780 51.318 53.050 0.081 0.000 0.943 289 N CB -0.015 38.529 38.487 0.095 0.000 1.080 289 N HN 0.181 nan 8.380 nan 0.000 0.477 290 P HA -0.061 nan 4.420 nan 0.000 0.220 290 P C 0.477 177.792 177.300 0.025 0.000 1.148 290 P CA 1.035 64.149 63.100 0.024 0.000 0.803 290 P CB 0.392 32.103 31.700 0.017 0.000 0.782 291 Q N -1.404 118.414 119.800 0.029 0.000 2.444 291 Q HA 0.048 4.388 4.340 0.000 0.000 0.206 291 Q C 0.840 176.857 176.000 0.028 0.000 0.948 291 Q CA 0.309 56.128 55.803 0.027 0.000 0.946 291 Q CB -0.212 28.542 28.738 0.027 0.000 1.027 291 Q HN 0.151 nan 8.270 nan 0.000 0.513 292 R N 1.602 122.121 120.500 0.032 0.000 2.254 292 R HA 0.188 4.528 4.340 0.000 0.000 0.318 292 R C -0.759 175.555 176.300 0.022 0.000 1.031 292 R CA -0.205 55.912 56.100 0.029 0.000 0.905 292 R CB 0.468 30.788 30.300 0.034 0.000 1.050 292 R HN 0.225 nan 8.270 nan 0.000 0.456 293 N N 3.108 121.819 118.700 0.018 0.000 2.524 293 N HA -0.009 4.731 4.740 0.000 0.000 0.283 293 N C -0.242 175.269 175.510 0.002 0.000 1.142 293 N CA -0.473 52.584 53.050 0.013 0.000 0.984 293 N CB 1.144 39.641 38.487 0.017 0.000 1.155 293 N HN 0.538 nan 8.380 nan 0.000 0.467 294 D N 0.386 120.786 120.400 0.000 0.000 2.218 294 D HA -0.118 4.522 4.640 0.000 0.000 0.204 294 D C 1.701 177.989 176.300 -0.021 0.000 0.976 294 D CA 1.192 55.187 54.000 -0.009 0.000 0.853 294 D CB -0.053 40.744 40.800 -0.005 0.000 0.939 294 D HN 0.546 nan 8.370 nan 0.000 0.481 295 S N -0.671 115.023 115.700 -0.009 0.000 2.481 295 S HA -0.028 4.442 4.470 0.000 0.000 0.231 295 S C 0.959 175.545 174.600 -0.023 0.000 0.996 295 S CA -0.076 58.120 58.200 -0.007 0.000 0.942 295 S CB -0.130 63.080 63.200 0.016 0.000 0.768 295 S HN -0.050 nan 8.310 nan 0.000 0.520 296 V N 5.300 125.193 119.914 -0.035 0.000 2.408 296 V HA 0.311 4.431 4.120 0.000 0.000 0.267 296 V C -2.012 173.976 176.094 -0.178 0.000 1.047 296 V CA -2.120 60.135 62.300 -0.076 0.000 0.937 296 V CB 0.395 32.202 31.823 -0.026 0.000 0.999 296 V HN 0.298 nan 8.190 nan 0.000 0.472 297 P HA 0.140 nan 4.420 nan 0.000 0.271 297 P C 0.164 177.301 177.300 -0.271 0.000 1.218 297 P CA 0.019 62.898 63.100 -0.368 0.000 0.780 297 P CB 0.650 31.981 31.700 -0.616 0.000 0.901 298 T N -0.169 114.275 114.554 -0.183 0.000 2.788 298 T HA 0.103 4.453 4.350 0.000 0.000 0.280 298 T C 1.266 175.880 174.700 -0.143 0.000 0.984 298 T CA -0.674 61.346 62.100 -0.134 0.000 0.972 298 T CB 0.302 69.113 68.868 -0.094 0.000 1.039 298 T HN 0.175 nan 8.240 nan 0.000 0.530 299 L N 1.189 122.342 121.223 -0.116 0.000 2.083 299 L HA 0.137 4.477 4.340 0.000 0.000 0.209 299 L C 2.722 179.528 176.870 -0.106 0.000 1.083 299 L CA 2.230 57.005 54.840 -0.108 0.000 0.752 299 L CB -1.498 40.501 42.059 -0.101 0.000 0.899 299 L HN 0.926 nan 8.230 nan 0.000 0.433 300 A N -1.321 121.438 122.820 -0.102 0.000 1.969 300 A HA -0.219 4.101 4.320 0.000 0.000 0.218 300 A C 2.171 179.699 177.584 -0.092 0.000 1.169 300 A CA 1.619 53.602 52.037 -0.091 0.000 0.635 300 A CB -0.450 18.504 19.000 -0.078 0.000 0.810 300 A HN 0.647 nan 8.150 nan 0.000 0.445 301 Q N -0.930 118.806 119.800 -0.106 0.000 2.079 301 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 301 Q C 2.189 178.115 176.000 -0.124 0.000 0.974 301 Q CA 1.561 57.295 55.803 -0.114 0.000 0.840 301 Q CB -0.267 28.390 28.738 -0.135 0.000 0.898 301 Q HN 0.701 nan 8.270 nan 0.000 0.430 302 M N -0.111 119.403 119.600 -0.142 0.000 2.175 302 M HA -0.134 4.346 4.480 0.000 0.000 0.264 302 M C 2.114 178.357 176.300 -0.095 0.000 1.063 302 M CA 1.306 56.535 55.300 -0.117 0.000 1.119 302 M CB -0.316 32.221 32.600 -0.105 0.000 1.377 302 M HN 0.180 nan 8.290 nan 0.000 0.415 303 T N -0.163 114.331 114.554 -0.099 0.000 2.708 303 T HA -0.172 4.178 4.350 0.000 0.000 0.266 303 T C 1.349 175.974 174.700 -0.125 0.000 1.037 303 T CA 1.775 63.812 62.100 -0.105 0.000 1.146 303 T CB -0.396 68.415 68.868 -0.095 0.000 0.865 303 T HN 0.369 nan 8.240 nan 0.000 0.435 304 D N 0.600 120.936 120.400 -0.108 0.000 2.117 304 D HA -0.098 4.542 4.640 0.000 0.000 0.197 304 D C 2.166 178.391 176.300 -0.125 0.000 0.987 304 D CA 1.036 54.973 54.000 -0.106 0.000 0.829 304 D CB -0.087 40.668 40.800 -0.075 0.000 0.961 304 D HN 0.083 nan 8.370 nan 0.000 0.460 305 K N 0.379 120.713 120.400 -0.110 0.000 2.057 305 K HA 0.015 4.335 4.320 0.000 0.000 0.207 305 K C 1.790 178.306 176.600 -0.140 0.000 1.049 305 K CA 1.516 57.741 56.287 -0.103 0.000 0.931 305 K CB -0.731 31.725 32.500 -0.074 0.000 0.714 305 K HN 0.112 nan 8.250 nan 0.000 0.440 306 A N 0.648 123.375 122.820 -0.155 0.000 1.902 306 A HA -0.091 4.229 4.320 0.000 0.000 0.217 306 A C 2.286 179.653 177.584 -0.362 0.000 1.181 306 A CA 1.675 53.589 52.037 -0.206 0.000 0.623 306 A CB -0.667 18.233 19.000 -0.166 0.000 0.818 306 A HN 0.342 nan 8.150 nan 0.000 0.443 307 I N -0.464 119.867 120.570 -0.397 0.000 2.286 307 I HA -0.262 3.908 4.170 0.000 0.000 0.248 307 I C 2.607 178.398 176.117 -0.544 0.000 1.115 307 I CA 1.788 62.709 61.300 -0.631 0.000 1.392 307 I CB -0.292 37.367 38.000 -0.568 0.000 1.065 307 I HN 0.574 nan 8.210 nan 0.000 0.418 308 E N 1.482 121.495 120.200 -0.312 0.000 2.047 308 E HA -0.200 4.150 4.350 0.000 0.000 0.191 308 E C 2.375 178.860 176.600 -0.192 0.000 0.987 308 E CA 1.153 57.436 56.400 -0.195 0.000 0.799 308 E CB 0.014 29.644 29.700 -0.117 0.000 0.752 308 E HN 0.467 nan 8.360 nan 0.000 0.449 309 L N 0.372 121.474 121.223 -0.202 0.000 2.056 309 L HA -0.164 4.176 4.340 0.000 0.000 0.207 309 L C 2.576 179.319 176.870 -0.212 0.000 1.078 309 L CA 0.364 55.106 54.840 -0.164 0.000 0.749 309 L CB -0.325 41.655 42.059 -0.131 0.000 0.901 309 L HN 0.216 nan 8.230 nan 0.000 0.433 310 L N -0.003 120.999 121.223 -0.369 0.000 2.156 310 L HA -0.118 4.222 4.340 0.000 0.000 0.208 310 L C 2.820 179.420 176.870 -0.449 0.000 1.095 310 L CA 1.839 56.392 54.840 -0.478 0.000 0.770 310 L CB -0.963 40.575 42.059 -0.868 0.000 0.914 310 L HN 0.338 nan 8.230 nan 0.000 0.439 311 S N -1.622 113.788 115.700 -0.483 0.000 2.547 311 S HA -0.154 4.316 4.470 0.000 0.000 0.235 311 S C 1.760 176.379 174.600 0.032 0.000 0.980 311 S CA 0.548 58.683 58.200 -0.109 0.000 0.941 311 S CB -0.425 62.766 63.200 -0.015 0.000 0.763 311 S HN 0.413 nan 8.310 nan 0.000 0.532 312 K N 1.497 121.879 120.400 -0.031 0.000 2.365 312 K HA 0.091 4.411 4.320 0.000 0.000 0.199 312 K C 0.726 177.346 176.600 0.034 0.000 1.045 312 K CA 0.201 56.491 56.287 0.006 0.000 0.962 312 K CB -0.158 32.330 32.500 -0.021 0.000 0.759 312 K HN 0.374 nan 8.250 nan 0.000 0.469 313 N N 1.690 120.420 118.700 0.050 0.000 2.442 313 N HA -0.068 4.672 4.740 0.000 0.000 0.265 313 N C 0.452 176.026 175.510 0.106 0.000 1.138 313 N CA 0.352 53.447 53.050 0.077 0.000 0.956 313 N CB 1.484 40.029 38.487 0.097 0.000 1.067 313 N HN -0.011 nan 8.380 nan 0.000 0.474 314 E N 3.778 124.025 120.200 0.078 0.000 2.150 314 E HA -0.078 4.272 4.350 0.000 0.000 0.193 314 E C 1.053 177.699 176.600 0.076 0.000 0.985 314 E CA 1.509 57.954 56.400 0.075 0.000 0.814 314 E CB 0.247 29.977 29.700 0.052 0.000 0.752 314 E HN 0.601 nan 8.360 nan 0.000 0.466 315 K N -0.977 119.467 120.400 0.074 0.000 2.155 315 K HA 0.171 4.491 4.320 0.000 0.000 0.203 315 K C 0.863 177.509 176.600 0.076 0.000 1.052 315 K CA 0.777 57.102 56.287 0.063 0.000 0.948 315 K CB 0.188 32.721 32.500 0.054 0.000 0.728 315 K HN 0.196 nan 8.250 nan 0.000 0.448 316 G N 0.586 109.460 108.800 0.122 0.000 2.359 316 G HA2 0.192 4.152 3.960 0.000 0.000 0.303 316 G HA3 0.192 4.152 3.960 0.000 0.000 0.303 316 G C -1.723 173.323 174.900 0.243 0.000 1.293 316 G CA -0.765 44.420 45.100 0.142 0.000 0.964 316 G HN 0.180 nan 8.290 nan 0.000 0.531 317 F N -1.789 118.203 119.950 0.072 0.000 2.668 317 F HA 0.868 5.395 4.527 0.000 0.000 0.309 317 F C -1.523 174.340 175.800 0.105 0.000 1.117 317 F CA -1.941 56.102 58.000 0.071 0.000 0.951 317 F CB 1.790 40.797 39.000 0.012 0.000 1.323 317 F HN 0.865 nan 8.300 nan 0.000 0.451 318 F N 4.369 124.437 119.950 0.196 0.000 2.493 318 F HA 0.812 5.339 4.527 0.000 0.000 0.329 318 F C -2.133 173.805 175.800 0.231 0.000 1.126 318 F CA -1.218 56.838 58.000 0.092 0.000 0.937 318 F CB 1.788 40.817 39.000 0.048 0.000 1.146 318 F HN 0.737 nan 8.300 nan 0.000 0.442 319 L N 6.050 126.830 121.223 -0.737 0.000 2.409 319 L HA 0.501 4.841 4.340 0.000 0.000 0.272 319 L C -1.504 174.971 176.870 -0.658 0.000 0.980 319 L CA -0.270 54.297 54.840 -0.456 0.000 0.826 319 L CB 2.005 44.038 42.059 -0.043 0.000 1.268 319 L HN 0.769 nan 8.230 nan 0.000 0.407 320 Q N 3.718 123.294 119.800 -0.373 0.000 2.316 320 Q HA 0.744 5.084 4.340 0.000 0.000 0.264 320 Q C -1.925 174.037 176.000 -0.064 0.000 0.987 320 Q CA -0.726 54.980 55.803 -0.161 0.000 0.852 320 Q CB 1.981 30.789 28.738 0.117 0.000 1.287 320 Q HN 0.636 nan 8.270 nan 0.000 0.448 321 V N 3.770 123.641 119.914 -0.071 0.000 2.540 321 V HA 0.431 4.551 4.120 0.000 0.000 0.302 321 V C -0.745 175.323 176.094 -0.043 0.000 1.035 321 V CA -0.687 61.580 62.300 -0.055 0.000 0.873 321 V CB 1.746 33.520 31.823 -0.081 0.000 0.992 321 V HN 0.821 nan 8.190 nan 0.000 0.428 322 E N 2.819 123.008 120.200 -0.018 0.000 2.199 322 E HA 0.559 4.909 4.350 0.000 0.000 0.265 322 E C -0.086 176.494 176.600 -0.033 0.000 0.882 322 E CA -0.633 55.759 56.400 -0.013 0.000 0.759 322 E CB 1.989 31.714 29.700 0.042 0.000 1.148 322 E HN 0.850 nan 8.360 nan 0.000 0.412 323 G N 3.071 111.834 108.800 -0.061 0.000 2.807 323 G HA2 0.366 4.326 3.960 0.000 0.000 0.316 323 G HA3 0.366 4.326 3.960 0.000 0.000 0.316 323 G C 0.679 175.550 174.900 -0.048 0.000 0.900 323 G CA 0.279 45.333 45.100 -0.078 0.000 1.499 323 G HN 0.570 nan 8.290 nan 0.000 0.484 324 A N 2.096 124.907 122.820 -0.014 0.000 1.898 324 A HA -0.001 4.319 4.320 0.000 0.000 0.216 324 A C 2.426 180.029 177.584 0.031 0.000 1.181 324 A CA 1.802 53.853 52.037 0.024 0.000 0.620 324 A CB -0.150 18.877 19.000 0.045 0.000 0.819 324 A HN 0.488 nan 8.150 nan 0.000 0.442 325 S N -0.282 115.422 115.700 0.006 0.000 2.607 325 S HA 0.113 4.583 4.470 0.000 0.000 0.224 325 S C 1.424 176.013 174.600 -0.018 0.000 0.969 325 S CA 0.302 58.507 58.200 0.010 0.000 0.927 325 S CB -0.484 62.716 63.200 -0.001 0.000 0.772 325 S HN 0.526 nan 8.310 nan 0.000 0.533 326 I N 1.489 122.032 120.570 -0.045 0.000 2.252 326 I HA -0.212 3.958 4.170 0.000 0.000 0.245 326 I C 2.350 178.429 176.117 -0.063 0.000 1.102 326 I CA 1.479 62.734 61.300 -0.075 0.000 1.385 326 I CB -0.288 37.654 38.000 -0.095 0.000 1.064 326 I HN 0.277 nan 8.210 nan 0.000 0.414 327 D N 1.067 121.475 120.400 0.014 0.000 2.097 327 D HA -0.194 4.446 4.640 0.000 0.000 0.197 327 D C 2.152 178.547 176.300 0.158 0.000 0.984 327 D CA 1.456 55.524 54.000 0.114 0.000 0.826 327 D CB 0.097 41.067 40.800 0.283 0.000 0.973 327 D HN 0.146 nan 8.370 nan 0.000 0.460 328 K N -0.420 120.101 120.400 0.202 0.000 2.103 328 K HA -0.140 4.180 4.320 0.000 0.000 0.207 328 K C 2.256 178.927 176.600 0.118 0.000 1.048 328 K CA 0.954 57.378 56.287 0.229 0.000 0.930 328 K CB -0.071 32.517 32.500 0.147 0.000 0.716 328 K HN 0.251 nan 8.250 nan 0.000 0.444 329 Q N 0.464 120.276 119.800 0.019 0.000 2.311 329 Q HA -0.037 4.304 4.340 0.000 0.000 0.203 329 Q C 1.706 177.645 176.000 -0.101 0.000 0.954 329 Q CA 0.747 56.530 55.803 -0.033 0.000 0.885 329 Q CB -0.191 28.522 28.738 -0.041 0.000 0.963 329 Q HN 0.312 nan 8.270 nan 0.000 0.471 330 N N 0.316 118.911 118.700 -0.176 0.000 2.171 330 N HA -0.141 4.599 4.740 0.000 0.000 0.184 330 N C 1.591 176.935 175.510 -0.276 0.000 1.021 330 N CA 0.917 53.776 53.050 -0.317 0.000 0.854 330 N CB 0.029 37.974 38.487 -0.903 0.000 0.994 330 N HN 0.335 nan 8.380 nan 0.000 0.426 331 H N 0.205 119.240 119.070 -0.058 0.000 2.387 331 H HA 0.014 4.570 4.556 0.000 0.000 0.299 331 H C 1.377 176.690 175.328 -0.025 0.000 1.090 331 H CA 1.363 57.477 56.048 0.111 0.000 1.332 331 H CB -0.108 29.753 29.762 0.164 0.000 1.386 331 H HN 0.265 nan 8.280 nan 0.000 0.516 332 A N 0.263 123.103 122.820 0.033 0.000 2.238 332 A HA 0.384 4.704 4.320 0.000 0.000 0.208 332 A C 1.492 178.946 177.584 -0.217 0.000 1.177 332 A CA 0.803 52.807 52.037 -0.056 0.000 0.804 332 A CB -0.258 18.726 19.000 -0.026 0.000 0.823 332 A HN 0.427 nan 8.150 nan 0.000 0.482 333 A N -0.206 122.329 122.820 -0.475 0.000 2.791 333 A HA -0.177 4.143 4.320 0.000 0.000 0.292 333 A C 0.156 177.384 177.584 -0.594 0.000 1.487 333 A CA 0.851 52.268 52.037 -1.032 0.000 0.760 333 A CB -2.380 16.218 19.000 -0.671 0.000 1.031 333 A HN 0.588 nan 8.150 nan 0.000 0.503 334 N N -0.436 118.061 118.700 -0.338 0.000 2.706 334 N HA 0.407 5.147 4.740 0.000 0.000 0.240 334 N C -1.886 173.620 175.510 -0.008 0.000 1.039 334 N CA -1.681 51.301 53.050 -0.113 0.000 0.888 334 N CB 1.255 39.703 38.487 -0.064 0.000 1.128 334 N HN 0.069 nan 8.380 nan 0.000 0.512 335 P HA -0.083 nan 4.420 nan 0.000 0.215 335 P C 1.291 178.607 177.300 0.027 0.000 1.157 335 P CA 1.061 64.233 63.100 0.118 0.000 0.874 335 P CB 0.409 32.193 31.700 0.139 0.000 0.790 336 c N -1.158 117.461 118.600 0.031 0.000 2.429 336 c HA -0.030 4.540 4.570 0.000 0.000 0.277 336 c C 2.957 177.116 174.090 0.114 0.000 1.262 336 c CA 1.566 57.950 56.329 0.092 0.000 1.733 336 c CB -1.998 40.582 42.510 0.117 0.000 2.010 336 c HN 0.311 nan 8.230 nan 0.000 0.483 337 G N -0.866 107.965 108.800 0.052 0.000 2.402 337 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 337 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 337 G C 1.588 176.444 174.900 -0.074 0.000 1.162 337 G CA 0.827 45.931 45.100 0.007 0.000 0.777 337 G HN 0.665 nan 8.290 nan 0.000 0.539 338 Q N -0.171 119.594 119.800 -0.059 0.000 2.050 338 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 338 Q C 2.562 178.477 176.000 -0.141 0.000 0.980 338 Q CA 1.103 56.858 55.803 -0.080 0.000 0.840 338 Q CB -0.180 28.548 28.738 -0.017 0.000 0.898 338 Q HN 0.556 nan 8.270 nan 0.000 0.424 339 I N 0.112 120.591 120.570 -0.153 0.000 2.252 339 I HA -0.153 4.017 4.170 0.000 0.000 0.245 339 I C 2.358 178.149 176.117 -0.543 0.000 1.102 339 I CA 1.010 62.174 61.300 -0.227 0.000 1.385 339 I CB -0.569 37.337 38.000 -0.156 0.000 1.064 339 I HN 0.332 nan 8.210 nan 0.000 0.414 340 G N 0.469 108.773 108.800 -0.826 0.000 2.450 340 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 340 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 340 G C 1.517 175.958 174.900 -0.765 0.000 1.130 340 G CA 0.585 44.803 45.100 -1.471 0.000 0.760 340 G HN 0.283 nan 8.290 nan 0.000 0.557 341 E N 0.352 120.285 120.200 -0.445 0.000 2.274 341 E HA -0.032 4.318 4.350 0.000 0.000 0.194 341 E C 2.621 179.046 176.600 -0.291 0.000 0.996 341 E CA 0.921 57.144 56.400 -0.295 0.000 0.840 341 E CB -0.407 29.182 29.700 -0.186 0.000 0.772 341 E HN 0.367 nan 8.360 nan 0.000 0.491 342 T N 0.583 114.945 114.554 -0.321 0.000 2.937 342 T HA -0.018 4.332 4.350 0.000 0.000 0.260 342 T C 2.142 176.574 174.700 -0.446 0.000 1.051 342 T CA 0.571 62.473 62.100 -0.331 0.000 1.141 342 T CB -0.010 68.707 68.868 -0.253 0.000 0.879 342 T HN -0.039 nan 8.240 nan 0.000 0.459 343 V N 2.051 121.715 119.914 -0.418 0.000 2.358 343 V HA -0.163 3.957 4.120 0.000 0.000 0.246 343 V C 2.417 178.339 176.094 -0.287 0.000 1.047 343 V CA 1.911 64.013 62.300 -0.330 0.000 1.035 343 V CB -0.574 31.083 31.823 -0.277 0.000 0.658 343 V HN 0.465 nan 8.190 nan 0.000 0.452 344 D N -0.037 120.182 120.400 -0.300 0.000 2.104 344 D HA -0.200 4.440 4.640 0.000 0.000 0.194 344 D C 1.965 178.141 176.300 -0.207 0.000 0.994 344 D CA 1.419 55.287 54.000 -0.220 0.000 0.830 344 D CB -0.155 40.514 40.800 -0.219 0.000 0.959 344 D HN 0.286 nan 8.370 nan 0.000 0.452 345 L N 0.551 121.628 121.223 -0.244 0.000 2.046 345 L HA -0.088 4.252 4.340 0.000 0.000 0.208 345 L C 1.733 178.451 176.870 -0.253 0.000 1.077 345 L CA 2.119 56.822 54.840 -0.228 0.000 0.747 345 L CB -0.946 40.971 42.059 -0.237 0.000 0.896 345 L HN 0.073 nan 8.230 nan 0.000 0.432 346 D N -0.768 119.423 120.400 -0.350 0.000 2.149 346 D HA -0.246 4.394 4.640 0.000 0.000 0.198 346 D C 1.935 178.112 176.300 -0.204 0.000 0.990 346 D CA 1.663 55.448 54.000 -0.357 0.000 0.839 346 D CB -0.012 40.454 40.800 -0.556 0.000 0.948 346 D HN 0.570 nan 8.370 nan 0.000 0.460 347 E N -0.167 119.935 120.200 -0.163 0.000 2.077 347 E HA -0.165 4.185 4.350 0.000 0.000 0.193 347 E C 2.195 178.735 176.600 -0.099 0.000 0.989 347 E CA 0.986 57.324 56.400 -0.104 0.000 0.800 347 E CB -0.206 29.444 29.700 -0.084 0.000 0.746 347 E HN 0.410 nan 8.360 nan 0.000 0.452 348 A N 0.921 123.671 122.820 -0.116 0.000 1.933 348 A HA -0.127 4.193 4.320 0.000 0.000 0.218 348 A C 2.471 179.999 177.584 -0.094 0.000 1.175 348 A CA 1.031 53.007 52.037 -0.102 0.000 0.628 348 A CB -0.496 18.438 19.000 -0.110 0.000 0.814 348 A HN 0.112 nan 8.150 nan 0.000 0.444 349 V N -0.149 119.697 119.914 -0.115 0.000 2.427 349 V HA -0.292 3.828 4.120 0.000 0.000 0.248 349 V C 2.591 178.637 176.094 -0.079 0.000 1.051 349 V CA 2.120 64.359 62.300 -0.102 0.000 1.048 349 V CB -0.870 30.872 31.823 -0.135 0.000 0.666 349 V HN 0.626 nan 8.190 nan 0.000 0.456 350 Q N -0.509 119.240 119.800 -0.084 0.000 2.084 350 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 350 Q C 2.582 178.561 176.000 -0.034 0.000 0.978 350 Q CA 1.262 57.026 55.803 -0.064 0.000 0.844 350 Q CB -0.186 28.515 28.738 -0.061 0.000 0.898 350 Q HN 0.480 nan 8.270 nan 0.000 0.426 351 R N 0.251 120.732 120.500 -0.031 0.000 2.081 351 R HA -0.090 4.250 4.340 0.000 0.000 0.235 351 R C 2.117 178.441 176.300 0.040 0.000 1.131 351 R CA 1.360 57.458 56.100 -0.004 0.000 0.960 351 R CB -0.958 29.325 30.300 -0.030 0.000 0.856 351 R HN 0.276 nan 8.270 nan 0.000 0.436 352 A N 1.051 123.884 122.820 0.022 0.000 1.902 352 A HA -0.124 4.196 4.320 0.000 0.000 0.217 352 A C 2.192 179.855 177.584 0.131 0.000 1.181 352 A CA 1.030 53.115 52.037 0.080 0.000 0.623 352 A CB -0.445 18.571 19.000 0.027 0.000 0.818 352 A HN 0.122 nan 8.150 nan 0.000 0.443 353 L N 0.048 121.288 121.223 0.027 0.000 2.056 353 L HA -0.115 4.225 4.340 0.000 0.000 0.207 353 L C 2.306 179.147 176.870 -0.049 0.000 1.078 353 L CA 2.049 56.854 54.840 -0.059 0.000 0.749 353 L CB -1.030 40.945 42.059 -0.140 0.000 0.901 353 L HN 0.511 nan 8.230 nan 0.000 0.433 354 E N -1.573 118.628 120.200 0.002 0.000 2.085 354 E HA -0.289 4.061 4.350 0.000 0.000 0.194 354 E C 2.056 178.689 176.600 0.056 0.000 0.994 354 E CA 1.557 57.965 56.400 0.014 0.000 0.801 354 E CB -0.303 29.415 29.700 0.030 0.000 0.743 354 E HN 0.440 nan 8.360 nan 0.000 0.453 355 F N 1.343 121.297 119.950 0.006 0.000 2.113 355 F HA -0.117 4.410 4.527 0.000 0.000 0.297 355 F C 2.178 178.017 175.800 0.066 0.000 1.103 355 F CA 1.411 59.437 58.000 0.042 0.000 1.248 355 F CB -0.398 38.642 39.000 0.066 0.000 0.999 355 F HN -0.048 nan 8.300 nan 0.000 0.475 356 A N 0.420 123.252 122.820 0.020 0.000 1.908 356 A HA -0.222 4.098 4.320 0.000 0.000 0.218 356 A C 2.239 179.830 177.584 0.012 0.000 1.181 356 A CA 2.017 54.060 52.037 0.010 0.000 0.627 356 A CB -0.758 18.404 19.000 0.272 0.000 0.818 356 A HN 0.496 nan 8.150 nan 0.000 0.445 357 K N -0.516 119.876 120.400 -0.014 0.000 2.097 357 K HA -0.118 4.202 4.320 0.000 0.000 0.205 357 K C 2.236 178.809 176.600 -0.045 0.000 1.050 357 K CA 1.519 57.809 56.287 0.005 0.000 0.938 357 K CB -0.095 32.358 32.500 -0.078 0.000 0.718 357 K HN 0.504 nan 8.250 nan 0.000 0.442 358 K N 0.985 121.312 120.400 -0.121 0.000 2.031 358 K HA -0.157 4.163 4.320 0.000 0.000 0.205 358 K C 2.109 178.596 176.600 -0.189 0.000 1.049 358 K CA 1.183 57.391 56.287 -0.132 0.000 0.939 358 K CB 0.142 32.569 32.500 -0.121 0.000 0.717 358 K HN 0.011 nan 8.250 nan 0.000 0.438 359 E N -0.002 119.975 120.200 -0.372 0.000 2.072 359 E HA -0.124 4.226 4.350 0.000 0.000 0.190 359 E C 1.134 177.628 176.600 -0.176 0.000 0.982 359 E CA 1.462 57.648 56.400 -0.357 0.000 0.803 359 E CB 0.055 29.315 29.700 -0.733 0.000 0.755 359 E HN 0.587 nan 8.360 nan 0.000 0.453 360 G N 0.924 109.644 108.800 -0.133 0.000 2.179 360 G HA2 -0.239 3.722 3.960 0.000 0.000 0.260 360 G HA3 -0.239 3.722 3.960 0.000 0.000 0.260 360 G C 0.533 175.397 174.900 -0.061 0.000 0.977 360 G CA 0.539 45.604 45.100 -0.059 0.000 0.641 360 G HN 0.327 nan 8.290 nan 0.000 0.533 361 N N 0.503 119.163 118.700 -0.066 0.000 2.451 361 N HA 0.190 4.930 4.740 0.000 0.000 0.271 361 N C -0.520 174.962 175.510 -0.047 0.000 1.410 361 N CA 0.234 53.255 53.050 -0.048 0.000 0.884 361 N CB 1.133 39.602 38.487 -0.030 0.000 1.332 361 N HN 0.268 nan 8.380 nan 0.000 0.498 362 T N 1.434 115.965 114.554 -0.038 0.000 2.779 362 T HA 0.338 4.688 4.350 0.000 0.000 0.280 362 T C -0.323 174.378 174.700 0.001 0.000 0.987 362 T CA -0.446 61.654 62.100 -0.002 0.000 0.966 362 T CB 1.896 70.830 68.868 0.110 0.000 0.933 362 T HN 0.021 nan 8.240 nan 0.000 0.442 363 L N 5.694 126.904 121.223 -0.022 0.000 2.257 363 L HA 0.628 4.968 4.340 0.000 0.000 0.290 363 L C -0.918 175.965 176.870 0.020 0.000 1.044 363 L CA -0.260 54.571 54.840 -0.015 0.000 0.810 363 L CB 0.520 42.566 42.059 -0.022 0.000 1.193 363 L HN 0.407 nan 8.230 nan 0.000 0.425 364 V N 6.955 126.917 119.914 0.081 0.000 2.417 364 V HA 0.519 4.639 4.120 0.000 0.000 0.291 364 V C 0.087 176.202 176.094 0.035 0.000 1.024 364 V CA -0.404 61.940 62.300 0.073 0.000 0.861 364 V CB 1.467 33.376 31.823 0.144 0.000 0.985 364 V HN 0.642 nan 8.190 nan 0.000 0.436 365 I N 4.664 125.218 120.570 -0.027 0.000 2.498 365 I HA 0.598 4.768 4.170 0.000 0.000 0.290 365 I C -0.891 175.158 176.117 -0.115 0.000 1.032 365 I CA -0.848 60.413 61.300 -0.066 0.000 1.073 365 I CB 2.327 40.277 38.000 -0.083 0.000 1.251 365 I HN 0.267 nan 8.210 nan 0.000 0.426 366 V N 4.687 124.524 119.914 -0.128 0.000 2.483 366 V HA 0.686 4.806 4.120 0.000 0.000 0.297 366 V C -0.183 175.787 176.094 -0.205 0.000 1.027 366 V CA -0.206 61.998 62.300 -0.159 0.000 0.855 366 V CB 1.793 33.541 31.823 -0.125 0.000 0.995 366 V HN 0.906 nan 8.190 nan 0.000 0.424 367 T N 2.877 117.279 114.554 -0.254 0.000 2.637 367 T HA 0.865 5.215 4.350 0.000 0.000 0.303 367 T C -1.439 173.109 174.700 -0.253 0.000 1.288 367 T CA 0.362 62.283 62.100 -0.297 0.000 1.040 367 T CB 1.897 70.482 68.868 -0.471 0.000 1.644 367 T HN 1.102 nan 8.240 nan 0.000 0.480 368 A N 0.404 123.101 122.820 -0.205 0.000 2.479 368 A HA 0.671 4.991 4.320 0.000 0.000 0.296 368 A C 0.404 177.942 177.584 -0.077 0.000 1.121 368 A CA 0.024 51.958 52.037 -0.172 0.000 0.743 368 A CB 1.289 20.186 19.000 -0.172 0.000 1.323 368 A HN 0.863 nan 8.150 nan 0.000 0.415 369 D N -0.342 119.984 120.400 -0.122 0.000 2.194 369 D HA 0.093 4.733 4.640 0.000 0.000 0.204 369 D C 0.444 176.629 176.300 -0.192 0.000 0.964 369 D CA 1.923 55.979 54.000 0.093 0.000 0.846 369 D CB -0.294 40.657 40.800 0.251 0.000 0.962 369 D HN 0.812 nan 8.370 nan 0.000 0.490 370 H N -2.730 116.158 119.070 -0.304 0.000 2.950 370 H HA 0.702 5.258 4.556 0.000 0.000 0.307 370 H C -1.169 173.958 175.328 -0.334 0.000 1.403 370 H CA -0.874 54.758 56.048 -0.694 0.000 1.145 370 H CB 0.691 30.189 29.762 -0.440 0.000 1.844 370 H HN 0.072 nan 8.280 nan 0.000 0.515 371 A N 0.594 123.413 122.820 -0.002 0.000 2.259 371 A HA 0.515 4.835 4.320 0.000 0.000 0.278 371 A C -0.366 177.346 177.584 0.213 0.000 1.107 371 A CA -0.020 52.097 52.037 0.134 0.000 0.828 371 A CB 0.317 19.442 19.000 0.208 0.000 1.111 371 A HN 0.803 nan 8.150 nan 0.000 0.498 372 H N -2.425 116.712 119.070 0.112 0.000 3.476 372 H HA 0.628 5.184 4.556 0.000 0.000 0.317 372 H C 1.091 176.479 175.328 0.099 0.000 1.674 372 H CA 0.214 56.329 56.048 0.112 0.000 1.247 372 H CB 1.541 31.337 29.762 0.057 0.000 1.740 372 H HN 0.596 nan 8.280 nan 0.000 0.667 373 A N 0.246 123.380 122.820 0.523 0.000 1.878 373 A HA 0.008 4.328 4.320 0.000 0.000 0.213 373 A C 0.844 178.472 177.584 0.073 0.000 1.192 373 A CA 0.965 53.185 52.037 0.305 0.000 0.619 373 A CB -0.825 18.432 19.000 0.428 0.000 0.837 373 A HN 0.580 nan 8.150 nan 0.000 0.446 374 S N 0.424 116.086 115.700 -0.065 0.000 2.563 374 S HA 0.230 4.700 4.470 0.000 0.000 0.294 374 S C -0.259 174.205 174.600 -0.226 0.000 1.279 374 S CA -0.006 57.934 58.200 -0.433 0.000 1.069 374 S CB 0.173 63.118 63.200 -0.426 0.000 0.828 374 S HN 0.522 nan 8.310 nan 0.000 0.497 375 Q N 1.809 121.449 119.800 -0.267 0.000 2.397 375 Q HA 0.533 4.873 4.340 0.000 0.000 0.275 375 Q C -0.967 174.965 176.000 -0.112 0.000 1.090 375 Q CA -0.708 55.022 55.803 -0.123 0.000 0.809 375 Q CB 2.231 30.928 28.738 -0.068 0.000 1.362 375 Q HN 0.757 nan 8.270 nan 0.000 0.431 376 I N 2.611 123.150 120.570 -0.051 0.000 2.304 376 I HA 0.294 4.464 4.170 0.000 0.000 0.291 376 I C -0.003 176.108 176.117 -0.011 0.000 1.018 376 I CA -0.632 60.653 61.300 -0.025 0.000 1.260 376 I CB 0.860 38.859 38.000 -0.000 0.000 1.390 376 I HN 0.316 nan 8.210 nan 0.000 0.475 377 V N 3.166 123.076 119.914 -0.006 0.000 3.113 377 V HA 0.865 4.985 4.120 0.000 0.000 0.316 377 V C 0.323 176.423 176.094 0.010 0.000 1.125 377 V CA -1.070 61.233 62.300 0.004 0.000 1.026 377 V CB 1.530 33.356 31.823 0.006 0.000 1.080 377 V HN 0.721 nan 8.190 nan 0.000 0.444 378 A N 1.373 124.199 122.820 0.011 0.000 2.466 378 A HA 0.514 4.834 4.320 0.000 0.000 0.238 378 A C -1.287 176.303 177.584 0.011 0.000 1.074 378 A CA -0.462 51.581 52.037 0.010 0.000 0.774 378 A CB -0.501 18.504 19.000 0.007 0.000 1.015 378 A HN 0.851 nan 8.150 nan 0.000 0.498 379 P HA -0.159 nan 4.420 nan 0.000 0.216 379 P C 0.491 177.792 177.300 0.002 0.000 1.150 379 P CA 1.705 64.810 63.100 0.009 0.000 0.837 379 P CB 0.029 31.734 31.700 0.007 0.000 0.786 380 D N -2.569 117.828 120.400 -0.004 0.000 2.328 380 D HA -0.010 4.630 4.640 0.000 0.000 0.221 380 D C -0.063 176.227 176.300 -0.017 0.000 1.072 380 D CA 0.179 54.170 54.000 -0.015 0.000 0.850 380 D CB -1.355 39.436 40.800 -0.016 0.000 0.922 380 D HN 0.000 nan 8.370 nan 0.000 0.516 381 T N 1.124 115.677 114.554 -0.003 0.000 2.933 381 T HA -0.033 4.317 4.350 0.000 0.000 0.306 381 T C 0.222 174.923 174.700 0.002 0.000 1.045 381 T CA 0.206 62.310 62.100 0.006 0.000 1.143 381 T CB 0.928 69.808 68.868 0.020 0.000 1.003 381 T HN 0.092 nan 8.240 nan 0.000 0.540 382 K N 2.114 122.520 120.400 0.010 0.000 2.473 382 K HA 0.573 4.893 4.320 0.000 0.000 0.246 382 K C -0.632 176.027 176.600 0.099 0.000 1.011 382 K CA -0.503 55.793 56.287 0.015 0.000 0.984 382 K CB 0.435 32.918 32.500 -0.029 0.000 1.250 382 K HN 0.703 nan 8.250 nan 0.000 0.454 383 A N 3.639 126.542 122.820 0.138 0.000 2.311 383 A HA 0.559 4.879 4.320 0.000 0.000 0.334 383 A C -1.888 175.827 177.584 0.219 0.000 1.139 383 A CA -1.356 50.771 52.037 0.149 0.000 0.830 383 A CB 0.669 19.739 19.000 0.116 0.000 1.234 383 A HN 0.631 nan 8.150 nan 0.000 0.483 384 P HA 0.066 nan 4.420 nan 0.000 0.231 384 P C 0.900 178.343 177.300 0.237 0.000 1.168 384 P CA 1.215 64.464 63.100 0.247 0.000 0.779 384 P CB 0.308 32.088 31.700 0.134 0.000 0.844 385 G N 0.395 109.321 108.800 0.209 0.000 2.773 385 G HA2 0.513 4.473 3.960 0.000 0.000 0.186 385 G HA3 0.513 4.473 3.960 0.000 0.000 0.186 385 G C -0.634 174.413 174.900 0.246 0.000 1.411 385 G CA -0.630 44.587 45.100 0.194 0.000 1.054 385 G HN 0.041 nan 8.290 nan 0.000 0.579 386 L N 1.166 122.525 121.223 0.226 0.000 2.282 386 L HA 0.510 4.850 4.340 0.000 0.000 0.288 386 L C 0.295 177.320 176.870 0.258 0.000 1.033 386 L CA -0.603 54.372 54.840 0.225 0.000 0.807 386 L CB 1.590 43.754 42.059 0.175 0.000 1.209 386 L HN 0.670 nan 8.230 nan 0.000 0.423 387 T N 0.276 114.946 114.554 0.193 0.000 2.887 387 T HA 0.664 5.014 4.350 0.000 0.000 0.292 387 T C -0.867 173.919 174.700 0.144 0.000 1.087 387 T CA -0.872 61.327 62.100 0.166 0.000 1.009 387 T CB 2.608 71.543 68.868 0.111 0.000 1.203 387 T HN 0.613 nan 8.240 nan 0.000 0.518 388 Q N -0.163 119.713 119.800 0.127 0.000 2.403 388 Q HA 0.575 4.915 4.340 0.000 0.000 0.267 388 Q C -1.986 174.069 176.000 0.092 0.000 0.991 388 Q CA -0.884 54.983 55.803 0.108 0.000 0.906 388 Q CB 1.921 30.735 28.738 0.126 0.000 1.422 388 Q HN 1.182 nan 8.270 nan 0.000 0.400 389 A N 3.800 126.666 122.820 0.076 0.000 2.309 389 A HA 0.777 5.097 4.320 0.000 0.000 0.298 389 A C -1.187 176.453 177.584 0.093 0.000 1.165 389 A CA -0.339 51.741 52.037 0.072 0.000 0.821 389 A CB 0.473 19.504 19.000 0.051 0.000 1.102 389 A HN 0.617 nan 8.150 nan 0.000 0.500 390 L N 2.115 123.410 121.223 0.120 0.000 2.381 390 L HA 0.389 4.729 4.340 0.000 0.000 0.268 390 L C -0.401 176.568 176.870 0.164 0.000 0.997 390 L CA -0.791 54.161 54.840 0.185 0.000 0.818 390 L CB 2.069 44.297 42.059 0.282 0.000 1.310 390 L HN 0.600 nan 8.230 nan 0.000 0.416 391 N N 1.280 120.070 118.700 0.151 0.000 2.408 391 N HA 0.266 5.006 4.740 0.000 0.000 0.257 391 N C -0.141 175.319 175.510 -0.083 0.000 1.064 391 N CA -0.152 52.920 53.050 0.036 0.000 0.952 391 N CB 1.533 40.025 38.487 0.008 0.000 1.093 391 N HN 0.725 nan 8.380 nan 0.000 0.490 392 T N -1.208 113.264 114.554 -0.137 0.000 2.849 392 T HA 0.227 4.577 4.350 0.000 0.000 0.276 392 T C 1.332 175.847 174.700 -0.309 0.000 0.971 392 T CA -0.466 61.438 62.100 -0.326 0.000 0.949 392 T CB 1.288 70.076 68.868 -0.134 0.000 1.093 392 T HN 0.267 nan 8.240 nan 0.000 0.545 393 K N 0.085 120.292 120.400 -0.321 0.000 2.209 393 K HA -0.089 4.231 4.320 0.000 0.000 0.204 393 K C 1.438 177.963 176.600 -0.125 0.000 1.048 393 K CA 1.557 57.721 56.287 -0.205 0.000 0.940 393 K CB -0.593 31.810 32.500 -0.162 0.000 0.729 393 K HN 0.591 nan 8.250 nan 0.000 0.451 394 D N -0.520 119.817 120.400 -0.105 0.000 2.347 394 D HA 0.031 4.671 4.640 0.000 0.000 0.215 394 D C 0.831 177.096 176.300 -0.059 0.000 0.976 394 D CA 1.151 55.111 54.000 -0.067 0.000 0.884 394 D CB 0.175 40.945 40.800 -0.051 0.000 0.915 394 D HN 0.463 nan 8.370 nan 0.000 0.526 395 G N 0.506 109.262 108.800 -0.072 0.000 2.147 395 G HA2 -0.144 3.816 3.960 0.000 0.000 0.244 395 G HA3 -0.144 3.816 3.960 0.000 0.000 0.244 395 G C 0.314 175.191 174.900 -0.038 0.000 1.005 395 G CA 0.330 45.398 45.100 -0.055 0.000 0.713 395 G HN 0.645 nan 8.290 nan 0.000 0.515 396 A N -1.111 121.687 122.820 -0.036 0.000 2.350 396 A HA 0.905 5.225 4.320 0.000 0.000 0.318 396 A C 0.009 177.589 177.584 -0.006 0.000 1.132 396 A CA -0.306 51.720 52.037 -0.018 0.000 0.811 396 A CB 2.017 21.008 19.000 -0.015 0.000 1.313 396 A HN 1.113 nan 8.150 nan 0.000 0.454 397 V N 1.819 121.738 119.914 0.007 0.000 2.509 397 V HA 0.476 4.596 4.120 0.000 0.000 0.284 397 V C 0.122 176.238 176.094 0.036 0.000 1.047 397 V CA -0.081 62.235 62.300 0.026 0.000 0.952 397 V CB 1.223 33.060 31.823 0.024 0.000 0.988 397 V HN 0.900 nan 8.190 nan 0.000 0.469 398 M N 5.555 125.193 119.600 0.063 0.000 2.321 398 M HA 0.645 5.125 4.480 0.000 0.000 0.315 398 M C -1.699 174.644 176.300 0.071 0.000 1.052 398 M CA -0.454 54.886 55.300 0.067 0.000 0.936 398 M CB 1.861 34.518 32.600 0.095 0.000 1.639 398 M HN 0.419 nan 8.290 nan 0.000 0.433 399 V N 6.065 126.008 119.914 0.049 0.000 2.435 399 V HA 0.505 4.625 4.120 0.000 0.000 0.290 399 V C -0.254 175.855 176.094 0.026 0.000 1.030 399 V CA -0.497 61.830 62.300 0.046 0.000 0.881 399 V CB 1.850 33.694 31.823 0.036 0.000 0.983 399 V HN 0.954 nan 8.190 nan 0.000 0.445 400 M N 3.275 122.891 119.600 0.026 0.000 2.508 400 M HA 0.549 5.029 4.480 0.000 0.000 0.327 400 M C -0.257 175.999 176.300 -0.074 0.000 1.160 400 M CA -0.106 55.161 55.300 -0.054 0.000 0.980 400 M CB 2.118 34.685 32.600 -0.054 0.000 1.693 400 M HN 0.650 nan 8.290 nan 0.000 0.452 401 S N 1.667 117.236 115.700 -0.219 0.000 2.536 401 S HA 0.678 5.148 4.470 0.000 0.000 0.287 401 S C -1.925 172.473 174.600 -0.336 0.000 1.101 401 S CA -0.516 57.606 58.200 -0.130 0.000 0.950 401 S CB 0.871 64.050 63.200 -0.036 0.000 1.056 401 S HN 0.536 nan 8.310 nan 0.000 0.481 402 Y N 1.989 122.329 120.300 0.065 0.000 2.426 402 Y HA 0.512 5.062 4.550 0.000 0.000 0.325 402 Y C 0.920 176.866 175.900 0.077 0.000 0.989 402 Y CA -0.731 57.410 58.100 0.069 0.000 1.284 402 Y CB 1.853 40.350 38.460 0.061 0.000 1.104 402 Y HN 0.827 nan 8.280 nan 0.000 0.481 403 G N 1.476 110.377 108.800 0.168 0.000 4.250 403 G HA2 0.002 3.962 3.960 0.000 0.000 0.295 403 G HA3 0.002 3.962 3.960 0.000 0.000 0.295 403 G C 0.214 175.180 174.900 0.111 0.000 1.081 403 G CA -0.409 44.772 45.100 0.134 0.000 0.854 403 G HN 0.573 nan 8.290 nan 0.000 0.524 404 N N -0.852 117.924 118.700 0.127 0.000 2.187 404 N HA 0.191 4.931 4.740 0.000 0.000 0.212 404 N C -0.099 175.465 175.510 0.091 0.000 1.152 404 N CA -0.349 52.763 53.050 0.103 0.000 0.872 404 N CB 0.970 39.521 38.487 0.108 0.000 1.025 404 N HN 0.016 nan 8.380 nan 0.000 0.514 405 S N -0.590 115.166 115.700 0.093 0.000 2.566 405 S HA 0.290 4.760 4.470 0.000 0.000 0.273 405 S C -0.439 174.190 174.600 0.049 0.000 1.157 405 S CA -0.552 57.690 58.200 0.070 0.000 0.938 405 S CB 1.237 64.487 63.200 0.083 0.000 1.087 405 S HN 0.177 nan 8.310 nan 0.000 0.474 406 E N 1.448 121.663 120.200 0.025 0.000 2.479 406 E HA 0.107 4.457 4.350 0.000 0.000 0.193 406 E C -0.019 176.581 176.600 -0.000 0.000 1.049 406 E CA 0.172 56.573 56.400 0.002 0.000 0.870 406 E CB 0.376 30.069 29.700 -0.012 0.000 0.944 406 E HN 0.498 nan 8.360 nan 0.000 0.492 407 E N 0.215 120.423 120.200 0.012 0.000 2.849 407 E HA 0.038 4.388 4.350 0.000 0.000 0.257 407 E C 0.346 176.954 176.600 0.013 0.000 1.306 407 E CA -0.075 56.329 56.400 0.007 0.000 1.058 407 E CB 0.499 30.203 29.700 0.007 0.000 1.249 407 E HN -0.141 nan 8.360 nan 0.000 0.638 408 D N -0.816 119.588 120.400 0.007 0.000 2.224 408 D HA -0.025 4.615 4.640 0.000 0.000 0.205 408 D C 0.079 176.395 176.300 0.027 0.000 0.965 408 D CA 0.873 54.878 54.000 0.008 0.000 0.852 408 D CB 0.147 40.945 40.800 -0.003 0.000 0.947 408 D HN 0.076 nan 8.370 nan 0.000 0.494 409 S N 0.451 116.180 115.700 0.048 0.000 2.437 409 S HA 0.204 4.674 4.470 0.000 0.000 0.305 409 S C -0.410 174.301 174.600 0.185 0.000 1.109 409 S CA -0.928 57.342 58.200 0.116 0.000 1.099 409 S CB 0.683 63.928 63.200 0.074 0.000 1.004 409 S HN -0.146 nan 8.310 nan 0.000 0.475 410 Q N 2.992 122.935 119.800 0.240 0.000 2.340 410 Q HA 0.336 4.676 4.340 0.000 0.000 0.249 410 Q C 0.016 176.221 176.000 0.341 0.000 0.957 410 Q CA 0.194 56.150 55.803 0.254 0.000 0.882 410 Q CB 0.716 29.607 28.738 0.255 0.000 1.235 410 Q HN 0.710 nan 8.270 nan 0.000 0.439 411 E N 0.538 120.873 120.200 0.224 0.000 2.232 411 E HA 0.249 4.599 4.350 0.000 0.000 0.265 411 E C -0.478 176.133 176.600 0.018 0.000 1.001 411 E CA -0.573 55.891 56.400 0.107 0.000 0.870 411 E CB 0.945 30.674 29.700 0.048 0.000 1.175 411 E HN 0.479 nan 8.360 nan 0.000 0.407 412 H N -0.097 118.795 119.070 -0.297 0.000 2.745 412 H HA 0.134 4.690 4.556 0.000 0.000 0.373 412 H C 0.152 175.423 175.328 -0.096 0.000 1.226 412 H CA -0.156 55.651 56.048 -0.402 0.000 1.435 412 H CB 0.762 30.239 29.762 -0.475 0.000 1.461 412 H HN 0.442 nan 8.280 nan 0.000 0.616 413 T N -2.013 112.628 114.554 0.145 0.000 2.906 413 T HA 0.375 4.725 4.350 0.000 0.000 0.295 413 T C 0.967 175.816 174.700 0.248 0.000 1.075 413 T CA -0.623 61.578 62.100 0.169 0.000 1.005 413 T CB 1.679 70.636 68.868 0.149 0.000 1.136 413 T HN 0.637 nan 8.240 nan 0.000 0.498 414 G N 0.208 109.145 108.800 0.228 0.000 3.141 414 G HA2 0.256 4.216 3.960 0.000 0.000 0.218 414 G HA3 0.256 4.216 3.960 0.000 0.000 0.218 414 G C 0.537 175.556 174.900 0.199 0.000 1.170 414 G CA -0.119 45.142 45.100 0.268 0.000 0.769 414 G HN 0.878 nan 8.290 nan 0.000 0.546 415 S N 0.757 116.587 115.700 0.216 0.000 2.552 415 S HA 0.156 4.626 4.470 0.000 0.000 0.289 415 S C 0.981 175.732 174.600 0.252 0.000 1.304 415 S CA -0.483 57.822 58.200 0.175 0.000 1.063 415 S CB 0.339 63.633 63.200 0.158 0.000 0.848 415 S HN 0.625 nan 8.310 nan 0.000 0.499 416 Q N 4.481 124.373 119.800 0.153 0.000 2.474 416 Q HA 0.433 4.773 4.340 0.000 0.000 0.256 416 Q C -0.036 176.126 176.000 0.271 0.000 1.048 416 Q CA -0.350 55.575 55.803 0.205 0.000 0.922 416 Q CB 0.313 29.138 28.738 0.144 0.000 1.288 416 Q HN 0.655 nan 8.270 nan 0.000 0.484 417 L N -1.725 119.697 121.223 0.332 0.000 2.403 417 L HA 0.615 4.955 4.340 0.000 0.000 0.253 417 L C -0.695 176.238 176.870 0.105 0.000 1.045 417 L CA -1.315 53.648 54.840 0.206 0.000 0.845 417 L CB 1.868 44.039 42.059 0.188 0.000 1.447 417 L HN 0.889 nan 8.230 nan 0.000 0.411 418 R N 1.204 121.716 120.500 0.020 0.000 2.570 418 R HA 0.476 4.816 4.340 0.000 0.000 0.277 418 R C -1.072 175.112 176.300 -0.193 0.000 1.039 418 R CA 0.054 56.122 56.100 -0.053 0.000 1.065 418 R CB 0.541 30.823 30.300 -0.031 0.000 0.964 418 R HN 0.774 nan 8.270 nan 0.000 0.428 419 I N 2.938 123.372 120.570 -0.227 0.000 2.569 419 I HA 0.549 4.719 4.170 0.000 0.000 0.290 419 I C -1.545 174.474 176.117 -0.163 0.000 1.088 419 I CA -0.459 60.642 61.300 -0.332 0.000 1.047 419 I CB 1.954 39.613 38.000 -0.568 0.000 1.237 419 I HN 0.818 nan 8.210 nan 0.000 0.421 420 A N 5.660 128.401 122.820 -0.132 0.000 2.475 420 A HA 1.002 5.322 4.320 0.000 0.000 0.301 420 A C -1.332 176.229 177.584 -0.038 0.000 1.059 420 A CA -0.186 51.817 52.037 -0.057 0.000 0.710 420 A CB 1.817 20.798 19.000 -0.031 0.000 1.288 420 A HN 1.073 nan 8.150 nan 0.000 0.408 421 A N 0.236 123.061 122.820 0.009 0.000 2.593 421 A HA 0.843 5.163 4.320 0.000 0.000 0.290 421 A C -1.701 175.950 177.584 0.112 0.000 1.126 421 A CA -0.442 51.618 52.037 0.038 0.000 0.695 421 A CB 1.235 20.240 19.000 0.008 0.000 1.290 421 A HN 2.005 nan 8.150 nan 0.000 0.414 422 Y N -0.106 120.187 120.300 -0.011 0.000 2.513 422 Y HA 0.593 5.143 4.550 0.000 0.000 0.340 422 Y C 0.195 176.095 175.900 -0.000 0.000 1.055 422 Y CA 0.549 58.647 58.100 -0.003 0.000 1.020 422 Y CB 1.612 40.071 38.460 -0.000 0.000 1.301 422 Y HN 2.395 nan 8.280 nan 0.000 0.453 423 G N 4.054 112.296 108.800 -0.930 0.000 2.466 423 G HA2 -0.088 3.872 3.960 0.000 0.000 0.316 423 G HA3 -0.088 3.872 3.960 0.000 0.000 0.316 423 G C -3.179 171.555 174.900 -0.277 0.000 1.270 423 G CA -0.994 43.726 45.100 -0.634 0.000 0.982 423 G HN 0.565 nan 8.290 nan 0.000 0.506 424 P HA 0.292 nan 4.420 nan 0.000 0.263 424 P C 0.373 177.747 177.300 0.124 0.000 1.195 424 P CA 0.904 63.998 63.100 -0.010 0.000 0.762 424 P CB 0.000 31.741 31.700 0.068 0.000 0.799 425 H N 0.923 119.949 119.070 -0.074 0.000 3.415 425 H HA -0.227 4.329 4.556 0.000 0.000 0.213 425 H C 1.208 176.511 175.328 -0.041 0.000 1.091 425 H CA 0.767 56.787 56.048 -0.047 0.000 1.182 425 H CB -1.601 28.140 29.762 -0.034 0.000 1.160 425 H HN 0.568 nan 8.280 nan 0.000 0.319 426 A N 0.955 123.783 122.820 0.013 0.000 2.125 426 A HA 0.160 4.480 4.320 0.000 0.000 0.219 426 A C 2.497 180.081 177.584 0.001 0.000 1.156 426 A CA 1.558 53.593 52.037 -0.002 0.000 0.671 426 A CB -0.452 18.521 19.000 -0.044 0.000 0.794 426 A HN 0.560 nan 8.150 nan 0.000 0.459 427 A N 0.406 123.218 122.820 -0.014 0.000 2.070 427 A HA -0.149 4.171 4.320 0.000 0.000 0.220 427 A C 1.590 179.184 177.584 0.017 0.000 1.159 427 A CA 1.340 53.372 52.037 -0.009 0.000 0.656 427 A CB -0.510 18.471 19.000 -0.032 0.000 0.800 427 A HN 0.552 nan 8.150 nan 0.000 0.453 428 N N -0.251 118.472 118.700 0.038 0.000 2.571 428 N HA -0.006 4.734 4.740 0.000 0.000 0.189 428 N C 0.930 176.481 175.510 0.068 0.000 1.154 428 N CA 0.657 53.745 53.050 0.064 0.000 0.907 428 N CB 0.431 38.975 38.487 0.096 0.000 0.977 428 N HN 0.314 nan 8.380 nan 0.000 0.449 429 V N 0.111 120.052 119.914 0.046 0.000 3.661 429 V HA 0.094 4.214 4.120 0.000 0.000 0.271 429 V C 0.694 176.807 176.094 0.031 0.000 1.315 429 V CA 0.194 62.516 62.300 0.036 0.000 1.072 429 V CB 0.740 32.564 31.823 0.003 0.000 0.830 429 V HN -0.116 nan 8.190 nan 0.000 0.443 430 V N 1.187 121.120 119.914 0.032 0.000 2.686 430 V HA 0.681 4.801 4.120 0.000 0.000 0.295 430 V C 1.004 177.123 176.094 0.042 0.000 1.055 430 V CA 0.797 63.115 62.300 0.030 0.000 1.050 430 V CB 0.259 32.094 31.823 0.021 0.000 0.984 430 V HN 0.622 nan 8.190 nan 0.000 0.482 431 G N 3.282 112.107 108.800 0.042 0.000 2.632 431 G HA2 -0.123 3.837 3.960 0.000 0.000 0.224 431 G HA3 -0.123 3.837 3.960 0.000 0.000 0.224 431 G C -0.863 174.078 174.900 0.069 0.000 1.341 431 G CA -0.031 45.099 45.100 0.049 0.000 0.880 431 G HN 1.121 nan 8.290 nan 0.000 0.566 432 L N 1.544 122.812 121.223 0.075 0.000 2.292 432 L HA 0.768 5.108 4.340 0.000 0.000 0.284 432 L C 1.069 178.009 176.870 0.117 0.000 1.065 432 L CA 1.136 56.036 54.840 0.100 0.000 0.806 432 L CB 1.270 43.381 42.059 0.086 0.000 1.175 432 L HN 1.587 nan 8.230 nan 0.000 0.431 433 T N 0.216 114.869 114.554 0.164 0.000 2.696 433 T HA 0.573 4.923 4.350 0.000 0.000 0.291 433 T C -1.047 173.767 174.700 0.190 0.000 1.095 433 T CA -0.837 61.367 62.100 0.173 0.000 1.026 433 T CB 1.344 70.329 68.868 0.196 0.000 1.390 433 T HN 0.570 nan 8.240 nan 0.000 0.513 434 D N -1.167 119.323 120.400 0.150 0.000 2.299 434 D HA 0.329 4.969 4.640 0.000 0.000 0.243 434 D C 1.105 177.407 176.300 0.002 0.000 0.982 434 D CA -0.658 53.368 54.000 0.043 0.000 0.924 434 D CB 2.193 43.008 40.800 0.025 0.000 1.238 434 D HN 0.672 nan 8.370 nan 0.000 0.484 435 Q N 0.112 119.745 119.800 -0.278 0.000 2.226 435 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 435 Q C 1.399 177.455 176.000 0.093 0.000 0.975 435 Q CA 1.933 57.565 55.803 -0.285 0.000 0.866 435 Q CB 0.021 28.523 28.738 -0.393 0.000 0.915 435 Q HN 0.711 nan 8.270 nan 0.000 0.440 436 T N -2.455 112.139 114.554 0.066 0.000 2.995 436 T HA -0.080 4.270 4.350 0.000 0.000 0.269 436 T C 1.202 176.126 174.700 0.373 0.000 1.091 436 T CA 0.985 63.194 62.100 0.182 0.000 1.128 436 T CB -0.094 68.844 68.868 0.116 0.000 0.891 436 T HN 0.218 nan 8.240 nan 0.000 0.492 437 D N 0.986 121.565 120.400 0.297 0.000 2.178 437 D HA -0.023 4.617 4.640 0.000 0.000 0.202 437 D C 1.962 178.468 176.300 0.343 0.000 0.974 437 D CA 0.594 54.793 54.000 0.332 0.000 0.841 437 D CB -0.137 40.797 40.800 0.223 0.000 0.953 437 D HN 0.267 nan 8.370 nan 0.000 0.478 438 L N 0.644 122.064 121.223 0.329 0.000 2.042 438 L HA -0.166 4.174 4.340 0.000 0.000 0.210 438 L C 2.106 179.124 176.870 0.246 0.000 1.076 438 L CA 1.359 56.369 54.840 0.283 0.000 0.749 438 L CB -0.942 41.319 42.059 0.336 0.000 0.893 438 L HN -0.052 nan 8.230 nan 0.000 0.432 439 F N -0.764 119.266 119.950 0.134 0.000 2.095 439 F HA -0.321 4.206 4.527 0.000 0.000 0.298 439 F C 2.130 177.828 175.800 -0.170 0.000 1.104 439 F CA 1.899 59.867 58.000 -0.053 0.000 1.232 439 F CB -0.665 38.200 39.000 -0.225 0.000 0.987 439 F HN 0.165 nan 8.300 nan 0.000 0.475 440 Y N 0.148 120.493 120.300 0.075 0.000 2.293 440 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 440 Y C 2.689 178.532 175.900 -0.096 0.000 1.137 440 Y CA 1.775 59.843 58.100 -0.054 0.000 1.202 440 Y CB -1.256 37.270 38.460 0.110 0.000 0.990 440 Y HN 0.027 nan 8.280 nan 0.000 0.537 441 T N -0.088 114.523 114.554 0.094 0.000 2.777 441 T HA -0.170 4.180 4.350 0.000 0.000 0.266 441 T C 1.903 176.567 174.700 -0.061 0.000 1.040 441 T CA 1.498 63.630 62.100 0.053 0.000 1.141 441 T CB -0.251 68.677 68.868 0.099 0.000 0.868 441 T HN 0.294 nan 8.240 nan 0.000 0.444 442 M N 0.599 120.135 119.600 -0.105 0.000 2.200 442 M HA 0.009 4.489 4.480 0.000 0.000 0.265 442 M C 2.419 178.569 176.300 -0.251 0.000 1.066 442 M CA 1.260 56.478 55.300 -0.137 0.000 1.127 442 M CB -0.317 32.244 32.600 -0.065 0.000 1.379 442 M HN 0.093 nan 8.290 nan 0.000 0.420 443 K N 0.943 121.099 120.400 -0.406 0.000 2.057 443 K HA -0.125 4.195 4.320 0.000 0.000 0.207 443 K C 1.904 178.354 176.600 -0.249 0.000 1.049 443 K CA 1.543 57.575 56.287 -0.426 0.000 0.931 443 K CB -0.017 32.070 32.500 -0.687 0.000 0.714 443 K HN 0.267 nan 8.250 nan 0.000 0.440 444 A N 0.820 123.522 122.820 -0.197 0.000 1.930 444 A HA 0.060 4.380 4.320 0.000 0.000 0.215 444 A C 2.265 179.654 177.584 -0.324 0.000 1.176 444 A CA 1.337 53.281 52.037 -0.155 0.000 0.632 444 A CB -0.523 18.450 19.000 -0.045 0.000 0.819 444 A HN 0.451 nan 8.150 nan 0.000 0.445 445 A N -0.626 121.898 122.820 -0.492 0.000 1.902 445 A HA -0.013 4.307 4.320 0.000 0.000 0.217 445 A C 1.837 179.190 177.584 -0.385 0.000 1.181 445 A CA 1.627 53.182 52.037 -0.803 0.000 0.623 445 A CB -0.415 18.277 19.000 -0.513 0.000 0.818 445 A HN 0.387 nan 8.150 nan 0.000 0.443 446 L N -0.962 120.119 121.223 -0.238 0.000 2.554 446 L HA 0.207 4.547 4.340 0.000 0.000 0.226 446 L C 1.817 178.619 176.870 -0.114 0.000 1.137 446 L CA 1.082 55.838 54.840 -0.141 0.000 0.863 446 L CB -0.919 41.073 42.059 -0.111 0.000 0.985 446 L HN 0.656 nan 8.230 nan 0.000 0.451 447 G N -0.644 108.077 108.800 -0.133 0.000 2.187 447 G HA2 -0.336 3.624 3.960 0.000 0.000 0.261 447 G HA3 -0.336 3.624 3.960 0.000 0.000 0.261 447 G C 1.031 175.890 174.900 -0.068 0.000 1.000 447 G CA 0.564 45.615 45.100 -0.081 0.000 0.718 447 G HN 0.304 nan 8.290 nan 0.000 0.519 448 L N -0.052 121.112 121.223 -0.098 0.000 2.549 448 L HA 0.123 4.463 4.340 0.000 0.000 0.230 448 L C 2.054 178.883 176.870 -0.069 0.000 1.162 448 L CA 0.913 55.699 54.840 -0.091 0.000 0.834 448 L CB -0.433 41.540 42.059 -0.143 0.000 0.947 448 L HN 0.262 nan 8.230 nan 0.000 0.452 449 K N 0.000 120.365 120.400 -0.058 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 449 K CB 0.000 32.501 32.500 0.002 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543