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 3kvc_1_B DATA FIRST_RESID 3 DATA SEQUENCE SQVEHPAGGY KKLFETVEEL SSPLTAHVTG RIPLWLTGSL LRCGPGLFEV DATA SEQUENCE GSEPFYHLFD GQALLHKFDF KEGHVTYHRR FIRTDAYVRA MTEKRIVITE DATA SEQUENCE FGTCAXXXXX XXXXXXXXXX XXXXEVTDNA LVNIYPVGED YYACTETNFI DATA SEQUENCE TKVNPETLET IKQVDLCNYV SVNGATAHPH IENDGTVYNI GNCFGXXXSI DATA SEQUENCE AYNIVKIPPL QADKEDPISK SEIVVQFPCS DRFKPSYVHS FGLTPNYIVF DATA SEQUENCE VETPVKINXX XXXXXXXXXX ANYMDCFESN ETMGVWLHIA DKKRKKYINN DATA SEQUENCE KYRTSPFNLF HHINTYEDHE FLIVDLCCWK GFEFVYNYLY LANLRENWEE DATA SEQUENCE VKKNARKAPQ PEVRRYVLPL NIDKADTGKN LVTLPNTTAT AILCSDETIW DATA SEQUENCE LEPEVLFSGP RQAFEFPQIN YQKYGGKPYT YAYGLGLNHF VPDRLCKLNV DATA SEQUENCE KTKETWVWQE PDSYPSEPIF VSHPDALEED DGVVLSVVVS PGAGQKPAYL DATA SEQUENCE LILNAKDLSE VARAEVEINI PVTFHGLFKK S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.624 174.600 0.040 0.000 1.055 3 S CA 0.000 58.212 58.200 0.019 0.000 1.107 3 S CB 0.000 63.209 63.200 0.015 0.000 0.593 4 Q N 1.203 121.039 119.800 0.060 0.000 2.297 4 Q HA 0.520 4.860 4.340 0.000 0.000 0.267 4 Q C -0.887 175.156 176.000 0.072 0.000 1.006 4 Q CA -0.161 55.704 55.803 0.104 0.000 0.896 4 Q CB 0.612 29.429 28.738 0.133 0.000 1.186 4 Q HN 0.570 nan 8.270 nan 0.000 0.392 5 V N 5.299 125.251 119.914 0.064 0.000 2.530 5 V HA 0.229 4.349 4.120 0.000 0.000 0.282 5 V C 0.109 176.102 176.094 -0.168 0.000 1.048 5 V CA -0.302 61.954 62.300 -0.073 0.000 0.997 5 V CB 1.090 32.859 31.823 -0.091 0.000 0.987 5 V HN 0.790 nan 8.190 nan 0.000 0.477 6 E N 3.574 123.563 120.200 -0.352 0.000 2.207 6 E HA 0.472 4.822 4.350 0.000 0.000 0.270 6 E C -0.731 175.206 176.600 -1.105 0.000 0.927 6 E CA -0.665 55.466 56.400 -0.447 0.000 0.799 6 E CB 1.733 31.416 29.700 -0.027 0.000 1.172 6 E HN 0.645 nan 8.360 nan 0.000 0.404 7 H N 1.555 119.877 119.070 -1.246 0.000 2.471 7 H HA 0.165 4.721 4.556 0.000 0.000 0.234 7 H C -1.783 173.366 175.328 -0.299 0.000 1.388 7 H CA -1.536 54.087 56.048 -0.708 0.000 1.198 7 H CB 0.602 29.987 29.762 -0.628 0.000 1.714 7 H HN 0.279 nan 8.280 nan 0.000 0.536 8 P HA -0.158 nan 4.420 nan 0.000 0.216 8 P C 1.602 178.969 177.300 0.112 0.000 1.150 8 P CA 1.270 64.453 63.100 0.138 0.000 0.837 8 P CB 0.320 32.077 31.700 0.096 0.000 0.786 9 A N -0.064 122.794 122.820 0.063 0.000 1.978 9 A HA 0.093 4.413 4.320 0.000 0.000 0.220 9 A C 1.909 179.480 177.584 -0.023 0.000 1.170 9 A CA 2.017 54.074 52.037 0.033 0.000 0.636 9 A CB -1.692 17.331 19.000 0.037 0.000 0.810 9 A HN 0.341 nan 8.150 nan 0.000 0.448 10 G N -2.748 106.016 108.800 -0.060 0.000 2.137 10 G HA2 -0.086 3.874 3.960 0.000 0.000 0.237 10 G HA3 -0.086 3.874 3.960 0.000 0.000 0.237 10 G C 1.154 175.656 174.900 -0.663 0.000 1.002 10 G CA 0.726 45.552 45.100 -0.457 0.000 0.702 10 G HN 1.345 nan 8.290 nan 0.000 0.515 11 G N 0.194 108.801 108.800 -0.323 0.000 2.470 11 G HA2 -0.008 3.952 3.960 0.000 0.000 0.220 11 G HA3 -0.008 3.952 3.960 0.000 0.000 0.220 11 G C 1.393 175.977 174.900 -0.527 0.000 1.121 11 G CA 1.637 46.608 45.100 -0.216 0.000 0.766 11 G HN 1.139 nan 8.290 nan 0.000 0.553 12 Y N 0.495 120.296 120.300 -0.833 0.000 2.403 12 Y HA 0.110 4.660 4.550 0.000 0.000 0.291 12 Y C 2.395 177.991 175.900 -0.506 0.000 1.143 12 Y CA 0.811 58.296 58.100 -1.026 0.000 1.257 12 Y CB -0.403 37.504 38.460 -0.922 0.000 0.984 12 Y HN 0.090 nan 8.280 nan 0.000 0.550 13 K N 0.734 120.846 120.400 -0.480 0.000 2.152 13 K HA -0.144 4.176 4.320 0.000 0.000 0.206 13 K C 1.860 178.329 176.600 -0.218 0.000 1.048 13 K CA 1.339 57.518 56.287 -0.181 0.000 0.933 13 K CB -0.106 32.266 32.500 -0.213 0.000 0.721 13 K HN 0.223 nan 8.250 nan 0.000 0.447 14 K N 0.937 121.171 120.400 -0.276 0.000 2.280 14 K HA -0.074 4.247 4.320 0.000 0.000 0.202 14 K C 1.909 178.317 176.600 -0.320 0.000 1.047 14 K CA 0.824 56.976 56.287 -0.224 0.000 0.942 14 K CB -0.152 32.258 32.500 -0.150 0.000 0.739 14 K HN 0.236 nan 8.250 nan 0.000 0.457 15 L N -0.320 120.551 121.223 -0.586 0.000 2.191 15 L HA -0.123 4.217 4.340 0.000 0.000 0.212 15 L C 0.820 177.185 176.870 -0.842 0.000 1.103 15 L CA 0.989 55.337 54.840 -0.820 0.000 0.769 15 L CB -0.247 41.066 42.059 -1.244 0.000 0.908 15 L HN 0.017 nan 8.230 nan 0.000 0.438 16 F N -0.781 118.977 119.950 -0.321 0.000 2.855 16 F HA 0.330 4.858 4.527 0.000 0.000 0.317 16 F C 0.567 175.737 175.800 -1.049 0.000 1.169 16 F CA -0.810 56.703 58.000 -0.810 0.000 1.299 16 F CB -0.115 38.554 39.000 -0.550 0.000 0.962 16 F HN -0.052 nan 8.300 nan 0.000 0.506 17 E N 0.442 120.405 120.200 -0.395 0.000 2.199 17 E HA 0.334 4.684 4.350 0.000 0.000 0.269 17 E C -0.407 176.365 176.600 0.287 0.000 0.899 17 E CA -0.515 55.834 56.400 -0.085 0.000 0.772 17 E CB 1.433 31.112 29.700 -0.035 0.000 1.155 17 E HN 0.002 nan 8.360 nan 0.000 0.408 18 T N 2.475 117.294 114.554 0.442 0.000 2.934 18 T HA 0.175 4.525 4.350 0.000 0.000 0.306 18 T C 0.038 174.921 174.700 0.305 0.000 1.042 18 T CA 0.051 62.437 62.100 0.476 0.000 1.145 18 T CB 0.356 69.436 68.868 0.353 0.000 0.982 18 T HN 0.378 nan 8.240 nan 0.000 0.544 19 V N 0.824 120.924 119.914 0.311 0.000 3.113 19 V HA 0.687 4.808 4.120 0.000 0.000 0.316 19 V C -0.400 175.863 176.094 0.282 0.000 1.125 19 V CA -1.255 61.184 62.300 0.230 0.000 1.026 19 V CB 1.984 33.910 31.823 0.173 0.000 1.080 19 V HN 0.815 nan 8.190 nan 0.000 0.444 20 E N 1.411 121.735 120.200 0.208 0.000 2.266 20 E HA 0.339 4.689 4.350 0.000 0.000 0.277 20 E C -0.355 176.340 176.600 0.158 0.000 1.018 20 E CA -0.531 56.008 56.400 0.232 0.000 0.840 20 E CB 1.596 31.382 29.700 0.143 0.000 1.082 20 E HN 0.900 nan 8.360 nan 0.000 0.395 21 E N 3.120 123.439 120.200 0.198 0.000 2.416 21 E HA 0.163 4.513 4.350 0.000 0.000 0.254 21 E C -0.632 175.961 176.600 -0.012 0.000 1.241 21 E CA -0.309 56.070 56.400 -0.034 0.000 0.969 21 E CB 0.631 30.322 29.700 -0.015 0.000 0.999 21 E HN 0.311 nan 8.360 nan 0.000 0.481 22 L N 1.267 122.450 121.223 -0.067 0.000 2.334 22 L HA 0.166 4.506 4.340 0.000 0.000 0.273 22 L C 1.280 178.214 176.870 0.106 0.000 1.013 22 L CA -0.600 54.255 54.840 0.025 0.000 0.816 22 L CB 1.907 43.992 42.059 0.042 0.000 1.278 22 L HN 0.820 nan 8.230 nan 0.000 0.431 23 S N -0.338 115.398 115.700 0.061 0.000 2.414 23 S HA 0.027 4.497 4.470 0.000 0.000 0.227 23 S C 0.636 175.225 174.600 -0.017 0.000 1.022 23 S CA 0.400 58.625 58.200 0.041 0.000 0.958 23 S CB -0.061 63.142 63.200 0.004 0.000 0.797 23 S HN 0.741 nan 8.310 nan 0.000 0.493 24 S N -0.073 115.543 115.700 -0.140 0.000 2.615 24 S HA 0.647 5.118 4.470 0.000 0.000 0.269 24 S C -3.562 170.717 174.600 -0.535 0.000 1.161 24 S CA -1.589 56.338 58.200 -0.455 0.000 0.817 24 S CB 0.670 63.713 63.200 -0.262 0.000 1.131 24 S HN 0.002 nan 8.310 nan 0.000 0.467 25 P HA 0.288 nan 4.420 nan 0.000 0.265 25 P C -0.853 176.336 177.300 -0.185 0.000 1.193 25 P CA -0.094 62.770 63.100 -0.393 0.000 0.765 25 P CB 0.183 31.688 31.700 -0.325 0.000 0.823 26 L N 2.308 123.474 121.223 -0.096 0.000 2.357 26 L HA 0.283 4.624 4.340 0.000 0.000 0.273 26 L C 0.760 177.633 176.870 0.004 0.000 1.080 26 L CA -0.364 54.467 54.840 -0.016 0.000 0.803 26 L CB 0.704 42.800 42.059 0.062 0.000 1.174 26 L HN 0.271 nan 8.230 nan 0.000 0.443 27 T N 2.338 116.900 114.554 0.012 0.000 2.794 27 T HA 0.412 4.762 4.350 0.000 0.000 0.296 27 T C 0.239 174.983 174.700 0.073 0.000 0.949 27 T CA -0.480 61.638 62.100 0.030 0.000 1.101 27 T CB 1.134 70.014 68.868 0.020 0.000 0.905 27 T HN 0.656 nan 8.240 nan 0.000 0.516 28 A N 2.965 125.838 122.820 0.088 0.000 2.316 28 A HA 0.338 4.658 4.320 0.000 0.000 0.284 28 A C 0.176 177.828 177.584 0.113 0.000 1.115 28 A CA -0.642 51.466 52.037 0.118 0.000 0.812 28 A CB 0.183 19.270 19.000 0.145 0.000 1.064 28 A HN 0.955 nan 8.150 nan 0.000 0.489 29 H N 2.773 121.866 119.070 0.038 0.000 2.864 29 H HA 0.307 4.863 4.556 0.000 0.000 0.281 29 H C -0.794 174.533 175.328 -0.001 0.000 1.093 29 H CA -0.013 56.046 56.048 0.018 0.000 1.453 29 H CB 0.446 30.213 29.762 0.008 0.000 1.462 29 H HN 0.308 nan 8.280 nan 0.000 0.480 30 V N 6.280 125.919 119.914 -0.458 0.000 2.530 30 V HA 0.081 4.202 4.120 0.000 0.000 0.282 30 V C 0.920 176.711 176.094 -0.505 0.000 1.048 30 V CA -0.045 62.031 62.300 -0.374 0.000 0.997 30 V CB 1.265 32.940 31.823 -0.248 0.000 0.987 30 V HN 0.919 nan 8.190 nan 0.000 0.477 31 T N 1.980 116.358 114.554 -0.294 0.000 2.942 31 T HA 0.808 5.159 4.350 0.000 0.000 0.289 31 T C 0.482 175.093 174.700 -0.149 0.000 1.044 31 T CA 0.226 62.210 62.100 -0.194 0.000 1.023 31 T CB 1.674 70.474 68.868 -0.114 0.000 1.123 31 T HN 1.693 nan 8.240 nan 0.000 0.512 32 G N 1.701 110.434 108.800 -0.112 0.000 2.564 32 G HA2 -0.191 3.769 3.960 0.000 0.000 0.273 32 G HA3 -0.191 3.769 3.960 0.000 0.000 0.273 32 G C -0.684 174.146 174.900 -0.116 0.000 1.242 32 G CA 0.001 45.042 45.100 -0.099 0.000 0.951 32 G HN 1.058 nan 8.290 nan 0.000 0.564 33 R N -0.445 119.984 120.500 -0.117 0.000 2.435 33 R HA 0.457 4.797 4.340 0.000 0.000 0.308 33 R C -0.054 176.145 176.300 -0.167 0.000 0.975 33 R CA -1.046 54.974 56.100 -0.134 0.000 0.867 33 R CB 1.427 31.664 30.300 -0.106 0.000 1.171 33 R HN 0.398 nan 8.270 nan 0.000 0.470 34 I N 4.151 124.612 120.570 -0.181 0.000 2.668 34 I HA 0.068 4.238 4.170 0.000 0.000 0.285 34 I C -1.797 174.143 176.117 -0.295 0.000 1.168 34 I CA -2.245 58.931 61.300 -0.206 0.000 1.424 34 I CB -0.128 37.804 38.000 -0.113 0.000 1.377 34 I HN 0.247 nan 8.210 nan 0.000 0.560 35 P HA 0.077 nan 4.420 nan 0.000 0.265 35 P C 0.989 177.923 177.300 -0.610 0.000 1.193 35 P CA -0.040 62.658 63.100 -0.670 0.000 0.765 35 P CB 0.619 31.515 31.700 -1.341 0.000 0.823 36 L N 2.302 123.306 121.223 -0.365 0.000 2.376 36 L HA -0.049 4.291 4.340 0.000 0.000 0.219 36 L C 1.802 178.605 176.870 -0.113 0.000 1.133 36 L CA 0.758 55.495 54.840 -0.172 0.000 0.816 36 L CB -0.546 41.488 42.059 -0.041 0.000 0.933 36 L HN 0.626 nan 8.230 nan 0.000 0.449 37 W N -0.999 120.227 121.300 -0.125 0.000 3.256 37 W HA 0.187 4.847 4.660 0.000 0.000 0.269 37 W C 0.215 176.651 176.519 -0.138 0.000 1.310 37 W CA -0.525 56.725 57.345 -0.159 0.000 1.673 37 W CB -0.224 29.047 29.460 -0.315 0.000 1.115 37 W HN -0.004 nan 8.180 nan 0.000 0.686 38 L N 3.271 124.220 121.223 -0.457 0.000 2.268 38 L HA 0.419 4.759 4.340 0.000 0.000 0.289 38 L C -0.720 176.130 176.870 -0.033 0.000 1.064 38 L CA 0.640 55.231 54.840 -0.415 0.000 0.824 38 L CB 1.043 42.562 42.059 -0.901 0.000 1.202 38 L HN -0.159 nan 8.230 nan 0.000 0.433 39 T N 4.100 118.767 114.554 0.188 0.000 2.949 39 T HA 0.841 5.191 4.350 0.000 0.000 0.300 39 T C -0.067 174.788 174.700 0.259 0.000 0.988 39 T CA -0.215 62.016 62.100 0.219 0.000 0.993 39 T CB 1.331 70.283 68.868 0.140 0.000 0.984 39 T HN 0.963 nan 8.240 nan 0.000 0.442 40 G N 1.772 110.707 108.800 0.224 0.000 2.339 40 G HA2 0.414 4.374 3.960 0.000 0.000 0.275 40 G HA3 0.414 4.374 3.960 0.000 0.000 0.275 40 G C -1.616 173.277 174.900 -0.011 0.000 1.323 40 G CA -0.838 44.216 45.100 -0.077 0.000 0.927 40 G HN 0.660 nan 8.290 nan 0.000 0.486 41 S N -0.422 115.053 115.700 -0.375 0.000 2.561 41 S HA 0.599 5.069 4.470 0.000 0.000 0.303 41 S C -0.838 173.709 174.600 -0.088 0.000 1.110 41 S CA -0.468 57.674 58.200 -0.097 0.000 1.034 41 S CB 1.654 64.763 63.200 -0.151 0.000 1.010 41 S HN 1.074 nan 8.310 nan 0.000 0.482 42 L N 4.836 126.278 121.223 0.365 0.000 2.260 42 L HA 0.571 4.911 4.340 0.000 0.000 0.289 42 L C -1.381 175.647 176.870 0.263 0.000 1.057 42 L CA -0.084 55.010 54.840 0.424 0.000 0.811 42 L CB 0.049 42.470 42.059 0.603 0.000 1.184 42 L HN 0.600 nan 8.230 nan 0.000 0.429 43 L N 6.523 127.843 121.223 0.162 0.000 2.313 43 L HA 0.660 5.000 4.340 0.000 0.000 0.283 43 L C -0.106 176.855 176.870 0.152 0.000 1.013 43 L CA -0.547 54.356 54.840 0.105 0.000 0.816 43 L CB 1.402 43.458 42.059 -0.004 0.000 1.236 43 L HN 0.631 nan 8.230 nan 0.000 0.419 44 R N 1.896 122.498 120.500 0.170 0.000 2.771 44 R HA 0.696 5.036 4.340 0.000 0.000 0.274 44 R C -1.587 174.831 176.300 0.196 0.000 0.987 44 R CA -0.679 55.526 56.100 0.174 0.000 0.908 44 R CB 2.379 32.755 30.300 0.127 0.000 1.213 44 R HN 0.534 nan 8.270 nan 0.000 0.468 45 C N 0.662 120.071 119.300 0.182 0.000 2.493 45 C HA 0.957 5.417 4.460 0.000 0.000 0.326 45 C C 0.356 175.420 174.990 0.123 0.000 1.200 45 C CA -0.406 58.712 59.018 0.168 0.000 1.739 45 C CB 1.398 29.241 27.740 0.171 0.000 2.300 45 C HN 0.997 nan 8.230 nan 0.000 0.500 46 G N 2.093 110.940 108.800 0.078 0.000 2.559 46 G HA2 0.698 4.658 3.960 0.000 0.000 0.291 46 G HA3 0.698 4.658 3.960 0.000 0.000 0.291 46 G C -3.404 171.482 174.900 -0.024 0.000 1.424 46 G CA -0.713 44.334 45.100 -0.087 0.000 0.786 46 G HN 0.436 nan 8.290 nan 0.000 0.485 47 P HA 0.279 nan 4.420 nan 0.000 0.271 47 P C 0.452 177.602 177.300 -0.250 0.000 1.216 47 P CA 0.345 63.353 63.100 -0.153 0.000 0.776 47 P CB 1.789 33.410 31.700 -0.131 0.000 0.881 48 G N 1.797 110.437 108.800 -0.267 0.000 2.989 48 G HA2 0.220 4.180 3.960 0.000 0.000 0.221 48 G HA3 0.220 4.180 3.960 0.000 0.000 0.221 48 G C -0.573 174.388 174.900 0.102 0.000 1.050 48 G CA 0.175 45.236 45.100 -0.064 0.000 0.913 48 G HN 0.462 nan 8.290 nan 0.000 0.587 49 L N 0.416 121.591 121.223 -0.080 0.000 2.372 49 L HA 0.704 5.044 4.340 0.000 0.000 0.273 49 L C -0.726 176.106 176.870 -0.063 0.000 0.989 49 L CA -0.985 53.868 54.840 0.022 0.000 0.841 49 L CB 1.187 43.257 42.059 0.019 0.000 1.225 49 L HN 0.012 nan 8.230 nan 0.000 0.414 50 F N 3.012 123.146 119.950 0.305 0.000 2.678 50 F HA 0.375 4.902 4.527 0.000 0.000 0.305 50 F C 0.533 176.544 175.800 0.352 0.000 1.090 50 F CA -0.320 57.903 58.000 0.371 0.000 1.272 50 F CB 0.359 39.501 39.000 0.236 0.000 1.060 50 F HN 0.501 nan 8.300 nan 0.000 0.576 51 E N -0.413 119.992 120.200 0.341 0.000 2.407 51 E HA 0.396 4.746 4.350 0.000 0.000 0.279 51 E C -1.520 175.050 176.600 -0.052 0.000 1.012 51 E CA -0.792 55.614 56.400 0.011 0.000 0.800 51 E CB 2.168 31.872 29.700 0.005 0.000 1.276 51 E HN -0.194 nan 8.360 nan 0.000 0.452 52 V N 2.189 121.971 119.914 -0.219 0.000 2.275 52 V HA 0.535 4.656 4.120 0.000 0.000 0.272 52 V C 1.141 177.159 176.094 -0.128 0.000 1.028 52 V CA 0.490 62.697 62.300 -0.154 0.000 0.810 52 V CB -0.115 31.593 31.823 -0.191 0.000 1.043 52 V HN 1.079 nan 8.190 nan 0.000 0.453 53 G N 5.287 114.039 108.800 -0.080 0.000 2.574 53 G HA2 -0.347 3.613 3.960 0.000 0.000 0.301 53 G HA3 -0.347 3.613 3.960 0.000 0.000 0.301 53 G C 1.089 175.954 174.900 -0.059 0.000 1.166 53 G CA 0.881 45.944 45.100 -0.061 0.000 0.971 53 G HN 1.413 nan 8.290 nan 0.000 0.542 54 S N 0.692 116.354 115.700 -0.064 0.000 2.556 54 S HA 0.410 4.880 4.470 0.000 0.000 0.216 54 S C 0.439 174.987 174.600 -0.086 0.000 0.970 54 S CA 0.925 59.091 58.200 -0.057 0.000 0.912 54 S CB 0.388 63.565 63.200 -0.039 0.000 0.790 54 S HN 0.662 nan 8.310 nan 0.000 0.504 55 E N 3.769 123.889 120.200 -0.134 0.000 2.081 55 E HA 0.343 4.693 4.350 0.000 0.000 0.276 55 E C -2.678 173.733 176.600 -0.315 0.000 0.950 55 E CA -2.366 53.919 56.400 -0.193 0.000 0.776 55 E CB 1.241 30.822 29.700 -0.198 0.000 1.094 55 E HN 0.362 nan 8.360 nan 0.000 0.402 56 P HA 0.183 nan 4.420 nan 0.000 0.282 56 P C -0.833 176.107 177.300 -0.599 0.000 1.249 56 P CA -0.459 62.401 63.100 -0.402 0.000 0.806 56 P CB 0.682 32.147 31.700 -0.392 0.000 0.984 57 F N 1.044 120.891 119.950 -0.171 0.000 2.399 57 F HA 0.205 4.732 4.527 0.000 0.000 0.342 57 F C 1.546 177.256 175.800 -0.150 0.000 1.106 57 F CA 0.249 58.191 58.000 -0.096 0.000 1.196 57 F CB 0.292 39.353 39.000 0.101 0.000 1.163 57 F HN 0.316 nan 8.300 nan 0.000 0.547 58 Y N -0.801 119.745 120.300 0.409 0.000 2.479 58 Y HA 0.047 4.597 4.550 0.000 0.000 0.283 58 Y C 1.108 177.205 175.900 0.328 0.000 1.109 58 Y CA 0.561 58.867 58.100 0.344 0.000 1.239 58 Y CB -0.127 38.557 38.460 0.374 0.000 1.108 58 Y HN 0.429 nan 8.280 nan 0.000 0.548 59 H N 0.174 119.433 119.070 0.314 0.000 2.499 59 H HA 0.129 4.685 4.556 0.000 0.000 0.340 59 H C 0.829 176.094 175.328 -0.104 0.000 1.148 59 H CA -0.543 55.481 56.048 -0.039 0.000 1.215 59 H CB 2.170 31.863 29.762 -0.114 0.000 1.529 59 H HN 0.193 nan 8.280 nan 0.000 0.510 60 L N 3.589 124.367 121.223 -0.743 0.000 2.197 60 L HA -0.188 4.152 4.340 0.000 0.000 0.215 60 L C 0.697 177.479 176.870 -0.146 0.000 1.095 60 L CA 1.786 56.312 54.840 -0.523 0.000 0.764 60 L CB -0.514 40.954 42.059 -0.986 0.000 0.897 60 L HN 0.448 nan 8.230 nan 0.000 0.436 61 F N -0.930 119.157 119.950 0.228 0.000 2.660 61 F HA 0.213 4.740 4.527 0.000 0.000 0.297 61 F C 1.444 177.298 175.800 0.091 0.000 1.132 61 F CA -0.444 57.587 58.000 0.052 0.000 1.372 61 F CB -0.613 38.172 39.000 -0.357 0.000 1.003 61 F HN 0.129 nan 8.300 nan 0.000 0.524 62 D N -0.484 120.050 120.400 0.223 0.000 2.431 62 D HA 0.103 4.743 4.640 0.000 0.000 0.227 62 D C 1.697 177.664 176.300 -0.555 0.000 1.030 62 D CA 0.401 54.393 54.000 -0.013 0.000 0.897 62 D CB -0.182 40.722 40.800 0.174 0.000 1.058 62 D HN 0.161 nan 8.370 nan 0.000 0.500 63 G N 1.370 109.925 108.800 -0.409 0.000 2.484 63 G HA2 0.051 4.011 3.960 0.000 0.000 0.235 63 G HA3 0.051 4.011 3.960 0.000 0.000 0.235 63 G C 0.278 174.922 174.900 -0.426 0.000 1.282 63 G CA -0.262 44.467 45.100 -0.618 0.000 0.857 63 G HN -0.141 nan 8.290 nan 0.000 0.571 64 Q N 0.019 119.633 119.800 -0.309 0.000 2.332 64 Q HA 0.333 4.674 4.340 0.000 0.000 0.263 64 Q C 0.674 176.701 176.000 0.045 0.000 0.979 64 Q CA -0.142 55.634 55.803 -0.044 0.000 0.885 64 Q CB 1.154 29.991 28.738 0.164 0.000 1.218 64 Q HN 0.688 nan 8.270 nan 0.000 0.405 65 A N 3.202 126.038 122.820 0.027 0.000 2.548 65 A HA 0.209 4.529 4.320 0.000 0.000 0.247 65 A C -0.376 177.148 177.584 -0.100 0.000 1.067 65 A CA -0.148 51.884 52.037 -0.009 0.000 0.757 65 A CB -0.084 18.919 19.000 0.005 0.000 0.996 65 A HN 0.537 nan 8.150 nan 0.000 0.504 66 L N 3.317 124.397 121.223 -0.238 0.000 2.362 66 L HA 0.675 5.015 4.340 0.000 0.000 0.275 66 L C -0.936 175.640 176.870 -0.490 0.000 0.998 66 L CA -0.717 53.767 54.840 -0.593 0.000 0.820 66 L CB 1.797 43.364 42.059 -0.819 0.000 1.270 66 L HN 0.643 nan 8.230 nan 0.000 0.415 67 L N 5.386 126.279 121.223 -0.549 0.000 2.272 67 L HA 0.529 4.869 4.340 0.000 0.000 0.289 67 L C -0.893 175.662 176.870 -0.525 0.000 1.032 67 L CA 0.155 54.766 54.840 -0.381 0.000 0.810 67 L CB 0.610 42.502 42.059 -0.278 0.000 1.205 67 L HN 0.589 nan 8.230 nan 0.000 0.422 68 H N 4.379 123.334 119.070 -0.192 0.000 2.529 68 H HA 0.475 5.031 4.556 0.000 0.000 0.348 68 H C -1.008 174.245 175.328 -0.125 0.000 1.152 68 H CA -0.903 55.039 56.048 -0.177 0.000 1.202 68 H CB 2.262 32.046 29.762 0.036 0.000 1.562 68 H HN 0.497 nan 8.280 nan 0.000 0.515 69 K N 2.715 123.053 120.400 -0.103 0.000 2.565 69 K HA 0.310 4.631 4.320 0.000 0.000 0.249 69 K C -1.836 174.691 176.600 -0.122 0.000 0.958 69 K CA -0.489 55.764 56.287 -0.055 0.000 0.806 69 K CB 1.238 33.666 32.500 -0.120 0.000 1.194 69 K HN 0.279 nan 8.250 nan 0.000 0.434 70 F N 2.509 122.523 119.950 0.107 0.000 2.411 70 F HA 0.310 4.837 4.527 0.000 0.000 0.352 70 F C 0.078 175.755 175.800 -0.206 0.000 1.123 70 F CA -0.462 57.508 58.000 -0.050 0.000 1.044 70 F CB 1.466 40.413 39.000 -0.087 0.000 1.135 70 F HN 0.412 nan 8.300 nan 0.000 0.461 71 D N 3.315 123.612 120.400 -0.172 0.000 2.192 71 D HA 0.390 5.030 4.640 0.000 0.000 0.246 71 D C -0.965 175.141 176.300 -0.324 0.000 1.042 71 D CA -0.102 53.819 54.000 -0.131 0.000 0.847 71 D CB 1.304 42.060 40.800 -0.072 0.000 1.186 71 D HN 0.113 nan 8.370 nan 0.000 0.461 72 F N 1.500 121.516 119.950 0.109 0.000 2.467 72 F HA 0.433 4.961 4.527 0.000 0.000 0.336 72 F C 0.549 176.381 175.800 0.054 0.000 1.123 72 F CA -0.808 57.240 58.000 0.080 0.000 0.964 72 F CB 1.728 40.778 39.000 0.083 0.000 1.136 72 F HN -0.067 nan 8.300 nan 0.000 0.447 73 K N 2.777 123.286 120.400 0.182 0.000 2.588 73 K HA 0.228 4.548 4.320 0.000 0.000 0.250 73 K C -0.672 176.007 176.600 0.133 0.000 0.972 73 K CA -0.438 55.928 56.287 0.131 0.000 0.821 73 K CB 1.164 33.717 32.500 0.088 0.000 1.249 73 K HN 0.777 nan 8.250 nan 0.000 0.442 74 E N 2.205 122.461 120.200 0.093 0.000 2.328 74 E HA -0.280 4.070 4.350 0.000 0.000 0.233 74 E C 0.438 177.073 176.600 0.057 0.000 1.219 74 E CA 0.910 57.363 56.400 0.087 0.000 0.717 74 E CB -1.402 28.373 29.700 0.125 0.000 1.210 74 E HN 1.133 nan 8.360 nan 0.000 0.381 75 G N -0.379 108.392 108.800 -0.049 0.000 2.157 75 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 75 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 75 G C 0.014 174.662 174.900 -0.420 0.000 0.979 75 G CA 0.539 45.499 45.100 -0.233 0.000 0.650 75 G HN 0.550 nan 8.290 nan 0.000 0.529 76 H N -1.293 117.772 119.070 -0.009 0.000 2.771 76 H HA 0.728 5.284 4.556 0.000 0.000 0.367 76 H C -0.759 174.543 175.328 -0.042 0.000 1.172 76 H CA -0.399 55.633 56.048 -0.026 0.000 1.186 76 H CB 2.488 32.234 29.762 -0.027 0.000 1.790 76 H HN 0.199 nan 8.280 nan 0.000 0.556 77 V N 1.361 121.304 119.914 0.049 0.000 2.733 77 V HA 0.269 4.390 4.120 0.000 0.000 0.306 77 V C 0.048 176.121 176.094 -0.034 0.000 1.084 77 V CA -0.839 61.404 62.300 -0.096 0.000 0.905 77 V CB 1.959 33.700 31.823 -0.135 0.000 1.010 77 V HN 1.008 nan 8.190 nan 0.000 0.424 78 T N 0.998 115.508 114.554 -0.074 0.000 2.942 78 T HA 0.793 5.143 4.350 0.000 0.000 0.289 78 T C -1.235 173.441 174.700 -0.041 0.000 1.044 78 T CA -0.719 61.357 62.100 -0.040 0.000 1.023 78 T CB 2.228 71.048 68.868 -0.081 0.000 1.123 78 T HN 0.674 nan 8.240 nan 0.000 0.512 79 Y N 1.128 121.292 120.300 -0.227 0.000 2.442 79 Y HA 0.667 5.217 4.550 0.000 0.000 0.344 79 Y C -1.162 174.603 175.900 -0.226 0.000 0.976 79 Y CA -1.086 56.743 58.100 -0.452 0.000 1.040 79 Y CB 1.669 39.788 38.460 -0.568 0.000 1.228 79 Y HN 1.099 nan 8.280 nan 0.000 0.451 80 H N 4.316 122.730 119.070 -1.093 0.000 3.012 80 H HA 0.726 5.283 4.556 0.000 0.000 0.367 80 H C -1.576 173.165 175.328 -0.978 0.000 1.211 80 H CA -1.041 54.491 56.048 -0.861 0.000 1.139 80 H CB 1.565 31.050 29.762 -0.462 0.000 1.838 80 H HN 0.808 nan 8.280 nan 0.000 0.550 81 R N 2.870 122.734 120.500 -1.061 0.000 2.604 81 R HA 0.764 5.105 4.340 0.000 0.000 0.270 81 R C -1.362 174.408 176.300 -0.883 0.000 1.052 81 R CA -1.220 54.309 56.100 -0.951 0.000 0.902 81 R CB 2.139 31.947 30.300 -0.820 0.000 1.233 81 R HN 0.332 nan 8.270 nan 0.000 0.455 82 R N 2.211 122.246 120.500 -0.775 0.000 2.651 82 R HA 0.355 4.695 4.340 0.000 0.000 0.278 82 R C -1.071 174.881 176.300 -0.580 0.000 1.010 82 R CA -0.985 54.778 56.100 -0.563 0.000 0.896 82 R CB 1.325 31.370 30.300 -0.425 0.000 1.211 82 R HN 0.486 nan 8.270 nan 0.000 0.456 83 F N 2.111 121.816 119.950 -0.409 0.000 2.572 83 F HA 0.172 4.699 4.527 0.000 0.000 0.370 83 F C 1.436 176.934 175.800 -0.504 0.000 1.103 83 F CA 0.206 57.869 58.000 -0.563 0.000 1.286 83 F CB 0.326 38.757 39.000 -0.949 0.000 1.105 83 F HN 0.237 nan 8.300 nan 0.000 0.583 84 I N 5.079 125.489 120.570 -0.267 0.000 2.471 84 I HA 0.106 4.276 4.170 0.000 0.000 0.286 84 I C 0.459 176.486 176.117 -0.151 0.000 1.079 84 I CA -0.496 60.699 61.300 -0.176 0.000 1.398 84 I CB 0.479 38.414 38.000 -0.108 0.000 1.403 84 I HN 0.348 nan 8.210 nan 0.000 0.530 85 R N 5.008 125.480 120.500 -0.047 0.000 4.496 85 R HA 0.122 4.462 4.340 0.000 0.000 0.211 85 R C 0.358 176.704 176.300 0.076 0.000 1.738 85 R CA -0.247 55.901 56.100 0.080 0.000 1.528 85 R CB -1.169 29.182 30.300 0.085 0.000 1.414 85 R HN 0.691 nan 8.270 nan 0.000 0.812 86 T N -2.933 111.670 114.554 0.082 0.000 2.726 86 T HA 0.067 4.418 4.350 0.000 0.000 0.294 86 T C 0.993 175.732 174.700 0.065 0.000 1.013 86 T CA -0.565 61.568 62.100 0.056 0.000 0.996 86 T CB 1.113 70.017 68.868 0.060 0.000 1.016 86 T HN 0.114 nan 8.240 nan 0.000 0.529 87 D N 0.733 121.131 120.400 -0.003 0.000 2.123 87 D HA -0.054 4.586 4.640 0.000 0.000 0.196 87 D C 2.377 178.694 176.300 0.029 0.000 0.992 87 D CA 1.742 55.733 54.000 -0.015 0.000 0.833 87 D CB -0.864 39.879 40.800 -0.094 0.000 0.954 87 D HN 0.734 nan 8.370 nan 0.000 0.455 88 A N -0.022 122.831 122.820 0.056 0.000 1.883 88 A HA -0.243 4.077 4.320 0.000 0.000 0.217 88 A C 2.241 179.903 177.584 0.131 0.000 1.186 88 A CA 1.469 53.567 52.037 0.103 0.000 0.624 88 A CB -1.079 17.997 19.000 0.127 0.000 0.822 88 A HN 0.345 nan 8.150 nan 0.000 0.444 89 Y N 0.339 120.650 120.300 0.018 0.000 2.163 89 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 89 Y C 2.464 178.352 175.900 -0.020 0.000 1.136 89 Y CA 1.789 59.886 58.100 -0.005 0.000 1.147 89 Y CB -0.399 38.054 38.460 -0.011 0.000 0.987 89 Y HN 0.059 nan 8.280 nan 0.000 0.509 90 V N 0.870 120.809 119.914 0.041 0.000 2.261 90 V HA -0.332 3.788 4.120 0.000 0.000 0.246 90 V C 2.410 178.451 176.094 -0.088 0.000 1.047 90 V CA 2.406 64.682 62.300 -0.039 0.000 1.015 90 V CB -0.591 31.252 31.823 0.034 0.000 0.642 90 V HN 0.346 nan 8.190 nan 0.000 0.446 91 R N 0.018 120.491 120.500 -0.044 0.000 2.081 91 R HA -0.113 4.227 4.340 0.000 0.000 0.235 91 R C 2.436 178.698 176.300 -0.064 0.000 1.131 91 R CA 1.419 57.496 56.100 -0.039 0.000 0.960 91 R CB -0.634 29.662 30.300 -0.007 0.000 0.856 91 R HN 0.540 nan 8.270 nan 0.000 0.436 92 A N 1.110 123.883 122.820 -0.079 0.000 1.908 92 A HA -0.172 4.148 4.320 0.000 0.000 0.218 92 A C 2.131 179.602 177.584 -0.188 0.000 1.181 92 A CA 1.347 53.319 52.037 -0.107 0.000 0.627 92 A CB -0.286 18.669 19.000 -0.075 0.000 0.818 92 A HN 0.106 nan 8.150 nan 0.000 0.445 93 M N -0.527 118.895 119.600 -0.298 0.000 2.132 93 M HA -0.086 4.395 4.480 0.000 0.000 0.263 93 M C 2.214 178.414 176.300 -0.165 0.000 1.065 93 M CA 2.029 57.150 55.300 -0.298 0.000 1.122 93 M CB -2.046 30.312 32.600 -0.403 0.000 1.365 93 M HN 0.426 nan 8.290 nan 0.000 0.411 94 T N 0.753 115.232 114.554 -0.126 0.000 2.708 94 T HA -0.125 4.225 4.350 0.000 0.000 0.266 94 T C 1.582 176.242 174.700 -0.066 0.000 1.037 94 T CA 1.326 63.379 62.100 -0.078 0.000 1.146 94 T CB -0.147 68.687 68.868 -0.055 0.000 0.865 94 T HN 0.485 nan 8.240 nan 0.000 0.435 95 E N 0.739 120.899 120.200 -0.066 0.000 2.474 95 E HA 0.092 4.442 4.350 0.000 0.000 0.194 95 E C 0.173 176.738 176.600 -0.059 0.000 1.041 95 E CA -0.039 56.330 56.400 -0.051 0.000 0.874 95 E CB 0.095 29.773 29.700 -0.037 0.000 0.914 95 E HN 0.443 nan 8.360 nan 0.000 0.498 96 K N 0.796 121.148 120.400 -0.080 0.000 3.069 96 K HA -0.245 4.075 4.320 0.000 0.000 0.267 96 K C -0.006 176.548 176.600 -0.078 0.000 1.082 96 K CA 0.871 57.108 56.287 -0.083 0.000 0.782 96 K CB -1.685 30.775 32.500 -0.066 0.000 1.230 96 K HN 0.330 nan 8.250 nan 0.000 0.488 97 R N -1.075 119.378 120.500 -0.078 0.000 2.766 97 R HA 0.501 4.841 4.340 0.000 0.000 0.270 97 R C -0.921 175.335 176.300 -0.074 0.000 1.035 97 R CA -1.159 54.894 56.100 -0.079 0.000 0.911 97 R CB 0.841 31.109 30.300 -0.054 0.000 1.243 97 R HN 0.019 nan 8.270 nan 0.000 0.460 98 I N 2.620 123.134 120.570 -0.093 0.000 2.421 98 I HA 0.022 4.192 4.170 0.000 0.000 0.291 98 I C 0.797 176.929 176.117 0.026 0.000 1.089 98 I CA -0.219 61.055 61.300 -0.043 0.000 1.354 98 I CB 1.393 39.317 38.000 -0.127 0.000 1.413 98 I HN 0.449 nan 8.210 nan 0.000 0.513 99 V N 6.945 126.895 119.914 0.060 0.000 2.672 99 V HA 0.125 4.246 4.120 0.000 0.000 0.242 99 V C 0.798 176.948 176.094 0.094 0.000 1.059 99 V CA 0.702 63.037 62.300 0.058 0.000 1.081 99 V CB 0.177 32.022 31.823 0.037 0.000 0.752 99 V HN 0.479 nan 8.190 nan 0.000 0.472 100 I N 0.857 121.509 120.570 0.138 0.000 2.359 100 I HA 0.251 4.421 4.170 0.000 0.000 0.294 100 I C 0.328 176.586 176.117 0.234 0.000 0.987 100 I CA 0.120 61.521 61.300 0.168 0.000 1.225 100 I CB 1.205 39.303 38.000 0.164 0.000 1.366 100 I HN 0.114 nan 8.210 nan 0.000 0.466 101 T N 6.539 121.233 114.554 0.233 0.000 2.902 101 T HA 0.058 4.408 4.350 0.000 0.000 0.301 101 T C 0.446 175.399 174.700 0.421 0.000 1.012 101 T CA -0.034 62.236 62.100 0.284 0.000 1.151 101 T CB 0.438 69.423 68.868 0.195 0.000 0.946 101 T HN 0.390 nan 8.240 nan 0.000 0.542 102 E N 1.627 122.090 120.200 0.437 0.000 2.254 102 E HA 0.261 4.611 4.350 0.000 0.000 0.258 102 E C 0.979 177.900 176.600 0.536 0.000 1.033 102 E CA -0.835 55.825 56.400 0.433 0.000 0.893 102 E CB 0.504 30.407 29.700 0.339 0.000 1.204 102 E HN 0.530 nan 8.360 nan 0.000 0.425 103 F N 1.345 121.441 119.950 0.245 0.000 2.063 103 F HA -0.195 4.332 4.527 0.000 0.000 0.298 103 F C 1.555 177.542 175.800 0.311 0.000 1.105 103 F CA 2.551 60.693 58.000 0.237 0.000 1.215 103 F CB -0.104 38.931 39.000 0.058 0.000 0.972 103 F HN 0.503 nan 8.300 nan 0.000 0.483 104 G N -1.031 107.925 108.800 0.259 0.000 3.651 104 G HA2 0.297 4.257 3.960 0.000 0.000 0.279 104 G HA3 0.297 4.257 3.960 0.000 0.000 0.279 104 G C -0.605 174.547 174.900 0.421 0.000 1.024 104 G CA 0.293 45.517 45.100 0.207 0.000 0.813 104 G HN 0.243 nan 8.290 nan 0.000 0.518 105 T N 0.605 115.421 114.554 0.437 0.000 2.949 105 T HA 0.251 4.601 4.350 0.000 0.000 0.300 105 T C -0.346 174.563 174.700 0.349 0.000 0.988 105 T CA -0.436 61.966 62.100 0.503 0.000 0.993 105 T CB 1.225 70.445 68.868 0.585 0.000 0.984 105 T HN 0.048 nan 8.240 nan 0.000 0.442 106 C N 3.628 123.083 119.300 0.259 0.000 2.632 106 C HA 0.659 5.119 4.460 0.000 0.000 0.415 106 C C 1.602 176.691 174.990 0.166 0.000 1.332 106 C CA -0.371 58.749 59.018 0.171 0.000 1.874 106 C CB -1.025 26.780 27.740 0.108 0.000 2.596 106 C HN 1.043 nan 8.230 nan 0.000 0.590 128 V N 1.887 122.010 119.914 0.347 0.000 2.614 128 V HA 0.128 4.248 4.120 0.000 0.000 0.291 128 V C 1.021 177.387 176.094 0.453 0.000 1.049 128 V CA 0.240 62.812 62.300 0.453 0.000 1.038 128 V CB 1.356 33.447 31.823 0.447 0.000 0.980 128 V HN 0.553 nan 8.190 nan 0.000 0.481 129 T N 2.960 117.765 114.554 0.418 0.000 2.940 129 T HA 0.027 4.377 4.350 0.000 0.000 0.309 129 T C 0.573 175.439 174.700 0.277 0.000 1.056 129 T CA 0.006 62.274 62.100 0.281 0.000 1.137 129 T CB 0.130 69.135 68.868 0.228 0.000 0.976 129 T HN 0.977 nan 8.240 nan 0.000 0.547 130 D N 2.881 123.368 120.400 0.145 0.000 2.538 130 D HA 0.034 4.674 4.640 0.000 0.000 0.231 130 D C 0.231 176.592 176.300 0.102 0.000 1.229 130 D CA -0.485 53.592 54.000 0.129 0.000 0.828 130 D CB -0.467 40.267 40.800 -0.109 0.000 1.035 130 D HN 0.390 nan 8.370 nan 0.000 0.495 131 N N 1.402 120.164 118.700 0.103 0.000 2.410 131 N HA 0.123 4.863 4.740 0.000 0.000 0.281 131 N C -0.273 175.287 175.510 0.084 0.000 1.241 131 N CA -0.106 52.992 53.050 0.081 0.000 0.998 131 N CB 0.423 38.947 38.487 0.063 0.000 1.376 131 N HN 0.212 nan 8.380 nan 0.000 0.490 132 A N 4.606 127.474 122.820 0.080 0.000 3.118 132 A HA 0.163 4.483 4.320 0.000 0.000 0.256 132 A C 1.381 179.026 177.584 0.100 0.000 1.667 132 A CA -0.526 51.567 52.037 0.093 0.000 1.338 132 A CB -0.946 18.104 19.000 0.084 0.000 1.127 132 A HN 0.836 nan 8.150 nan 0.000 0.634 133 L N -1.783 119.518 121.223 0.129 0.000 2.592 133 L HA 0.209 4.549 4.340 0.000 0.000 0.227 133 L C 0.731 177.796 176.870 0.325 0.000 1.127 133 L CA 0.340 55.291 54.840 0.185 0.000 0.884 133 L CB -0.043 42.138 42.059 0.205 0.000 1.065 133 L HN 0.150 nan 8.230 nan 0.000 0.457 134 V N -0.086 119.988 119.914 0.267 0.000 2.436 134 V HA 0.212 4.332 4.120 0.000 0.000 0.240 134 V C 0.618 176.927 176.094 0.358 0.000 1.040 134 V CA 0.825 63.323 62.300 0.331 0.000 1.052 134 V CB -0.417 31.485 31.823 0.131 0.000 0.707 134 V HN 0.583 nan 8.190 nan 0.000 0.469 135 N N -1.745 117.099 118.700 0.241 0.000 3.020 135 N HA 0.490 5.230 4.740 0.000 0.000 0.248 135 N C -1.851 173.788 175.510 0.216 0.000 1.480 135 N CA -0.496 52.701 53.050 0.245 0.000 0.874 135 N CB 2.469 41.039 38.487 0.138 0.000 1.433 135 N HN 0.168 nan 8.380 nan 0.000 0.530 136 I N 1.833 122.546 120.570 0.239 0.000 2.569 136 I HA 0.553 4.723 4.170 0.000 0.000 0.290 136 I C -1.536 174.771 176.117 0.317 0.000 1.088 136 I CA -0.690 60.730 61.300 0.200 0.000 1.047 136 I CB 1.082 39.172 38.000 0.151 0.000 1.237 136 I HN 0.660 nan 8.210 nan 0.000 0.421 137 Y N 5.828 126.241 120.300 0.189 0.000 2.615 137 Y HA 0.820 5.370 4.550 0.000 0.000 0.341 137 Y C -3.069 172.869 175.900 0.064 0.000 1.089 137 Y CA -2.836 55.349 58.100 0.142 0.000 1.049 137 Y CB 0.951 39.454 38.460 0.072 0.000 1.296 137 Y HN 0.237 nan 8.280 nan 0.000 0.470 138 P HA 0.367 nan 4.420 nan 0.000 0.288 138 P C -1.188 176.109 177.300 -0.004 0.000 1.267 138 P CA -0.416 62.483 63.100 -0.334 0.000 0.815 138 P CB 2.463 33.895 31.700 -0.446 0.000 0.989 139 V N 2.767 122.665 119.914 -0.028 0.000 2.525 139 V HA 0.506 4.626 4.120 0.000 0.000 0.299 139 V C 1.178 177.277 176.094 0.008 0.000 1.034 139 V CA 0.362 62.702 62.300 0.065 0.000 0.863 139 V CB 0.853 32.755 31.823 0.130 0.000 0.999 139 V HN 1.008 nan 8.190 nan 0.000 0.423 140 G N 4.625 113.422 108.800 -0.004 0.000 2.698 140 G HA2 -0.321 3.639 3.960 0.000 0.000 0.337 140 G HA3 -0.321 3.639 3.960 0.000 0.000 0.337 140 G C 0.636 175.509 174.900 -0.045 0.000 1.286 140 G CA 1.102 46.194 45.100 -0.013 0.000 1.000 140 G HN 0.749 nan 8.290 nan 0.000 0.547 141 E N 1.516 121.699 120.200 -0.028 0.000 2.479 141 E HA 0.153 4.503 4.350 0.000 0.000 0.193 141 E C -0.243 176.331 176.600 -0.043 0.000 1.049 141 E CA 0.086 56.472 56.400 -0.023 0.000 0.870 141 E CB 0.158 29.864 29.700 0.010 0.000 0.944 141 E HN 0.441 nan 8.360 nan 0.000 0.492 142 D N -0.506 119.830 120.400 -0.108 0.000 2.326 142 D HA 0.273 4.913 4.640 0.000 0.000 0.248 142 D C -0.654 175.434 176.300 -0.353 0.000 1.001 142 D CA -0.290 53.622 54.000 -0.147 0.000 0.961 142 D CB 1.044 41.761 40.800 -0.139 0.000 1.183 142 D HN -0.104 nan 8.370 nan 0.000 0.502 143 Y N -0.207 119.917 120.300 -0.293 0.000 2.462 143 Y HA 0.400 4.950 4.550 0.000 0.000 0.346 143 Y C -0.785 174.792 175.900 -0.538 0.000 0.976 143 Y CA -0.793 57.148 58.100 -0.264 0.000 1.044 143 Y CB 1.609 39.973 38.460 -0.161 0.000 1.230 143 Y HN 0.196 nan 8.280 nan 0.000 0.455 144 Y N 1.108 121.293 120.300 -0.190 0.000 2.373 144 Y HA 0.686 5.236 4.550 0.000 0.000 0.336 144 Y C -0.001 175.729 175.900 -0.284 0.000 0.979 144 Y CA -1.205 56.715 58.100 -0.299 0.000 1.080 144 Y CB 1.728 39.867 38.460 -0.535 0.000 1.190 144 Y HN 0.708 nan 8.280 nan 0.000 0.446 145 A N 2.443 125.262 122.820 -0.002 0.000 2.316 145 A HA 0.759 5.079 4.320 0.000 0.000 0.284 145 A C -0.159 177.471 177.584 0.077 0.000 1.115 145 A CA -0.273 51.786 52.037 0.037 0.000 0.812 145 A CB -0.041 18.977 19.000 0.030 0.000 1.064 145 A HN 1.004 nan 8.150 nan 0.000 0.489 146 C N -0.329 119.042 119.300 0.119 0.000 3.236 146 C HA 0.939 5.399 4.460 0.000 0.000 0.312 146 C C 0.384 175.449 174.990 0.124 0.000 1.374 146 C CA 0.189 59.294 59.018 0.145 0.000 1.455 146 C CB 0.922 28.796 27.740 0.224 0.000 1.834 146 C HN 1.106 nan 8.230 nan 0.000 0.460 147 T N -1.033 113.588 114.554 0.110 0.000 2.628 147 T HA 0.466 4.816 4.350 0.000 0.000 0.223 147 T C 0.209 174.937 174.700 0.047 0.000 0.959 147 T CA 0.029 62.169 62.100 0.067 0.000 1.113 147 T CB 0.794 69.700 68.868 0.064 0.000 2.140 147 T HN 0.840 nan 8.240 nan 0.000 0.516 148 E N 1.095 121.321 120.200 0.043 0.000 2.624 148 E HA 0.218 4.568 4.350 0.000 0.000 0.210 148 E C 0.221 176.867 176.600 0.075 0.000 0.997 148 E CA -0.236 56.197 56.400 0.055 0.000 0.999 148 E CB 0.832 30.593 29.700 0.103 0.000 1.040 148 E HN 0.676 nan 8.360 nan 0.000 0.469 149 T N -1.227 113.377 114.554 0.084 0.000 2.898 149 T HA 0.080 4.430 4.350 0.000 0.000 0.283 149 T C 1.216 175.927 174.700 0.019 0.000 1.059 149 T CA -0.570 61.579 62.100 0.081 0.000 0.958 149 T CB 0.576 69.533 68.868 0.148 0.000 1.594 149 T HN -0.021 nan 8.240 nan 0.000 0.598 150 N N -0.520 118.123 118.700 -0.095 0.000 2.463 150 N HA 0.017 4.757 4.740 0.000 0.000 0.181 150 N C -0.513 174.850 175.510 -0.244 0.000 1.078 150 N CA 0.178 53.090 53.050 -0.229 0.000 0.902 150 N CB -0.367 37.886 38.487 -0.390 0.000 0.970 150 N HN 0.457 nan 8.380 nan 0.000 0.451 151 F N 2.455 122.455 119.950 0.084 0.000 2.391 151 F HA 0.472 4.999 4.527 0.000 0.000 0.359 151 F C 0.709 176.558 175.800 0.082 0.000 1.122 151 F CA -1.384 56.668 58.000 0.087 0.000 1.120 151 F CB 0.819 39.876 39.000 0.095 0.000 1.142 151 F HN -0.078 nan 8.300 nan 0.000 0.483 152 I N -0.553 120.177 120.570 0.267 0.000 2.693 152 I HA 0.728 4.898 4.170 0.000 0.000 0.303 152 I C -0.648 175.623 176.117 0.257 0.000 1.025 152 I CA -0.606 60.815 61.300 0.201 0.000 1.086 152 I CB 2.276 40.322 38.000 0.076 0.000 1.268 152 I HN 0.268 nan 8.210 nan 0.000 0.440 153 T N 3.888 118.581 114.554 0.231 0.000 2.809 153 T HA 0.264 4.615 4.350 0.000 0.000 0.296 153 T C -0.232 174.523 174.700 0.091 0.000 1.015 153 T CA -0.548 61.652 62.100 0.165 0.000 0.954 153 T CB 0.823 69.739 68.868 0.080 0.000 0.950 153 T HN 0.581 nan 8.240 nan 0.000 0.450 154 K N 3.277 123.685 120.400 0.012 0.000 2.451 154 K HA 0.369 4.689 4.320 0.000 0.000 0.280 154 K C -0.148 176.323 176.600 -0.216 0.000 1.020 154 K CA -0.259 55.796 56.287 -0.387 0.000 1.008 154 K CB 0.241 32.510 32.500 -0.386 0.000 0.917 154 K HN 0.507 nan 8.250 nan 0.000 0.478 155 V N 0.937 120.710 119.914 -0.235 0.000 3.007 155 V HA 0.387 4.507 4.120 0.000 0.000 0.311 155 V C -0.841 175.178 176.094 -0.125 0.000 1.120 155 V CA -1.283 60.933 62.300 -0.141 0.000 0.980 155 V CB 1.813 33.567 31.823 -0.115 0.000 1.033 155 V HN 0.794 nan 8.190 nan 0.000 0.429 156 N N 4.267 122.903 118.700 -0.108 0.000 2.408 156 N HA 0.397 5.137 4.740 0.000 0.000 0.257 156 N C -1.631 173.798 175.510 -0.135 0.000 1.064 156 N CA -1.892 51.099 53.050 -0.099 0.000 0.952 156 N CB 1.958 40.398 38.487 -0.078 0.000 1.093 156 N HN 0.605 nan 8.380 nan 0.000 0.490 157 P HA -0.034 nan 4.420 nan 0.000 0.226 157 P C 0.316 177.492 177.300 -0.207 0.000 1.153 157 P CA 1.115 64.040 63.100 -0.292 0.000 0.777 157 P CB 0.665 32.031 31.700 -0.556 0.000 0.794 158 E N -0.393 119.722 120.200 -0.142 0.000 2.127 158 E HA -0.033 4.318 4.350 0.000 0.000 0.191 158 E C 1.814 178.371 176.600 -0.071 0.000 0.964 158 E CA 1.595 57.934 56.400 -0.102 0.000 0.832 158 E CB -0.272 29.380 29.700 -0.080 0.000 0.790 158 E HN 0.310 nan 8.360 nan 0.000 0.465 159 T N -1.538 112.978 114.554 -0.063 0.000 3.044 159 T HA 0.178 4.528 4.350 0.000 0.000 0.250 159 T C 1.137 175.817 174.700 -0.033 0.000 1.081 159 T CA -0.180 61.904 62.100 -0.026 0.000 1.040 159 T CB 0.044 68.892 68.868 -0.032 0.000 0.962 159 T HN 0.160 nan 8.240 nan 0.000 0.506 160 L N -0.426 120.736 121.223 -0.102 0.000 4.291 160 L HA -0.129 4.211 4.340 0.000 0.000 0.413 160 L C -0.549 176.232 176.870 -0.148 0.000 1.162 160 L CA 0.225 54.963 54.840 -0.170 0.000 0.961 160 L CB -1.972 39.909 42.059 -0.297 0.000 2.095 160 L HN 0.349 nan 8.230 nan 0.000 0.838 161 E N 0.653 120.795 120.200 -0.098 0.000 2.349 161 E HA 0.366 4.716 4.350 0.000 0.000 0.265 161 E C 0.540 177.094 176.600 -0.078 0.000 1.064 161 E CA -0.074 56.280 56.400 -0.076 0.000 0.886 161 E CB 0.767 30.438 29.700 -0.048 0.000 1.036 161 E HN -0.006 nan 8.360 nan 0.000 0.413 162 T N 2.818 117.335 114.554 -0.061 0.000 2.817 162 T HA 0.298 4.648 4.350 0.000 0.000 0.293 162 T C 1.464 176.141 174.700 -0.037 0.000 0.964 162 T CA -0.238 61.831 62.100 -0.051 0.000 1.085 162 T CB 0.427 69.276 68.868 -0.032 0.000 0.921 162 T HN 0.315 nan 8.240 nan 0.000 0.502 163 I N 1.370 121.913 120.570 -0.045 0.000 2.899 163 I HA 0.303 4.473 4.170 0.000 0.000 0.257 163 I C 0.906 177.020 176.117 -0.007 0.000 1.115 163 I CA 0.275 61.555 61.300 -0.034 0.000 1.451 163 I CB 0.304 38.268 38.000 -0.060 0.000 1.251 163 I HN 0.433 nan 8.210 nan 0.000 0.456 164 K N 1.119 121.521 120.400 0.004 0.000 2.578 164 K HA 0.224 4.545 4.320 0.000 0.000 0.269 164 K C -1.333 175.319 176.600 0.086 0.000 0.941 164 K CA -0.589 55.727 56.287 0.049 0.000 0.847 164 K CB 2.079 34.620 32.500 0.068 0.000 1.397 164 K HN -0.079 nan 8.250 nan 0.000 0.422 165 Q N 3.007 122.864 119.800 0.094 0.000 2.261 165 Q HA 0.390 4.730 4.340 0.000 0.000 0.252 165 Q C -1.387 174.740 176.000 0.213 0.000 0.915 165 Q CA -0.644 55.239 55.803 0.133 0.000 0.915 165 Q CB 1.519 30.286 28.738 0.048 0.000 1.204 165 Q HN 0.408 nan 8.270 nan 0.000 0.421 166 V N 4.075 124.159 119.914 0.283 0.000 2.487 166 V HA 0.163 4.283 4.120 0.000 0.000 0.298 166 V C -0.728 175.573 176.094 0.344 0.000 1.028 166 V CA -0.780 61.695 62.300 0.291 0.000 0.860 166 V CB 1.779 33.721 31.823 0.198 0.000 0.991 166 V HN 0.785 nan 8.190 nan 0.000 0.427 167 D N 4.105 124.712 120.400 0.346 0.000 2.359 167 D HA 0.315 4.955 4.640 0.000 0.000 0.230 167 D C 0.956 177.354 176.300 0.163 0.000 1.118 167 D CA -0.191 53.927 54.000 0.195 0.000 0.844 167 D CB 1.494 42.407 40.800 0.188 0.000 1.059 167 D HN 0.412 nan 8.370 nan 0.000 0.493 168 L N 2.508 123.769 121.223 0.064 0.000 2.191 168 L HA -0.172 4.168 4.340 0.000 0.000 0.212 168 L C 2.325 179.256 176.870 0.102 0.000 1.103 168 L CA 0.596 55.503 54.840 0.111 0.000 0.769 168 L CB -0.226 41.834 42.059 0.001 0.000 0.908 168 L HN 0.527 nan 8.230 nan 0.000 0.438 169 C N 0.003 119.291 119.300 -0.019 0.000 2.409 169 C HA -0.112 4.348 4.460 0.000 0.000 0.288 169 C C 2.357 177.320 174.990 -0.045 0.000 1.395 169 C CA 0.460 59.456 59.018 -0.036 0.000 1.792 169 C CB -1.384 26.309 27.740 -0.078 0.000 1.847 169 C HN 0.568 nan 8.230 nan 0.000 0.534 170 N N -0.330 118.322 118.700 -0.080 0.000 2.453 170 N HA -0.042 4.698 4.740 0.000 0.000 0.183 170 N C 0.972 176.189 175.510 -0.487 0.000 1.041 170 N CA 1.198 54.055 53.050 -0.322 0.000 0.900 170 N CB -0.151 38.019 38.487 -0.528 0.000 0.961 170 N HN 0.659 nan 8.380 nan 0.000 0.443 171 Y N -1.461 118.825 120.300 -0.023 0.000 2.585 171 Y HA 0.270 4.820 4.550 0.000 0.000 0.272 171 Y C 0.538 176.419 175.900 -0.031 0.000 1.119 171 Y CA -0.417 57.668 58.100 -0.025 0.000 1.255 171 Y CB 0.770 39.211 38.460 -0.032 0.000 1.284 171 Y HN -0.205 nan 8.280 nan 0.000 0.499 172 V N -2.241 117.743 119.914 0.115 0.000 3.147 172 V HA 0.583 4.703 4.120 0.000 0.000 0.306 172 V C -0.398 175.703 176.094 0.011 0.000 1.209 172 V CA -1.303 61.023 62.300 0.044 0.000 1.023 172 V CB 1.662 33.500 31.823 0.024 0.000 1.059 172 V HN 0.062 nan 8.190 nan 0.000 0.435 173 S N 1.713 117.411 115.700 -0.004 0.000 2.473 173 S HA 0.749 5.219 4.470 0.000 0.000 0.312 173 S C -0.219 174.356 174.600 -0.043 0.000 1.087 173 S CA -0.104 58.091 58.200 -0.009 0.000 1.077 173 S CB -0.020 63.184 63.200 0.007 0.000 1.065 173 S HN 2.062 nan 8.310 nan 0.000 0.510 174 V N 0.203 120.082 119.914 -0.057 0.000 3.087 174 V HA 0.566 4.686 4.120 0.000 0.000 0.306 174 V C -0.042 175.988 176.094 -0.107 0.000 1.187 174 V CA -1.113 61.126 62.300 -0.102 0.000 0.999 174 V CB 1.682 33.450 31.823 -0.091 0.000 1.049 174 V HN 0.454 nan 8.190 nan 0.000 0.431 175 N N 1.416 120.021 118.700 -0.158 0.000 2.376 175 N HA 0.324 5.064 4.740 0.000 0.000 0.177 175 N C 0.586 176.051 175.510 -0.074 0.000 1.024 175 N CA 1.485 54.457 53.050 -0.129 0.000 0.893 175 N CB 0.673 39.032 38.487 -0.213 0.000 0.980 175 N HN 1.159 nan 8.380 nan 0.000 0.439 176 G N -1.366 107.395 108.800 -0.066 0.000 2.606 176 G HA2 0.707 4.667 3.960 0.000 0.000 0.300 176 G HA3 0.707 4.667 3.960 0.000 0.000 0.300 176 G C -1.972 172.907 174.900 -0.036 0.000 1.360 176 G CA 0.010 45.092 45.100 -0.030 0.000 0.783 176 G HN 0.237 nan 8.290 nan 0.000 0.484 177 A N -0.603 122.208 122.820 -0.015 0.000 2.572 177 A HA 0.899 5.219 4.320 0.000 0.000 0.295 177 A C 0.221 177.790 177.584 -0.024 0.000 1.072 177 A CA 0.286 52.304 52.037 -0.032 0.000 0.691 177 A CB 1.077 20.057 19.000 -0.034 0.000 1.291 177 A HN 2.077 nan 8.150 nan 0.000 0.404 178 T N -1.073 113.452 114.554 -0.049 0.000 2.766 178 T HA 0.485 4.835 4.350 0.000 0.000 0.295 178 T C 0.991 175.623 174.700 -0.114 0.000 1.024 178 T CA 0.325 62.378 62.100 -0.079 0.000 1.018 178 T CB 1.006 69.841 68.868 -0.055 0.000 1.002 178 T HN 1.763 nan 8.240 nan 0.000 0.532 179 A N 0.327 123.005 122.820 -0.237 0.000 2.302 179 A HA 0.179 4.499 4.320 0.000 0.000 0.219 179 A C 0.733 177.966 177.584 -0.585 0.000 1.243 179 A CA -0.159 51.694 52.037 -0.307 0.000 0.856 179 A CB -0.533 18.271 19.000 -0.327 0.000 0.893 179 A HN 0.889 nan 8.150 nan 0.000 0.491 180 H N 0.621 119.562 119.070 -0.215 0.000 2.386 180 H HA 0.222 4.779 4.556 0.000 0.000 0.232 180 H C -2.842 172.339 175.328 -0.245 0.000 1.416 180 H CA -1.884 54.007 56.048 -0.263 0.000 1.285 180 H CB 0.159 29.775 29.762 -0.245 0.000 1.625 180 H HN 0.340 nan 8.280 nan 0.000 0.521 181 P HA 0.003 nan 4.420 nan 0.000 0.269 181 P C 0.266 177.456 177.300 -0.183 0.000 1.215 181 P CA 0.163 63.176 63.100 -0.144 0.000 0.780 181 P CB 1.358 32.752 31.700 -0.509 0.000 0.898 182 H N 1.495 120.608 119.070 0.071 0.000 2.481 182 H HA 0.436 4.992 4.556 0.000 0.000 0.339 182 H C 0.077 175.525 175.328 0.200 0.000 1.131 182 H CA -0.145 55.957 56.048 0.090 0.000 1.301 182 H CB 1.041 30.809 29.762 0.009 0.000 1.476 182 H HN 0.308 nan 8.280 nan 0.000 0.529 183 I N 2.833 123.646 120.570 0.406 0.000 2.468 183 I HA 0.121 4.291 4.170 0.000 0.000 0.284 183 I C 0.285 176.612 176.117 0.351 0.000 1.038 183 I CA -0.454 61.036 61.300 0.316 0.000 1.083 183 I CB 1.792 39.931 38.000 0.231 0.000 1.223 183 I HN 0.423 nan 8.210 nan 0.000 0.443 184 E N 3.956 124.315 120.200 0.265 0.000 2.392 184 E HA 0.096 4.446 4.350 0.000 0.000 0.256 184 E C 0.494 177.178 176.600 0.139 0.000 1.145 184 E CA -0.378 56.127 56.400 0.175 0.000 0.929 184 E CB 0.831 30.636 29.700 0.176 0.000 0.998 184 E HN 0.467 nan 8.360 nan 0.000 0.442 185 N N 1.550 120.299 118.700 0.082 0.000 2.205 185 N HA -0.163 4.578 4.740 0.000 0.000 0.186 185 N C 0.935 176.489 175.510 0.074 0.000 1.015 185 N CA 1.208 54.303 53.050 0.074 0.000 0.862 185 N CB -0.220 38.287 38.487 0.034 0.000 0.986 185 N HN 0.484 nan 8.380 nan 0.000 0.429 186 D N -1.328 119.112 120.400 0.067 0.000 2.349 186 D HA 0.094 4.734 4.640 0.000 0.000 0.224 186 D C 1.206 177.541 176.300 0.059 0.000 1.029 186 D CA 0.756 54.789 54.000 0.056 0.000 0.879 186 D CB -0.294 40.533 40.800 0.044 0.000 0.906 186 D HN 0.236 nan 8.370 nan 0.000 0.528 187 G N -0.733 108.114 108.800 0.078 0.000 2.179 187 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 187 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 187 G C 0.349 175.287 174.900 0.064 0.000 0.990 187 G CA 0.077 45.220 45.100 0.071 0.000 0.646 187 G HN 0.419 nan 8.290 nan 0.000 0.517 188 T N 1.405 116.000 114.554 0.067 0.000 2.902 188 T HA 0.429 4.779 4.350 0.000 0.000 0.301 188 T C 0.497 175.236 174.700 0.064 0.000 1.012 188 T CA 0.340 62.456 62.100 0.026 0.000 1.151 188 T CB 2.048 70.941 68.868 0.041 0.000 0.946 188 T HN 0.564 nan 8.240 nan 0.000 0.542 189 V N 4.663 124.563 119.914 -0.024 0.000 2.398 189 V HA 0.386 4.506 4.120 0.000 0.000 0.286 189 V C -0.762 175.292 176.094 -0.067 0.000 1.026 189 V CA -0.901 61.416 62.300 0.027 0.000 0.868 189 V CB 0.564 32.398 31.823 0.018 0.000 0.982 189 V HN 0.755 nan 8.190 nan 0.000 0.443 190 Y N 3.503 123.893 120.300 0.150 0.000 2.377 190 Y HA 0.602 5.153 4.550 0.000 0.000 0.339 190 Y C 0.463 176.516 175.900 0.255 0.000 1.011 190 Y CA -0.247 57.980 58.100 0.210 0.000 1.093 190 Y CB 1.864 40.538 38.460 0.355 0.000 1.201 190 Y HN 0.628 nan 8.280 nan 0.000 0.455 191 N N 1.765 120.575 118.700 0.183 0.000 2.774 191 N HA 0.547 5.287 4.740 0.000 0.000 0.264 191 N C -1.945 173.379 175.510 -0.309 0.000 1.415 191 N CA -0.608 52.446 53.050 0.006 0.000 0.815 191 N CB 2.317 40.785 38.487 -0.031 0.000 1.514 191 N HN 0.721 nan 8.380 nan 0.000 0.523 192 I N -0.377 119.966 120.570 -0.379 0.000 2.769 192 I HA 0.787 4.957 4.170 0.000 0.000 0.298 192 I C -0.560 175.430 176.117 -0.211 0.000 1.128 192 I CA -0.460 60.605 61.300 -0.393 0.000 1.031 192 I CB 1.959 39.571 38.000 -0.647 0.000 1.235 192 I HN 0.581 nan 8.210 nan 0.000 0.423 193 G N 3.840 112.545 108.800 -0.159 0.000 2.698 193 G HA2 0.310 4.270 3.960 0.000 0.000 0.293 193 G HA3 0.310 4.270 3.960 0.000 0.000 0.293 193 G C -1.865 172.981 174.900 -0.091 0.000 1.437 193 G CA -0.950 44.090 45.100 -0.101 0.000 0.852 193 G HN 0.821 nan 8.290 nan 0.000 0.499 194 N N -1.711 116.933 118.700 -0.093 0.000 2.467 194 N HA 0.616 5.356 4.740 0.000 0.000 0.262 194 N C 0.279 175.598 175.510 -0.317 0.000 1.234 194 N CA 0.029 52.941 53.050 -0.230 0.000 0.952 194 N CB 1.417 39.743 38.487 -0.269 0.000 1.158 194 N HN 0.990 nan 8.380 nan 0.000 0.463 195 C N -2.372 116.683 119.300 -0.408 0.000 3.323 195 C HA 0.609 5.069 4.460 0.000 0.000 0.324 195 C C -0.767 173.946 174.990 -0.462 0.000 1.428 195 C CA -1.268 57.498 59.018 -0.420 0.000 1.368 195 C CB -0.021 27.590 27.740 -0.215 0.000 1.731 195 C HN 0.681 nan 8.230 nan 0.000 0.455 196 F N 2.393 122.292 119.950 -0.085 0.000 2.660 196 F HA 0.503 5.030 4.527 0.000 0.000 0.342 196 F C 1.517 177.277 175.800 -0.067 0.000 1.195 196 F CA 0.477 58.436 58.000 -0.068 0.000 1.300 196 F CB -0.333 38.642 39.000 -0.041 0.000 1.616 196 F HN 1.023 nan 8.300 nan 0.000 0.592 202 I N 2.947 123.483 120.570 -0.057 0.000 2.696 202 I HA 0.675 4.846 4.170 0.000 0.000 0.284 202 I C 0.659 176.606 176.117 -0.283 0.000 1.129 202 I CA 0.733 61.934 61.300 -0.165 0.000 1.410 202 I CB 0.883 38.769 38.000 -0.191 0.000 1.399 202 I HN 0.827 nan 8.210 nan 0.000 0.579 203 A N 4.918 127.498 122.820 -0.399 0.000 2.568 203 A HA 0.801 5.121 4.320 0.000 0.000 0.291 203 A C -1.929 175.268 177.584 -0.645 0.000 1.159 203 A CA -0.521 51.236 52.037 -0.467 0.000 0.679 203 A CB 0.878 19.745 19.000 -0.221 0.000 1.285 203 A HN 0.420 nan 8.150 nan 0.000 0.428 204 Y N 0.722 120.907 120.300 -0.192 0.000 2.341 204 Y HA 0.539 5.090 4.550 0.000 0.000 0.338 204 Y C -0.002 175.789 175.900 -0.182 0.000 0.965 204 Y CA -1.039 56.905 58.100 -0.260 0.000 1.108 204 Y CB 1.619 39.769 38.460 -0.516 0.000 1.180 204 Y HN 0.548 nan 8.280 nan 0.000 0.458 205 N N 2.820 121.486 118.700 -0.056 0.000 2.405 205 N HA 0.412 5.152 4.740 0.000 0.000 0.299 205 N C -1.001 174.460 175.510 -0.082 0.000 1.075 205 N CA -0.550 52.457 53.050 -0.071 0.000 0.884 205 N CB 1.633 40.069 38.487 -0.085 0.000 1.194 205 N HN 0.486 nan 8.380 nan 0.000 0.491 206 I N 2.287 122.818 120.570 -0.064 0.000 2.315 206 I HA 0.236 4.406 4.170 0.000 0.000 0.291 206 I C 0.044 176.141 176.117 -0.034 0.000 1.006 206 I CA -0.559 60.706 61.300 -0.058 0.000 1.265 206 I CB 0.830 38.844 38.000 0.024 0.000 1.387 206 I HN 0.043 nan 8.210 nan 0.000 0.475 207 V N 7.309 127.191 119.914 -0.054 0.000 2.481 207 V HA 0.352 4.472 4.120 0.000 0.000 0.286 207 V C 0.239 176.274 176.094 -0.099 0.000 1.042 207 V CA -0.798 61.463 62.300 -0.065 0.000 0.928 207 V CB 1.907 33.687 31.823 -0.072 0.000 0.986 207 V HN 0.650 nan 8.190 nan 0.000 0.462 208 K N 4.946 125.241 120.400 -0.175 0.000 2.358 208 K HA 0.635 4.955 4.320 0.000 0.000 0.260 208 K C -1.301 175.149 176.600 -0.250 0.000 0.956 208 K CA -0.580 55.481 56.287 -0.376 0.000 0.834 208 K CB 1.242 33.460 32.500 -0.469 0.000 1.102 208 K HN 0.636 nan 8.250 nan 0.000 0.431 209 I N 7.294 127.723 120.570 -0.235 0.000 2.330 209 I HA 0.309 4.479 4.170 0.000 0.000 0.289 209 I C -1.919 174.117 176.117 -0.136 0.000 1.001 209 I CA -2.512 58.697 61.300 -0.152 0.000 1.193 209 I CB 1.508 39.440 38.000 -0.113 0.000 1.345 209 I HN 0.546 nan 8.210 nan 0.000 0.461 210 P HA 0.225 nan 4.420 nan 0.000 0.272 210 P C -2.632 174.644 177.300 -0.040 0.000 1.240 210 P CA -1.381 61.676 63.100 -0.073 0.000 0.791 210 P CB -0.353 31.315 31.700 -0.054 0.000 0.978 211 P HA 0.115 nan 4.420 nan 0.000 0.272 211 P C -0.163 177.135 177.300 -0.004 0.000 1.240 211 P CA -0.376 62.723 63.100 -0.002 0.000 0.791 211 P CB 0.153 31.860 31.700 0.010 0.000 0.978 212 L N 1.952 123.177 121.223 0.002 0.000 2.513 212 L HA 0.017 4.357 4.340 0.000 0.000 0.272 212 L C 0.478 177.351 176.870 0.006 0.000 1.187 212 L CA 0.865 55.707 54.840 0.003 0.000 0.895 212 L CB -0.368 41.695 42.059 0.007 0.000 1.147 212 L HN 0.262 nan 8.230 nan 0.000 0.483 213 Q N 3.654 123.457 119.800 0.005 0.000 2.199 213 Q HA 0.376 4.716 4.340 0.000 0.000 0.205 213 Q C 1.036 177.041 176.000 0.009 0.000 1.001 213 Q CA 0.124 55.930 55.803 0.007 0.000 1.019 213 Q CB 0.669 29.410 28.738 0.005 0.000 1.132 213 Q HN 0.798 nan 8.270 nan 0.000 0.530 214 A N 0.513 123.339 122.820 0.009 0.000 1.972 214 A HA -0.203 4.117 4.320 0.000 0.000 0.219 214 A C 1.240 178.830 177.584 0.010 0.000 1.169 214 A CA 2.049 54.092 52.037 0.010 0.000 0.635 214 A CB -0.476 18.530 19.000 0.009 0.000 0.810 214 A HN 0.681 nan 8.150 nan 0.000 0.446 215 D N -0.197 120.209 120.400 0.010 0.000 2.218 215 D HA -0.094 4.546 4.640 0.000 0.000 0.204 215 D C 0.583 176.890 176.300 0.013 0.000 0.976 215 D CA 1.112 55.118 54.000 0.011 0.000 0.853 215 D CB -0.113 40.694 40.800 0.012 0.000 0.939 215 D HN 0.375 nan 8.370 nan 0.000 0.481 216 K N -0.276 120.131 120.400 0.012 0.000 3.341 216 K HA -0.234 4.086 4.320 0.000 0.000 0.305 216 K C -0.065 176.545 176.600 0.016 0.000 1.270 216 K CA 0.506 56.801 56.287 0.013 0.000 0.897 216 K CB -2.106 30.403 32.500 0.014 0.000 1.264 216 K HN 0.465 nan 8.250 nan 0.000 0.468 217 E N 1.837 122.047 120.200 0.016 0.000 2.392 217 E HA -0.018 4.332 4.350 0.000 0.000 0.264 217 E C -0.069 176.541 176.600 0.016 0.000 1.024 217 E CA -0.174 56.238 56.400 0.020 0.000 0.903 217 E CB 0.542 30.253 29.700 0.019 0.000 0.963 217 E HN 0.051 nan 8.360 nan 0.000 0.432 218 D N 5.053 125.466 120.400 0.023 0.000 2.389 218 D HA -0.008 4.632 4.640 0.000 0.000 0.263 218 D C -1.802 174.486 176.300 -0.020 0.000 1.255 218 D CA -1.782 52.225 54.000 0.012 0.000 0.914 218 D CB 1.096 41.912 40.800 0.027 0.000 1.116 218 D HN 0.242 nan 8.370 nan 0.000 0.502 219 P HA -0.108 nan 4.420 nan 0.000 0.219 219 P C 1.552 178.784 177.300 -0.113 0.000 1.146 219 P CA 0.816 63.885 63.100 -0.052 0.000 0.808 219 P CB 0.188 31.865 31.700 -0.038 0.000 0.779 220 I N -0.138 120.317 120.570 -0.190 0.000 2.286 220 I HA -0.246 3.924 4.170 0.000 0.000 0.248 220 I C 2.323 178.198 176.117 -0.403 0.000 1.115 220 I CA 1.799 62.867 61.300 -0.386 0.000 1.392 220 I CB -0.842 36.792 38.000 -0.609 0.000 1.065 220 I HN 0.049 nan 8.210 nan 0.000 0.418 221 S N 0.554 116.132 115.700 -0.204 0.000 2.440 221 S HA -0.143 4.327 4.470 0.000 0.000 0.238 221 S C 1.623 176.266 174.600 0.072 0.000 1.010 221 S CA 0.914 59.160 58.200 0.077 0.000 0.972 221 S CB -0.254 63.033 63.200 0.146 0.000 0.774 221 S HN 0.362 nan 8.310 nan 0.000 0.501 222 K N 1.664 122.058 120.400 -0.010 0.000 2.397 222 K HA 0.335 4.655 4.320 0.000 0.000 0.202 222 K C -0.006 176.577 176.600 -0.029 0.000 1.022 222 K CA -0.054 56.229 56.287 -0.007 0.000 1.141 222 K CB 0.356 32.845 32.500 -0.019 0.000 0.857 222 K HN 0.298 nan 8.250 nan 0.000 0.514 223 S N 2.723 118.397 115.700 -0.044 0.000 2.558 223 S HA -0.016 4.455 4.470 0.000 0.000 0.288 223 S C 0.365 174.950 174.600 -0.025 0.000 1.318 223 S CA 0.188 58.354 58.200 -0.057 0.000 1.056 223 S CB 0.399 63.562 63.200 -0.062 0.000 0.853 223 S HN 0.356 nan 8.310 nan 0.000 0.505 224 E N 0.986 121.157 120.200 -0.047 0.000 2.413 224 E HA 0.443 4.793 4.350 0.000 0.000 0.277 224 E C -1.464 175.110 176.600 -0.043 0.000 0.958 224 E CA -1.017 55.363 56.400 -0.033 0.000 0.779 224 E CB 0.687 30.368 29.700 -0.031 0.000 1.278 224 E HN 0.244 nan 8.360 nan 0.000 0.456 225 I N 2.799 123.350 120.570 -0.032 0.000 2.352 225 I HA 0.042 4.212 4.170 0.000 0.000 0.290 225 I C 1.171 177.272 176.117 -0.027 0.000 1.036 225 I CA -0.372 60.908 61.300 -0.035 0.000 1.336 225 I CB 0.978 38.956 38.000 -0.036 0.000 1.407 225 I HN 0.583 nan 8.210 nan 0.000 0.497 226 V N 7.198 127.104 119.914 -0.014 0.000 2.379 226 V HA 0.068 4.188 4.120 0.000 0.000 0.243 226 V C 0.689 176.774 176.094 -0.016 0.000 1.035 226 V CA 0.896 63.205 62.300 0.015 0.000 1.035 226 V CB 0.379 32.266 31.823 0.107 0.000 0.673 226 V HN 0.619 nan 8.190 nan 0.000 0.457 227 V N -1.252 118.629 119.914 -0.055 0.000 3.264 227 V HA 0.474 4.594 4.120 0.000 0.000 0.294 227 V C -2.025 173.956 176.094 -0.188 0.000 1.429 227 V CA -0.593 61.632 62.300 -0.124 0.000 1.053 227 V CB 2.372 34.096 31.823 -0.165 0.000 1.128 227 V HN 0.473 nan 8.190 nan 0.000 0.452 228 Q N 1.956 121.611 119.800 -0.242 0.000 2.323 228 Q HA 0.607 4.947 4.340 0.000 0.000 0.271 228 Q C -2.136 173.650 176.000 -0.358 0.000 1.048 228 Q CA -0.519 55.151 55.803 -0.222 0.000 0.792 228 Q CB 1.997 30.653 28.738 -0.138 0.000 1.280 228 Q HN 0.636 nan 8.270 nan 0.000 0.441 229 F N 4.464 124.317 119.950 -0.162 0.000 2.422 229 F HA 0.495 5.022 4.527 0.000 0.000 0.333 229 F C -1.803 173.847 175.800 -0.249 0.000 1.095 229 F CA -1.959 55.864 58.000 -0.294 0.000 1.038 229 F CB 1.140 40.035 39.000 -0.176 0.000 1.156 229 F HN 0.445 nan 8.300 nan 0.000 0.483 230 P HA 0.069 nan 4.420 nan 0.000 0.274 230 P C -0.755 176.602 177.300 0.095 0.000 1.237 230 P CA -0.357 62.684 63.100 -0.099 0.000 0.793 230 P CB 1.302 32.924 31.700 -0.130 0.000 0.977 231 C N 1.607 120.937 119.300 0.051 0.000 2.366 231 C HA 0.299 4.759 4.460 0.000 0.000 0.345 231 C C 2.348 177.376 174.990 0.065 0.000 1.209 231 C CA 0.275 59.353 59.018 0.101 0.000 2.050 231 C CB 0.258 27.904 27.740 -0.156 0.000 2.359 231 C HN 0.742 nan 8.230 nan 0.000 0.527 232 S N 1.758 117.430 115.700 -0.048 0.000 2.423 232 S HA -0.049 4.421 4.470 0.000 0.000 0.231 232 S C 0.250 174.722 174.600 -0.213 0.000 1.014 232 S CA 1.018 58.998 58.200 -0.367 0.000 0.965 232 S CB -0.142 62.361 63.200 -1.162 0.000 0.785 232 S HN 0.886 nan 8.310 nan 0.000 0.495 233 D N 0.167 120.471 120.400 -0.160 0.000 2.629 233 D HA 0.308 4.949 4.640 0.000 0.000 0.250 233 D C 0.645 176.842 176.300 -0.171 0.000 1.126 233 D CA -0.647 53.268 54.000 -0.141 0.000 0.852 233 D CB 1.780 42.510 40.800 -0.117 0.000 1.335 233 D HN 0.044 nan 8.370 nan 0.000 0.518 234 R N 2.463 122.797 120.500 -0.277 0.000 2.103 234 R HA -0.145 4.195 4.340 0.000 0.000 0.242 234 R C 0.729 176.764 176.300 -0.441 0.000 1.142 234 R CA 1.753 57.576 56.100 -0.462 0.000 0.960 234 R CB 0.035 29.865 30.300 -0.783 0.000 0.858 234 R HN 0.365 nan 8.270 nan 0.000 0.439 235 F N -0.617 119.312 119.950 -0.035 0.000 2.682 235 F HA 0.329 4.856 4.527 0.000 0.000 0.308 235 F C -0.244 175.528 175.800 -0.048 0.000 1.093 235 F CA -0.057 57.926 58.000 -0.028 0.000 1.244 235 F CB 0.686 39.676 39.000 -0.017 0.000 1.052 235 F HN -0.293 nan 8.300 nan 0.000 0.573 236 K N 2.408 122.841 120.400 0.056 0.000 2.621 236 K HA 0.289 4.609 4.320 0.000 0.000 0.233 236 K C -2.837 173.741 176.600 -0.037 0.000 0.972 236 K CA -1.859 54.433 56.287 0.008 0.000 0.988 236 K CB 1.819 34.321 32.500 0.003 0.000 1.187 236 K HN -0.213 nan 8.250 nan 0.000 0.471 237 P HA 0.047 nan 4.420 nan 0.000 0.271 237 P C -0.417 176.958 177.300 0.124 0.000 1.218 237 P CA -0.213 62.871 63.100 -0.027 0.000 0.780 237 P CB 1.043 32.660 31.700 -0.139 0.000 0.901 238 S N 1.246 117.123 115.700 0.295 0.000 2.593 238 S HA 0.098 4.568 4.470 0.000 0.000 0.269 238 S C -0.119 174.643 174.600 0.270 0.000 1.334 238 S CA -0.190 58.133 58.200 0.204 0.000 1.015 238 S CB -0.176 63.095 63.200 0.118 0.000 0.912 238 S HN 0.423 nan 8.310 nan 0.000 0.541 239 Y N 2.311 122.686 120.300 0.125 0.000 2.544 239 Y HA 0.339 4.889 4.550 0.000 0.000 0.330 239 Y C -0.604 175.407 175.900 0.184 0.000 1.136 239 Y CA -0.305 57.916 58.100 0.201 0.000 1.417 239 Y CB 0.075 38.670 38.460 0.225 0.000 1.229 239 Y HN 0.271 nan 8.280 nan 0.000 0.532 240 V N 7.766 127.435 119.914 -0.409 0.000 2.483 240 V HA 0.158 4.278 4.120 0.000 0.000 0.297 240 V C -0.162 175.677 176.094 -0.424 0.000 1.027 240 V CA -0.605 61.529 62.300 -0.276 0.000 0.855 240 V CB 1.284 33.073 31.823 -0.056 0.000 0.995 240 V HN 0.935 nan 8.190 nan 0.000 0.424 241 H N 2.747 121.623 119.070 -0.324 0.000 2.615 241 H HA 0.383 4.939 4.556 0.000 0.000 0.275 241 H C 0.915 176.335 175.328 0.153 0.000 0.981 241 H CA 0.979 56.971 56.048 -0.093 0.000 1.252 241 H CB 0.845 30.669 29.762 0.104 0.000 1.447 241 H HN 0.791 nan 8.280 nan 0.000 0.498 242 S N -1.104 114.743 115.700 0.246 0.000 2.672 242 S HA 0.502 4.972 4.470 0.000 0.000 0.271 242 S C -1.331 173.520 174.600 0.417 0.000 1.171 242 S CA -0.395 57.982 58.200 0.295 0.000 0.817 242 S CB 1.829 65.142 63.200 0.188 0.000 1.150 242 S HN 0.325 nan 8.310 nan 0.000 0.478 243 F N -1.439 118.499 119.950 -0.020 0.000 2.741 243 F HA 0.914 5.442 4.527 0.000 0.000 0.313 243 F C -0.391 175.113 175.800 -0.493 0.000 1.153 243 F CA -0.545 57.272 58.000 -0.306 0.000 0.931 243 F CB 0.811 39.792 39.000 -0.031 0.000 1.335 243 F HN 0.944 nan 8.300 nan 0.000 0.460 244 G N 0.967 109.376 108.800 -0.651 0.000 2.400 244 G HA2 0.666 4.626 3.960 0.000 0.000 0.333 244 G HA3 0.666 4.626 3.960 0.000 0.000 0.333 244 G C -2.372 172.315 174.900 -0.354 0.000 1.143 244 G CA -0.920 43.894 45.100 -0.476 0.000 0.914 244 G HN 0.928 nan 8.290 nan 0.000 0.480 245 L N 1.347 122.225 121.223 -0.576 0.000 2.455 245 L HA 0.766 5.106 4.340 0.000 0.000 0.264 245 L C 0.290 176.966 176.870 -0.323 0.000 0.968 245 L CA -0.312 54.248 54.840 -0.467 0.000 0.827 245 L CB 2.336 43.945 42.059 -0.750 0.000 1.317 245 L HN 0.870 nan 8.230 nan 0.000 0.407 246 T N 0.835 115.296 114.554 -0.155 0.000 2.858 246 T HA 0.645 4.995 4.350 0.000 0.000 0.285 246 T C -2.357 172.282 174.700 -0.101 0.000 1.052 246 T CA -1.723 60.330 62.100 -0.079 0.000 1.009 246 T CB 1.602 70.506 68.868 0.060 0.000 1.241 246 T HN 0.368 nan 8.240 nan 0.000 0.542 247 P HA 0.022 nan 4.420 nan 0.000 0.216 247 P C 0.973 178.194 177.300 -0.131 0.000 1.150 247 P CA 1.048 64.095 63.100 -0.089 0.000 0.837 247 P CB 0.056 31.721 31.700 -0.060 0.000 0.786 248 N N -3.156 115.447 118.700 -0.161 0.000 2.250 248 N HA 0.082 4.822 4.740 0.000 0.000 0.190 248 N C -0.153 174.926 175.510 -0.719 0.000 1.116 248 N CA 0.406 53.203 53.050 -0.422 0.000 0.881 248 N CB 0.526 38.716 38.487 -0.494 0.000 1.006 248 N HN 0.226 nan 8.380 nan 0.000 0.491 249 Y N -0.146 120.134 120.300 -0.034 0.000 2.581 249 Y HA 0.551 5.101 4.550 0.000 0.000 0.345 249 Y C -0.389 175.513 175.900 0.004 0.000 1.036 249 Y CA -0.841 57.261 58.100 0.002 0.000 1.042 249 Y CB 1.779 40.252 38.460 0.021 0.000 1.289 249 Y HN -0.291 nan 8.280 nan 0.000 0.471 250 I N 2.265 123.005 120.570 0.283 0.000 2.433 250 I HA 0.578 4.749 4.170 0.000 0.000 0.292 250 I C -1.163 175.198 176.117 0.407 0.000 1.001 250 I CA -1.019 60.468 61.300 0.311 0.000 1.119 250 I CB 1.751 39.979 38.000 0.379 0.000 1.289 250 I HN 0.201 nan 8.210 nan 0.000 0.438 251 V N 6.215 126.308 119.914 0.297 0.000 2.487 251 V HA 0.424 4.544 4.120 0.000 0.000 0.298 251 V C -0.929 175.279 176.094 0.190 0.000 1.028 251 V CA -0.664 61.764 62.300 0.213 0.000 0.860 251 V CB 1.825 33.718 31.823 0.118 0.000 0.991 251 V HN 0.475 nan 8.190 nan 0.000 0.427 252 F N 5.766 125.630 119.950 -0.143 0.000 2.507 252 F HA 0.801 5.328 4.527 0.000 0.000 0.325 252 F C -0.798 174.940 175.800 -0.103 0.000 1.116 252 F CA -1.106 56.721 58.000 -0.288 0.000 0.930 252 F CB 1.958 40.336 39.000 -1.036 0.000 1.146 252 F HN 0.234 nan 8.300 nan 0.000 0.447 253 V N 5.761 125.298 119.914 -0.629 0.000 2.350 253 V HA 0.291 4.411 4.120 0.000 0.000 0.285 253 V C -0.463 175.076 176.094 -0.925 0.000 1.014 253 V CA -0.755 61.192 62.300 -0.589 0.000 0.831 253 V CB 1.267 32.969 31.823 -0.201 0.000 1.000 253 V HN 0.786 nan 8.190 nan 0.000 0.433 254 E N 3.771 123.432 120.200 -0.898 0.000 2.081 254 E HA 0.418 4.768 4.350 0.000 0.000 0.281 254 E C 0.151 176.509 176.600 -0.404 0.000 0.986 254 E CA -0.354 55.650 56.400 -0.661 0.000 0.796 254 E CB 0.978 30.455 29.700 -0.372 0.000 1.085 254 E HN 0.843 nan 8.360 nan 0.000 0.398 255 T N 1.084 115.444 114.554 -0.324 0.000 2.912 255 T HA 0.389 4.739 4.350 0.000 0.000 0.280 255 T C -1.817 172.753 174.700 -0.216 0.000 0.989 255 T CA -1.825 60.087 62.100 -0.312 0.000 0.995 255 T CB 1.425 70.134 68.868 -0.265 0.000 1.077 255 T HN 0.232 nan 8.240 nan 0.000 0.531 256 P HA 0.097 nan 4.420 nan 0.000 0.239 256 P C 0.093 177.355 177.300 -0.062 0.000 1.184 256 P CA 0.013 63.046 63.100 -0.112 0.000 0.760 256 P CB -0.285 31.397 31.700 -0.030 0.000 0.884 257 V N 1.879 121.762 119.914 -0.052 0.000 2.405 257 V HA 0.132 4.253 4.120 0.000 0.000 0.264 257 V C 0.712 176.804 176.094 -0.004 0.000 1.048 257 V CA 0.190 62.448 62.300 -0.069 0.000 0.966 257 V CB 0.153 31.844 31.823 -0.219 0.000 1.015 257 V HN -0.033 nan 8.190 nan 0.000 0.477 258 K N 4.637 125.039 120.400 0.004 0.000 2.259 258 K HA 0.634 4.955 4.320 0.000 0.000 0.249 258 K C -0.687 175.876 176.600 -0.062 0.000 0.942 258 K CA -0.753 55.530 56.287 -0.006 0.000 0.816 258 K CB 2.796 35.273 32.500 -0.039 0.000 1.155 258 K HN 0.470 nan 8.250 nan 0.000 0.428 259 I N 2.622 123.112 120.570 -0.134 0.000 2.307 259 I HA 0.122 4.292 4.170 0.000 0.000 0.289 259 I C 0.816 176.836 176.117 -0.162 0.000 1.021 259 I CA -0.559 60.557 61.300 -0.308 0.000 1.224 259 I CB 0.819 38.659 38.000 -0.268 0.000 1.376 259 I HN 0.438 nan 8.210 nan 0.000 0.470 274 N N -1.116 117.560 118.700 -0.040 0.000 2.966 274 N HA 0.604 5.344 4.740 0.000 0.000 0.314 274 N C 0.230 175.675 175.510 -0.107 0.000 1.397 274 N CA -0.605 52.421 53.050 -0.040 0.000 0.776 274 N CB 0.027 38.563 38.487 0.083 0.000 1.576 274 N HN 0.451 nan 8.380 nan 0.000 0.592 275 Y N -0.965 119.304 120.300 -0.052 0.000 2.200 275 Y HA -0.061 4.489 4.550 0.000 0.000 0.290 275 Y C 2.412 178.296 175.900 -0.027 0.000 1.137 275 Y CA 1.497 59.580 58.100 -0.029 0.000 1.163 275 Y CB -0.363 38.155 38.460 0.097 0.000 0.988 275 Y HN 0.551 nan 8.280 nan 0.000 0.518 276 M N 0.686 120.176 119.600 -0.184 0.000 2.149 276 M HA -0.218 4.262 4.480 0.000 0.000 0.261 276 M C 1.246 177.682 176.300 0.227 0.000 1.064 276 M CA 1.772 57.033 55.300 -0.064 0.000 1.102 276 M CB -0.503 31.881 32.600 -0.360 0.000 1.369 276 M HN 0.074 nan 8.290 nan 0.000 0.408 277 D N -0.567 119.890 120.400 0.095 0.000 2.311 277 D HA -0.146 4.494 4.640 0.000 0.000 0.212 277 D C 1.769 178.112 176.300 0.072 0.000 0.972 277 D CA 1.393 55.440 54.000 0.079 0.000 0.887 277 D CB -0.512 40.298 40.800 0.018 0.000 0.915 277 D HN 0.498 nan 8.370 nan 0.000 0.497 278 C N -0.103 119.223 119.300 0.042 0.000 2.673 278 C HA 0.158 4.618 4.460 0.000 0.000 0.264 278 C C 0.879 175.783 174.990 -0.143 0.000 1.304 278 C CA -0.802 58.162 59.018 -0.090 0.000 1.727 278 C CB -1.275 26.348 27.740 -0.196 0.000 1.932 278 C HN 0.012 nan 8.230 nan 0.000 0.563 279 F N 2.686 122.657 119.950 0.036 0.000 2.429 279 F HA 0.369 4.896 4.527 0.000 0.000 0.348 279 F C 0.728 176.537 175.800 0.016 0.000 1.109 279 F CA 0.112 58.115 58.000 0.005 0.000 1.232 279 F CB 0.489 39.501 39.000 0.019 0.000 1.157 279 F HN 0.314 nan 8.300 nan 0.000 0.564 280 E N -0.186 120.106 120.200 0.154 0.000 2.433 280 E HA 0.582 4.932 4.350 0.000 0.000 0.278 280 E C -1.725 174.913 176.600 0.063 0.000 0.976 280 E CA -1.170 55.293 56.400 0.104 0.000 0.793 280 E CB 1.759 31.487 29.700 0.046 0.000 1.311 280 E HN 0.341 nan 8.360 nan 0.000 0.460 281 S N 1.223 116.957 115.700 0.057 0.000 2.462 281 S HA 0.275 4.745 4.470 0.000 0.000 0.294 281 S C -0.511 173.993 174.600 -0.161 0.000 1.144 281 S CA -0.825 57.377 58.200 0.003 0.000 1.088 281 S CB 0.715 64.016 63.200 0.170 0.000 1.009 281 S HN 0.508 nan 8.310 nan 0.000 0.484 282 N N 2.504 121.082 118.700 -0.203 0.000 2.420 282 N HA 0.094 4.834 4.740 0.000 0.000 0.249 282 N C 0.652 175.892 175.510 -0.450 0.000 1.033 282 N CA -0.116 52.783 53.050 -0.251 0.000 0.944 282 N CB 0.704 39.083 38.487 -0.180 0.000 1.113 282 N HN 0.626 nan 8.380 nan 0.000 0.502 283 E N 1.255 121.128 120.200 -0.545 0.000 2.208 283 E HA -0.097 4.253 4.350 0.000 0.000 0.193 283 E C 0.867 177.297 176.600 -0.283 0.000 0.988 283 E CA 1.287 57.213 56.400 -0.790 0.000 0.828 283 E CB 0.282 29.667 29.700 -0.524 0.000 0.763 283 E HN 0.778 nan 8.360 nan 0.000 0.478 284 T N -1.909 112.568 114.554 -0.128 0.000 2.985 284 T HA 0.087 4.438 4.350 0.000 0.000 0.254 284 T C 1.921 176.671 174.700 0.083 0.000 1.021 284 T CA -0.102 62.005 62.100 0.012 0.000 0.957 284 T CB -0.078 68.804 68.868 0.023 0.000 1.047 284 T HN 0.138 nan 8.240 nan 0.000 0.511 285 M N 1.017 120.642 119.600 0.043 0.000 2.349 285 M HA 0.402 4.882 4.480 0.000 0.000 0.266 285 M C 1.720 178.159 176.300 0.233 0.000 1.076 285 M CA 1.045 56.426 55.300 0.134 0.000 1.126 285 M CB -1.011 31.523 32.600 -0.111 0.000 1.392 285 M HN 0.347 nan 8.290 nan 0.000 0.440 286 G N 1.078 109.966 108.800 0.148 0.000 2.566 286 G HA2 -0.256 3.705 3.960 0.000 0.000 0.280 286 G HA3 -0.256 3.705 3.960 0.000 0.000 0.280 286 G C -0.429 174.471 174.900 -0.000 0.000 1.225 286 G CA -0.019 45.166 45.100 0.142 0.000 0.966 286 G HN 0.480 nan 8.290 nan 0.000 0.560 287 V N 0.255 120.132 119.914 -0.062 0.000 2.448 287 V HA 0.607 4.727 4.120 0.000 0.000 0.295 287 V C -0.711 175.414 176.094 0.052 0.000 1.025 287 V CA -0.405 61.754 62.300 -0.234 0.000 0.859 287 V CB 1.602 32.989 31.823 -0.727 0.000 0.988 287 V HN 0.563 nan 8.190 nan 0.000 0.431 288 W N 5.479 126.590 121.300 -0.316 0.000 2.391 288 W HA 0.734 5.394 4.660 0.000 0.000 0.311 288 W C -0.660 175.571 176.519 -0.480 0.000 1.087 288 W CA -1.236 55.911 57.345 -0.330 0.000 1.209 288 W CB 0.962 30.289 29.460 -0.221 0.000 1.273 288 W HN 0.273 nan 8.180 nan 0.000 0.482 289 L N 4.669 125.737 121.223 -0.257 0.000 2.325 289 L HA 0.479 4.819 4.340 0.000 0.000 0.278 289 L C 0.120 176.855 176.870 -0.225 0.000 1.023 289 L CA -0.619 54.061 54.840 -0.267 0.000 0.811 289 L CB 1.055 42.970 42.059 -0.241 0.000 1.249 289 L HN 0.279 nan 8.230 nan 0.000 0.431 290 H N 3.267 122.395 119.070 0.096 0.000 2.679 290 H HA 0.613 5.169 4.556 0.000 0.000 0.360 290 H C -0.980 174.566 175.328 0.363 0.000 1.105 290 H CA -0.441 55.816 56.048 0.348 0.000 1.196 290 H CB 2.484 32.479 29.762 0.388 0.000 1.636 290 H HN 0.415 nan 8.280 nan 0.000 0.531 291 I N 1.385 122.310 120.570 0.592 0.000 2.646 291 I HA 0.591 4.762 4.170 0.000 0.000 0.299 291 I C -0.263 176.175 176.117 0.535 0.000 1.036 291 I CA -0.885 60.707 61.300 0.485 0.000 1.074 291 I CB 2.150 40.283 38.000 0.222 0.000 1.258 291 I HN 0.537 nan 8.210 nan 0.000 0.430 292 A N 3.277 126.408 122.820 0.519 0.000 2.414 292 A HA 0.438 4.758 4.320 0.000 0.000 0.306 292 A C -1.118 176.621 177.584 0.259 0.000 1.054 292 A CA -0.578 51.620 52.037 0.268 0.000 0.724 292 A CB 1.471 20.490 19.000 0.032 0.000 1.267 292 A HN 0.694 nan 8.150 nan 0.000 0.418 293 D N 1.797 122.283 120.400 0.143 0.000 2.358 293 D HA 0.042 4.682 4.640 0.000 0.000 0.258 293 D C 0.913 177.178 176.300 -0.059 0.000 1.223 293 D CA 0.236 54.230 54.000 -0.010 0.000 0.886 293 D CB 0.996 41.784 40.800 -0.020 0.000 1.120 293 D HN 0.605 nan 8.370 nan 0.000 0.482 294 K N 3.657 123.978 120.400 -0.130 0.000 2.025 294 K HA -0.125 4.196 4.320 0.000 0.000 0.207 294 K C 1.465 178.035 176.600 -0.049 0.000 1.049 294 K CA 0.866 57.103 56.287 -0.083 0.000 0.933 294 K CB 0.275 32.685 32.500 -0.150 0.000 0.714 294 K HN 0.295 nan 8.250 nan 0.000 0.438 295 K N -0.013 120.329 120.400 -0.096 0.000 2.103 295 K HA -0.049 4.271 4.320 0.000 0.000 0.204 295 K C 2.031 178.609 176.600 -0.035 0.000 1.052 295 K CA 1.035 57.289 56.287 -0.056 0.000 0.945 295 K CB 0.066 32.517 32.500 -0.082 0.000 0.722 295 K HN 0.071 nan 8.250 nan 0.000 0.443 296 R N 0.905 121.375 120.500 -0.049 0.000 2.310 296 R HA 0.096 4.436 4.340 0.000 0.000 0.202 296 R C -0.271 176.020 176.300 -0.014 0.000 0.933 296 R CA 0.109 56.192 56.100 -0.027 0.000 1.054 296 R CB 0.129 30.411 30.300 -0.030 0.000 0.985 296 R HN 0.063 nan 8.270 nan 0.000 0.489 297 K N 1.083 121.476 120.400 -0.012 0.000 3.257 297 K HA -0.219 4.101 4.320 0.000 0.000 0.270 297 K C -0.605 175.988 176.600 -0.012 0.000 0.984 297 K CA 0.783 57.066 56.287 -0.006 0.000 0.739 297 K CB -1.035 31.466 32.500 0.002 0.000 1.351 297 K HN 0.135 nan 8.250 nan 0.000 0.463 298 K N 1.299 121.695 120.400 -0.007 0.000 2.471 298 K HA 0.235 4.555 4.320 0.000 0.000 0.252 298 K C -0.886 175.735 176.600 0.036 0.000 0.938 298 K CA -0.917 55.378 56.287 0.014 0.000 0.796 298 K CB 0.883 33.391 32.500 0.013 0.000 1.161 298 K HN 0.124 nan 8.250 nan 0.000 0.425 299 Y N 4.585 124.832 120.300 -0.088 0.000 2.712 299 Y HA 0.111 4.661 4.550 0.000 0.000 0.333 299 Y C -0.492 175.439 175.900 0.052 0.000 1.225 299 Y CA 0.253 58.318 58.100 -0.058 0.000 1.499 299 Y CB 0.316 38.736 38.460 -0.067 0.000 1.288 299 Y HN 0.437 nan 8.280 nan 0.000 0.575 300 I N 6.353 126.577 120.570 -0.575 0.000 2.315 300 I HA 0.100 4.271 4.170 0.000 0.000 0.291 300 I C 0.203 175.847 176.117 -0.788 0.000 1.006 300 I CA -0.481 60.544 61.300 -0.458 0.000 1.265 300 I CB 0.778 38.693 38.000 -0.141 0.000 1.387 300 I HN 0.571 nan 8.210 nan 0.000 0.475 301 N N 5.830 124.271 118.700 -0.431 0.000 3.303 301 N HA 0.094 4.835 4.740 0.000 0.000 0.304 301 N C -0.925 174.464 175.510 -0.201 0.000 1.302 301 N CA -0.043 52.860 53.050 -0.245 0.000 1.213 301 N CB -0.354 38.129 38.487 -0.007 0.000 1.481 301 N HN 0.421 nan 8.380 nan 0.000 0.546 302 N N 0.759 119.286 118.700 -0.288 0.000 2.424 302 N HA 0.155 4.895 4.740 0.000 0.000 0.271 302 N C -0.479 174.693 175.510 -0.564 0.000 0.985 302 N CA -0.183 52.583 53.050 -0.472 0.000 0.921 302 N CB 1.144 39.243 38.487 -0.648 0.000 1.149 302 N HN 0.135 nan 8.380 nan 0.000 0.492 303 K N 2.843 122.948 120.400 -0.491 0.000 2.187 303 K HA 0.171 4.491 4.320 0.000 0.000 0.242 303 K C -0.625 175.697 176.600 -0.464 0.000 1.179 303 K CA -0.266 55.768 56.287 -0.422 0.000 1.097 303 K CB -0.106 32.191 32.500 -0.338 0.000 1.634 303 K HN 0.421 nan 8.250 nan 0.000 0.335 304 Y N 1.491 121.644 120.300 -0.245 0.000 2.377 304 Y HA 0.193 4.743 4.550 0.000 0.000 0.330 304 Y C 0.781 176.490 175.900 -0.317 0.000 1.108 304 Y CA -0.355 57.601 58.100 -0.241 0.000 1.308 304 Y CB 0.645 38.972 38.460 -0.221 0.000 1.216 304 Y HN 0.137 nan 8.280 nan 0.000 0.518 305 R N 1.307 121.715 120.500 -0.153 0.000 2.725 305 R HA 0.715 5.055 4.340 0.000 0.000 0.277 305 R C -0.671 175.283 176.300 -0.577 0.000 0.987 305 R CA -0.804 55.155 56.100 -0.234 0.000 0.901 305 R CB 2.294 32.559 30.300 -0.058 0.000 1.207 305 R HN 0.729 nan 8.270 nan 0.000 0.463 306 T N -0.770 113.401 114.554 -0.638 0.000 2.665 306 T HA 0.302 4.653 4.350 0.000 0.000 0.303 306 T C -0.707 173.766 174.700 -0.378 0.000 1.334 306 T CA -0.336 61.124 62.100 -1.065 0.000 1.011 306 T CB 1.061 69.567 68.868 -0.604 0.000 1.573 306 T HN 0.656 nan 8.240 nan 0.000 0.492 307 S N 2.029 117.698 115.700 -0.052 0.000 2.614 307 S HA 0.571 5.041 4.470 0.000 0.000 0.265 307 S C -2.600 172.123 174.600 0.205 0.000 1.303 307 S CA -0.916 57.461 58.200 0.294 0.000 1.000 307 S CB 0.366 63.809 63.200 0.404 0.000 0.935 307 S HN 0.600 nan 8.310 nan 0.000 0.551 308 P HA 0.371 nan 4.420 nan 0.000 0.276 308 P C -0.934 176.509 177.300 0.238 0.000 1.235 308 P CA -0.183 63.011 63.100 0.157 0.000 0.772 308 P CB -0.125 31.774 31.700 0.333 0.000 0.871 309 F N -0.670 119.349 119.950 0.116 0.000 2.668 309 F HA 0.472 4.999 4.527 0.000 0.000 0.309 309 F C -0.885 174.963 175.800 0.080 0.000 1.117 309 F CA -1.307 56.762 58.000 0.115 0.000 0.951 309 F CB 0.931 39.989 39.000 0.097 0.000 1.323 309 F HN 0.102 nan 8.300 nan 0.000 0.451 310 N N 1.159 120.066 118.700 0.345 0.000 2.529 310 N HA 0.557 5.297 4.740 0.000 0.000 0.278 310 N C -1.736 173.846 175.510 0.121 0.000 1.146 310 N CA -0.580 52.533 53.050 0.106 0.000 0.980 310 N CB 1.961 40.497 38.487 0.083 0.000 1.124 310 N HN 0.619 nan 8.380 nan 0.000 0.458 311 L N 2.478 123.547 121.223 -0.256 0.000 2.409 311 L HA 0.407 4.747 4.340 0.000 0.000 0.272 311 L C -1.055 175.417 176.870 -0.664 0.000 0.980 311 L CA -0.230 54.476 54.840 -0.223 0.000 0.826 311 L CB 1.183 43.259 42.059 0.028 0.000 1.268 311 L HN 0.457 nan 8.230 nan 0.000 0.407 312 F N 1.433 121.429 119.950 0.077 0.000 2.480 312 F HA 0.343 4.870 4.527 0.000 0.000 0.280 312 F C 0.424 176.094 175.800 -0.216 0.000 1.002 312 F CA 0.006 57.854 58.000 -0.252 0.000 1.325 312 F CB -0.096 38.551 39.000 -0.588 0.000 1.134 312 F HN 0.447 nan 8.300 nan 0.000 0.646 313 H N -0.529 118.688 119.070 0.245 0.000 2.638 313 H HA 0.271 4.827 4.556 0.000 0.000 0.317 313 H C -0.500 174.890 175.328 0.103 0.000 1.006 313 H CA -0.654 55.479 56.048 0.142 0.000 1.222 313 H CB 0.474 30.290 29.762 0.091 0.000 1.419 313 H HN 0.050 nan 8.280 nan 0.000 0.489 314 H N 3.090 122.250 119.070 0.150 0.000 2.897 314 H HA -0.016 4.540 4.556 0.000 0.000 0.347 314 H C 0.941 176.343 175.328 0.124 0.000 1.068 314 H CA 0.684 56.803 56.048 0.118 0.000 1.426 314 H CB 1.709 31.527 29.762 0.093 0.000 1.410 314 H HN 0.677 nan 8.280 nan 0.000 0.597 315 I N 1.448 122.149 120.570 0.220 0.000 2.499 315 I HA -0.073 4.097 4.170 0.000 0.000 0.243 315 I C 0.675 176.864 176.117 0.121 0.000 1.085 315 I CA 0.633 62.049 61.300 0.194 0.000 1.422 315 I CB 0.189 38.316 38.000 0.212 0.000 1.165 315 I HN 0.478 nan 8.210 nan 0.000 0.440 316 N N -1.088 117.660 118.700 0.080 0.000 3.127 316 N HA 0.326 5.067 4.740 0.000 0.000 0.239 316 N C -1.587 173.952 175.510 0.048 0.000 1.407 316 N CA -0.294 52.714 53.050 -0.069 0.000 0.891 316 N CB 1.878 39.977 38.487 -0.646 0.000 1.447 316 N HN -0.129 nan 8.380 nan 0.000 0.507 317 T N 1.230 115.805 114.554 0.035 0.000 2.933 317 T HA 0.656 5.006 4.350 0.000 0.000 0.305 317 T C -1.519 173.266 174.700 0.141 0.000 1.092 317 T CA -0.475 61.661 62.100 0.060 0.000 1.008 317 T CB 0.915 69.791 68.868 0.014 0.000 1.102 317 T HN 0.508 nan 8.240 nan 0.000 0.469 318 Y N -0.703 119.619 120.300 0.037 0.000 2.725 318 Y HA 0.766 5.316 4.550 0.000 0.000 0.333 318 Y C -1.348 174.593 175.900 0.069 0.000 1.242 318 Y CA -1.443 56.684 58.100 0.045 0.000 1.059 318 Y CB 0.959 39.461 38.460 0.070 0.000 1.306 318 Y HN 0.488 nan 8.280 nan 0.000 0.454 319 E N 1.042 121.431 120.200 0.316 0.000 2.175 319 E HA 0.361 4.711 4.350 0.000 0.000 0.278 319 E C -1.663 175.123 176.600 0.310 0.000 0.969 319 E CA -0.820 55.707 56.400 0.213 0.000 0.796 319 E CB 1.578 31.393 29.700 0.192 0.000 1.104 319 E HN 0.509 nan 8.360 nan 0.000 0.395 320 D N 2.088 122.638 120.400 0.250 0.000 2.479 320 D HA 0.198 4.838 4.640 0.000 0.000 0.246 320 D C -0.429 176.120 176.300 0.415 0.000 1.336 320 D CA -0.253 53.951 54.000 0.339 0.000 0.967 320 D CB 0.167 41.180 40.800 0.354 0.000 1.275 320 D HN 0.568 nan 8.370 nan 0.000 0.577 321 H N 1.026 120.205 119.070 0.182 0.000 1.452 321 H HA -0.212 4.344 4.556 0.000 0.000 0.090 321 H C 0.315 175.701 175.328 0.095 0.000 1.001 321 H CA 1.545 57.689 56.048 0.161 0.000 1.901 321 H CB -0.396 29.495 29.762 0.215 0.000 2.257 321 H HN 0.377 nan 8.280 nan 0.000 0.961 322 E N 1.663 121.948 120.200 0.141 0.000 2.311 322 E HA 0.222 4.572 4.350 0.000 0.000 0.198 322 E C -0.620 175.611 176.600 -0.616 0.000 1.115 322 E CA 0.218 56.454 56.400 -0.273 0.000 1.140 322 E CB -0.366 29.132 29.700 -0.337 0.000 1.204 322 E HN 0.153 nan 8.360 nan 0.000 0.446 323 F N -0.383 119.568 119.950 0.002 0.000 2.576 323 F HA 0.412 4.939 4.527 0.000 0.000 0.313 323 F C 0.137 175.862 175.800 -0.125 0.000 1.078 323 F CA -0.903 57.056 58.000 -0.068 0.000 0.921 323 F CB 1.487 40.457 39.000 -0.051 0.000 1.232 323 F HN -0.233 nan 8.300 nan 0.000 0.459 324 L N 4.208 125.419 121.223 -0.021 0.000 2.272 324 L HA 0.439 4.779 4.340 0.000 0.000 0.289 324 L C -0.823 175.957 176.870 -0.150 0.000 1.032 324 L CA -0.761 54.003 54.840 -0.127 0.000 0.810 324 L CB 0.895 42.826 42.059 -0.212 0.000 1.205 324 L HN 0.368 nan 8.230 nan 0.000 0.422 325 I N 5.208 125.595 120.570 -0.305 0.000 2.312 325 I HA 0.203 4.374 4.170 0.000 0.000 0.291 325 I C 0.047 176.023 176.117 -0.235 0.000 1.031 325 I CA -0.401 60.663 61.300 -0.393 0.000 1.293 325 I CB 1.176 38.603 38.000 -0.954 0.000 1.403 325 I HN 0.137 nan 8.210 nan 0.000 0.484 326 V N 5.982 125.842 119.914 -0.089 0.000 2.304 326 V HA 0.319 4.439 4.120 0.000 0.000 0.278 326 V C -0.436 175.693 176.094 0.059 0.000 1.018 326 V CA -0.708 61.603 62.300 0.019 0.000 0.814 326 V CB 1.517 33.360 31.823 0.035 0.000 1.021 326 V HN 0.540 nan 8.190 nan 0.000 0.440 327 D N 5.180 125.636 120.400 0.093 0.000 2.233 327 D HA 0.686 5.326 4.640 0.000 0.000 0.240 327 D C -0.417 175.918 176.300 0.060 0.000 1.074 327 D CA 0.035 54.086 54.000 0.085 0.000 0.838 327 D CB 2.062 42.976 40.800 0.191 0.000 1.124 327 D HN 0.333 nan 8.370 nan 0.000 0.475 328 L N 1.064 122.281 121.223 -0.010 0.000 2.388 328 L HA 0.449 4.789 4.340 0.000 0.000 0.264 328 L C -0.586 176.255 176.870 -0.048 0.000 0.998 328 L CA -1.016 53.786 54.840 -0.063 0.000 0.817 328 L CB 2.382 44.357 42.059 -0.139 0.000 1.338 328 L HN 0.284 nan 8.230 nan 0.000 0.414 329 C N 1.637 120.946 119.300 0.016 0.000 2.227 329 C HA 0.406 4.866 4.460 0.000 0.000 0.333 329 C C 0.584 175.551 174.990 -0.039 0.000 1.145 329 C CA -0.763 58.272 59.018 0.028 0.000 1.643 329 C CB -1.064 26.786 27.740 0.184 0.000 2.185 329 C HN 0.684 nan 8.230 nan 0.000 0.497 330 C N 2.232 121.420 119.300 -0.187 0.000 2.351 330 C HA 0.604 5.064 4.460 0.000 0.000 0.359 330 C C -0.447 174.432 174.990 -0.185 0.000 1.193 330 C CA -0.579 58.331 59.018 -0.181 0.000 2.270 330 C CB 0.464 27.901 27.740 -0.504 0.000 2.369 330 C HN 0.883 nan 8.230 nan 0.000 0.553 331 W N 1.118 122.487 121.300 0.116 0.000 2.554 331 W HA 0.445 5.105 4.660 0.000 0.000 0.324 331 W C -0.277 176.352 176.519 0.183 0.000 1.018 331 W CA -0.529 56.915 57.345 0.166 0.000 1.243 331 W CB 0.708 30.323 29.460 0.259 0.000 1.345 331 W HN 0.447 nan 8.180 nan 0.000 0.441 332 K N 3.166 123.746 120.400 0.300 0.000 2.363 332 K HA 0.561 4.881 4.320 0.000 0.000 0.289 332 K C 0.544 177.267 176.600 0.206 0.000 1.063 332 K CA 0.348 56.773 56.287 0.229 0.000 0.967 332 K CB 0.320 32.892 32.500 0.119 0.000 0.987 332 K HN 0.719 nan 8.250 nan 0.000 0.473 333 G N 1.863 110.783 108.800 0.199 0.000 2.347 333 G HA2 -0.089 3.871 3.960 0.000 0.000 0.341 333 G HA3 -0.089 3.871 3.960 0.000 0.000 0.341 333 G C -0.398 174.577 174.900 0.124 0.000 1.287 333 G CA -0.766 44.360 45.100 0.043 0.000 0.984 333 G HN 0.438 nan 8.290 nan 0.000 0.526 334 F N -0.594 119.460 119.950 0.172 0.000 2.720 334 F HA 0.538 5.065 4.527 0.000 0.000 0.301 334 F C 0.740 176.644 175.800 0.173 0.000 1.103 334 F CA -0.110 57.973 58.000 0.138 0.000 1.291 334 F CB 0.032 39.086 39.000 0.090 0.000 1.086 334 F HN 0.635 nan 8.300 nan 0.000 0.592 335 E N 1.603 122.002 120.200 0.332 0.000 2.413 335 E HA -0.035 4.316 4.350 0.000 0.000 0.263 335 E C -0.874 175.981 176.600 0.424 0.000 1.015 335 E CA -0.550 56.079 56.400 0.383 0.000 0.916 335 E CB 0.445 30.337 29.700 0.319 0.000 0.947 335 E HN 0.137 nan 8.360 nan 0.000 0.440 336 F N 5.543 125.622 119.950 0.213 0.000 2.471 336 F HA 0.044 4.571 4.527 0.000 0.000 0.365 336 F C 0.753 176.661 175.800 0.179 0.000 1.095 336 F CA -0.607 57.474 58.000 0.135 0.000 1.174 336 F CB 0.657 39.675 39.000 0.029 0.000 1.105 336 F HN 0.330 nan 8.300 nan 0.000 0.535 337 V N 7.430 127.490 119.914 0.243 0.000 2.568 337 V HA -0.338 3.782 4.120 0.000 0.000 0.253 337 V C 1.840 177.837 176.094 -0.161 0.000 1.072 337 V CA 1.671 63.988 62.300 0.029 0.000 1.084 337 V CB -1.115 30.611 31.823 -0.162 0.000 0.676 337 V HN 0.726 nan 8.190 nan 0.000 0.469 338 Y N 0.889 120.672 120.300 -0.863 0.000 2.403 338 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 338 Y C 2.354 177.996 175.900 -0.431 0.000 1.143 338 Y CA 0.470 58.081 58.100 -0.815 0.000 1.257 338 Y CB -1.127 36.532 38.460 -1.336 0.000 0.984 338 Y HN 0.397 nan 8.280 nan 0.000 0.550 339 N N -0.725 117.862 118.700 -0.188 0.000 2.348 339 N HA -0.198 4.542 4.740 0.000 0.000 0.185 339 N C 0.919 176.254 175.510 -0.293 0.000 1.019 339 N CA 1.167 54.144 53.050 -0.123 0.000 0.880 339 N CB -0.622 37.761 38.487 -0.173 0.000 0.965 339 N HN 0.410 nan 8.380 nan 0.000 0.437 340 Y N -0.389 119.765 120.300 -0.244 0.000 2.468 340 Y HA 0.315 4.866 4.550 0.000 0.000 0.268 340 Y C 1.108 176.686 175.900 -0.537 0.000 1.177 340 Y CA 0.050 57.919 58.100 -0.385 0.000 1.265 340 Y CB 0.352 38.414 38.460 -0.663 0.000 1.103 340 Y HN -0.057 nan 8.280 nan 0.000 0.522 341 L N -0.346 120.584 121.223 -0.488 0.000 3.110 341 L HA 0.230 4.570 4.340 0.000 0.000 0.266 341 L C -0.768 175.454 176.870 -1.080 0.000 1.257 341 L CA -0.296 54.071 54.840 -0.788 0.000 1.038 341 L CB -0.153 41.325 42.059 -0.969 0.000 1.395 341 L HN 0.083 nan 8.230 nan 0.000 0.566 342 Y N 0.059 120.004 120.300 -0.591 0.000 2.346 342 Y HA 0.042 4.593 4.550 0.000 0.000 0.330 342 Y C 1.463 177.136 175.900 -0.379 0.000 1.178 342 Y CA -0.029 57.816 58.100 -0.426 0.000 1.331 342 Y CB 0.957 39.324 38.460 -0.156 0.000 1.253 342 Y HN 0.061 nan 8.280 nan 0.000 0.529 343 L N 2.096 123.229 121.223 -0.150 0.000 2.131 343 L HA -0.240 4.101 4.340 0.000 0.000 0.210 343 L C 2.322 179.107 176.870 -0.142 0.000 1.092 343 L CA 1.275 55.958 54.840 -0.262 0.000 0.759 343 L CB -0.593 41.379 42.059 -0.145 0.000 0.903 343 L HN 0.866 nan 8.230 nan 0.000 0.435 344 A N 0.182 123.001 122.820 -0.001 0.000 1.972 344 A HA -0.181 4.139 4.320 0.000 0.000 0.219 344 A C 2.061 179.643 177.584 -0.003 0.000 1.169 344 A CA 1.746 53.792 52.037 0.016 0.000 0.635 344 A CB -0.398 18.630 19.000 0.047 0.000 0.810 344 A HN 0.456 nan 8.150 nan 0.000 0.446 345 N N -0.112 118.574 118.700 -0.023 0.000 2.336 345 N HA 0.050 4.790 4.740 0.000 0.000 0.177 345 N C 1.529 177.034 175.510 -0.008 0.000 1.018 345 N CA 0.883 53.928 53.050 -0.008 0.000 0.878 345 N CB -0.295 38.187 38.487 -0.009 0.000 0.997 345 N HN 0.472 nan 8.380 nan 0.000 0.433 346 L N 0.520 121.671 121.223 -0.121 0.000 2.376 346 L HA 0.040 4.380 4.340 0.000 0.000 0.219 346 L C 1.630 178.560 176.870 0.099 0.000 1.133 346 L CA 0.652 55.419 54.840 -0.121 0.000 0.816 346 L CB -0.079 41.640 42.059 -0.566 0.000 0.933 346 L HN -0.011 nan 8.230 nan 0.000 0.449 347 R N -0.319 120.215 120.500 0.057 0.000 2.359 347 R HA 0.111 4.451 4.340 0.000 0.000 0.231 347 R C 0.238 176.641 176.300 0.171 0.000 0.913 347 R CA -0.158 56.037 56.100 0.159 0.000 1.075 347 R CB 0.219 30.553 30.300 0.056 0.000 1.087 347 R HN 0.398 nan 8.270 nan 0.000 0.515 348 E N 1.161 121.474 120.200 0.189 0.000 2.409 348 E HA 0.028 4.379 4.350 0.000 0.000 0.257 348 E C -0.184 176.583 176.600 0.277 0.000 1.150 348 E CA -0.224 56.282 56.400 0.176 0.000 0.942 348 E CB 0.499 30.275 29.700 0.127 0.000 0.979 348 E HN 0.092 nan 8.360 nan 0.000 0.447 349 N N 0.934 119.760 118.700 0.210 0.000 2.371 349 N HA -0.087 4.653 4.740 0.000 0.000 0.243 349 N C 0.628 176.363 175.510 0.375 0.000 1.287 349 N CA 0.014 53.228 53.050 0.273 0.000 0.911 349 N CB 0.476 39.065 38.487 0.171 0.000 1.142 349 N HN 0.649 nan 8.380 nan 0.000 0.451 350 W N 1.423 122.871 121.300 0.246 0.000 2.363 350 W HA -0.146 4.514 4.660 0.000 0.000 0.296 350 W C 1.021 177.592 176.519 0.088 0.000 1.212 350 W CA 0.921 58.398 57.345 0.220 0.000 1.260 350 W CB 0.274 29.887 29.460 0.256 0.000 1.131 350 W HN 0.524 nan 8.180 nan 0.000 0.530 351 E N 0.898 121.092 120.200 -0.009 0.000 2.153 351 E HA -0.217 4.134 4.350 0.000 0.000 0.194 351 E C 1.638 178.141 176.600 -0.162 0.000 0.988 351 E CA 1.657 57.958 56.400 -0.165 0.000 0.811 351 E CB -0.328 29.356 29.700 -0.027 0.000 0.746 351 E HN 0.408 nan 8.360 nan 0.000 0.466 352 E N 0.254 120.423 120.200 -0.052 0.000 2.072 352 E HA -0.070 4.280 4.350 0.000 0.000 0.190 352 E C 2.274 178.846 176.600 -0.046 0.000 0.982 352 E CA 0.410 56.796 56.400 -0.022 0.000 0.803 352 E CB -0.342 29.380 29.700 0.036 0.000 0.755 352 E HN -0.010 nan 8.360 nan 0.000 0.453 353 V N 1.497 121.373 119.914 -0.063 0.000 2.282 353 V HA -0.326 3.794 4.120 0.000 0.000 0.249 353 V C 2.000 177.968 176.094 -0.209 0.000 1.057 353 V CA 1.974 64.225 62.300 -0.082 0.000 1.032 353 V CB -0.402 31.390 31.823 -0.051 0.000 0.645 353 V HN 0.246 nan 8.190 nan 0.000 0.447 354 K N -0.095 119.976 120.400 -0.548 0.000 2.057 354 K HA -0.204 4.117 4.320 0.000 0.000 0.206 354 K C 2.298 178.815 176.600 -0.139 0.000 1.050 354 K CA 1.413 57.355 56.287 -0.575 0.000 0.935 354 K CB -0.238 31.688 32.500 -0.956 0.000 0.715 354 K HN 0.369 nan 8.250 nan 0.000 0.439 355 K N 1.190 121.519 120.400 -0.119 0.000 2.057 355 K HA -0.154 4.166 4.320 0.000 0.000 0.207 355 K C 1.617 178.257 176.600 0.066 0.000 1.049 355 K CA 1.419 57.698 56.287 -0.014 0.000 0.931 355 K CB 0.009 32.499 32.500 -0.017 0.000 0.714 355 K HN 0.034 nan 8.250 nan 0.000 0.440 356 N N 0.506 119.259 118.700 0.089 0.000 2.364 356 N HA -0.112 4.628 4.740 0.000 0.000 0.183 356 N C 1.158 176.857 175.510 0.315 0.000 1.022 356 N CA 1.173 54.333 53.050 0.183 0.000 0.883 356 N CB -0.065 38.525 38.487 0.172 0.000 0.965 356 N HN 0.291 nan 8.380 nan 0.000 0.438 357 A N 0.057 123.032 122.820 0.259 0.000 2.275 357 A HA 0.164 4.484 4.320 0.000 0.000 0.212 357 A C 1.986 179.632 177.584 0.103 0.000 1.201 357 A CA -0.124 52.048 52.037 0.224 0.000 0.843 357 A CB 0.010 19.137 19.000 0.212 0.000 0.873 357 A HN 0.097 nan 8.150 nan 0.000 0.492 358 R N 0.392 120.967 120.500 0.125 0.000 2.091 358 R HA -0.093 4.247 4.340 0.000 0.000 0.238 358 R C 1.015 177.355 176.300 0.067 0.000 1.136 358 R CA 1.656 57.804 56.100 0.081 0.000 0.959 358 R CB -0.147 30.199 30.300 0.077 0.000 0.856 358 R HN 0.357 nan 8.270 nan 0.000 0.437 359 K N -0.028 120.439 120.400 0.112 0.000 2.446 359 K HA 0.235 4.555 4.320 0.000 0.000 0.203 359 K C -0.127 176.526 176.600 0.089 0.000 1.027 359 K CA -0.339 56.016 56.287 0.114 0.000 1.166 359 K CB 1.178 33.773 32.500 0.159 0.000 0.869 359 K HN 0.105 nan 8.250 nan 0.000 0.504 360 A N 2.522 125.298 122.820 -0.073 0.000 2.366 360 A HA 0.307 4.627 4.320 0.000 0.000 0.249 360 A C -2.279 175.291 177.584 -0.023 0.000 1.084 360 A CA -1.230 50.610 52.037 -0.328 0.000 0.794 360 A CB -0.146 18.505 19.000 -0.583 0.000 1.034 360 A HN -0.011 nan 8.150 nan 0.000 0.491 361 P HA 0.073 nan 4.420 nan 0.000 0.267 361 P C -0.693 176.808 177.300 0.335 0.000 1.200 361 P CA 0.153 63.397 63.100 0.239 0.000 0.772 361 P CB 0.342 32.262 31.700 0.367 0.000 0.855 362 Q N 3.499 123.425 119.800 0.210 0.000 2.256 362 Q HA 0.297 4.637 4.340 0.000 0.000 0.254 362 Q C -2.144 173.838 176.000 -0.031 0.000 0.916 362 Q CA -1.826 54.025 55.803 0.081 0.000 0.932 362 Q CB 0.982 29.721 28.738 0.001 0.000 1.207 362 Q HN 0.358 nan 8.270 nan 0.000 0.426 363 P HA 0.156 nan 4.420 nan 0.000 0.275 363 P C -0.843 176.244 177.300 -0.355 0.000 1.228 363 P CA -0.067 62.558 63.100 -0.792 0.000 0.786 363 P CB 1.090 32.078 31.700 -1.187 0.000 0.927 364 E N 1.331 121.342 120.200 -0.315 0.000 2.347 364 E HA 0.297 4.647 4.350 0.000 0.000 0.285 364 E C -1.593 174.917 176.600 -0.150 0.000 0.925 364 E CA -0.765 55.545 56.400 -0.150 0.000 0.779 364 E CB 1.838 31.452 29.700 -0.144 0.000 1.233 364 E HN 0.041 nan 8.360 nan 0.000 0.414 365 V N 4.427 124.303 119.914 -0.063 0.000 2.461 365 V HA 0.443 4.563 4.120 0.000 0.000 0.275 365 V C 0.096 176.094 176.094 -0.160 0.000 1.047 365 V CA 0.009 62.245 62.300 -0.107 0.000 0.955 365 V CB 0.891 32.633 31.823 -0.135 0.000 0.988 365 V HN 0.588 nan 8.190 nan 0.000 0.471 366 R N 3.596 123.971 120.500 -0.209 0.000 2.686 366 R HA 0.587 4.927 4.340 0.000 0.000 0.286 366 R C -0.547 175.582 176.300 -0.285 0.000 0.969 366 R CA -0.899 55.012 56.100 -0.315 0.000 0.898 366 R CB 2.578 32.595 30.300 -0.472 0.000 1.183 366 R HN 0.661 nan 8.270 nan 0.000 0.456 367 R N 2.858 123.157 120.500 -0.335 0.000 2.229 367 R HA 0.282 4.623 4.340 0.000 0.000 0.332 367 R C -1.295 174.764 176.300 -0.402 0.000 0.989 367 R CA -0.308 55.641 56.100 -0.252 0.000 0.842 367 R CB 0.603 30.796 30.300 -0.179 0.000 1.119 367 R HN 0.532 nan 8.270 nan 0.000 0.456 368 Y N 2.483 122.697 120.300 -0.143 0.000 2.420 368 Y HA 0.452 5.003 4.550 0.000 0.000 0.334 368 Y C -0.217 175.590 175.900 -0.155 0.000 1.094 368 Y CA -0.707 57.304 58.100 -0.148 0.000 1.126 368 Y CB 2.287 40.657 38.460 -0.150 0.000 1.217 368 Y HN 0.191 nan 8.280 nan 0.000 0.462 369 V N 4.675 124.598 119.914 0.015 0.000 2.483 369 V HA 0.349 4.469 4.120 0.000 0.000 0.297 369 V C -1.113 174.983 176.094 0.002 0.000 1.027 369 V CA -0.760 61.516 62.300 -0.041 0.000 0.855 369 V CB 1.438 33.188 31.823 -0.121 0.000 0.995 369 V HN 0.408 nan 8.190 nan 0.000 0.424 370 L N 8.284 129.483 121.223 -0.040 0.000 2.298 370 L HA 0.575 4.915 4.340 0.000 0.000 0.284 370 L C -2.310 174.592 176.870 0.053 0.000 1.013 370 L CA -1.881 52.855 54.840 -0.175 0.000 0.824 370 L CB 1.669 43.362 42.059 -0.610 0.000 1.221 370 L HN 0.393 nan 8.230 nan 0.000 0.418 371 P HA 0.207 nan 4.420 nan 0.000 0.280 371 P C 0.632 177.884 177.300 -0.080 0.000 1.244 371 P CA -0.236 62.854 63.100 -0.017 0.000 0.784 371 P CB 1.186 32.950 31.700 0.107 0.000 0.913 372 L N 2.021 123.072 121.223 -0.286 0.000 2.270 372 L HA 0.043 4.383 4.340 0.000 0.000 0.210 372 L C 0.643 177.430 176.870 -0.139 0.000 1.104 372 L CA 0.932 55.658 54.840 -0.189 0.000 0.804 372 L CB -0.448 41.460 42.059 -0.252 0.000 0.937 372 L HN 0.382 nan 8.230 nan 0.000 0.450 373 N N 0.683 119.267 118.700 -0.194 0.000 2.419 373 N HA 0.377 5.117 4.740 0.000 0.000 0.277 373 N C -0.886 174.569 175.510 -0.092 0.000 1.006 373 N CA -0.413 52.562 53.050 -0.125 0.000 0.923 373 N CB 1.785 40.195 38.487 -0.129 0.000 1.140 373 N HN -0.074 nan 8.380 nan 0.000 0.488 374 I N 1.754 122.285 120.570 -0.064 0.000 2.354 374 I HA 0.223 4.393 4.170 0.000 0.000 0.286 374 I C -0.400 175.696 176.117 -0.036 0.000 1.007 374 I CA -0.599 60.672 61.300 -0.047 0.000 1.167 374 I CB 0.926 38.886 38.000 -0.067 0.000 1.320 374 I HN 0.521 nan 8.210 nan 0.000 0.458 375 D N 6.105 126.493 120.400 -0.021 0.000 2.303 375 D HA 0.224 4.865 4.640 0.000 0.000 0.236 375 D C 0.909 177.203 176.300 -0.009 0.000 1.068 375 D CA -0.322 53.669 54.000 -0.014 0.000 0.830 375 D CB 1.649 42.445 40.800 -0.007 0.000 1.109 375 D HN 0.331 nan 8.370 nan 0.000 0.496 376 K N 2.346 122.738 120.400 -0.013 0.000 2.280 376 K HA -0.091 4.229 4.320 0.000 0.000 0.202 376 K C 1.549 178.146 176.600 -0.005 0.000 1.047 376 K CA 0.844 57.124 56.287 -0.011 0.000 0.942 376 K CB 0.076 32.567 32.500 -0.015 0.000 0.739 376 K HN 0.496 nan 8.250 nan 0.000 0.457 377 A N 1.587 124.405 122.820 -0.003 0.000 2.125 377 A HA -0.150 4.170 4.320 0.000 0.000 0.219 377 A C 1.116 178.703 177.584 0.005 0.000 1.156 377 A CA 1.439 53.476 52.037 0.001 0.000 0.671 377 A CB -0.079 18.922 19.000 0.001 0.000 0.794 377 A HN 0.160 nan 8.150 nan 0.000 0.459 378 D N -0.122 120.282 120.400 0.008 0.000 2.325 378 D HA 0.072 4.712 4.640 0.000 0.000 0.225 378 D C -0.010 176.299 176.300 0.015 0.000 1.096 378 D CA 0.264 54.273 54.000 0.015 0.000 0.844 378 D CB -0.153 40.662 40.800 0.024 0.000 0.925 378 D HN 0.190 nan 8.370 nan 0.000 0.513 379 T N -0.125 114.434 114.554 0.008 0.000 2.905 379 T HA 0.297 4.647 4.350 0.000 0.000 0.299 379 T C 1.498 176.204 174.700 0.010 0.000 1.024 379 T CA 1.099 63.203 62.100 0.006 0.000 1.151 379 T CB 0.966 69.833 68.868 -0.001 0.000 0.987 379 T HN 0.358 nan 8.240 nan 0.000 0.535 380 G N 2.762 111.571 108.800 0.015 0.000 2.195 380 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 380 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 380 G C 0.101 175.015 174.900 0.024 0.000 0.984 380 G CA 0.098 45.207 45.100 0.015 0.000 0.633 380 G HN 0.659 nan 8.290 nan 0.000 0.525 381 K N -0.036 120.382 120.400 0.030 0.000 2.238 381 K HA 0.472 4.792 4.320 0.000 0.000 0.239 381 K C -0.369 176.261 176.600 0.051 0.000 0.987 381 K CA -0.977 55.331 56.287 0.034 0.000 0.857 381 K CB 0.984 33.502 32.500 0.029 0.000 1.154 381 K HN 0.076 nan 8.250 nan 0.000 0.439 382 N N 1.882 120.611 118.700 0.049 0.000 2.431 382 N HA 0.024 4.764 4.740 0.000 0.000 0.265 382 N C 0.298 175.847 175.510 0.066 0.000 1.184 382 N CA 0.181 53.265 53.050 0.057 0.000 0.943 382 N CB 0.335 38.844 38.487 0.035 0.000 1.080 382 N HN 0.532 nan 8.380 nan 0.000 0.477 383 L N 2.474 123.758 121.223 0.101 0.000 2.509 383 L HA 0.148 4.489 4.340 0.000 0.000 0.222 383 L C 0.307 177.306 176.870 0.216 0.000 1.123 383 L CA 0.076 55.010 54.840 0.155 0.000 0.856 383 L CB 0.116 42.283 42.059 0.180 0.000 0.985 383 L HN 0.333 nan 8.230 nan 0.000 0.456 384 V N 1.313 121.273 119.914 0.076 0.000 2.326 384 V HA -0.015 4.105 4.120 0.000 0.000 0.249 384 V C 1.451 177.414 176.094 -0.218 0.000 1.114 384 V CA 0.544 62.746 62.300 -0.164 0.000 1.028 384 V CB 0.225 31.921 31.823 -0.212 0.000 1.170 384 V HN 0.398 nan 8.190 nan 0.000 0.494 385 T N 1.734 116.173 114.554 -0.192 0.000 3.107 385 T HA 0.282 4.632 4.350 0.000 0.000 0.249 385 T C 0.513 175.090 174.700 -0.204 0.000 1.096 385 T CA -0.143 61.895 62.100 -0.105 0.000 1.012 385 T CB -0.176 68.722 68.868 0.050 0.000 0.977 385 T HN 0.328 nan 8.240 nan 0.000 0.527 386 L N 2.704 123.685 121.223 -0.404 0.000 2.485 386 L HA 0.192 4.532 4.340 0.000 0.000 0.275 386 L C -0.654 176.088 176.870 -0.214 0.000 1.207 386 L CA -1.585 53.052 54.840 -0.337 0.000 0.855 386 L CB 0.568 42.369 42.059 -0.430 0.000 1.114 386 L HN 0.033 nan 8.230 nan 0.000 0.485 387 P HA -0.052 nan 4.420 nan 0.000 0.225 387 P C 0.222 177.458 177.300 -0.105 0.000 1.156 387 P CA 0.972 64.001 63.100 -0.118 0.000 0.787 387 P CB 0.325 31.966 31.700 -0.098 0.000 0.802 388 N N -0.615 118.019 118.700 -0.110 0.000 2.401 388 N HA 0.103 4.843 4.740 0.000 0.000 0.264 388 N C -0.164 175.283 175.510 -0.106 0.000 1.238 388 N CA 0.230 53.225 53.050 -0.093 0.000 0.889 388 N CB 0.977 39.421 38.487 -0.072 0.000 1.196 388 N HN 0.086 nan 8.380 nan 0.000 0.511 389 T N -0.869 113.609 114.554 -0.127 0.000 2.896 389 T HA 0.350 4.700 4.350 0.000 0.000 0.297 389 T C 0.666 175.290 174.700 -0.127 0.000 1.108 389 T CA -0.406 61.613 62.100 -0.135 0.000 1.004 389 T CB 1.331 70.101 68.868 -0.164 0.000 1.159 389 T HN 0.133 nan 8.240 nan 0.000 0.499 390 T N 0.158 114.639 114.554 -0.122 0.000 3.085 390 T HA 0.569 4.919 4.350 0.000 0.000 0.264 390 T C 0.850 175.484 174.700 -0.111 0.000 1.019 390 T CA 0.141 62.178 62.100 -0.106 0.000 0.910 390 T CB -0.063 68.749 68.868 -0.094 0.000 1.059 390 T HN 0.805 nan 8.240 nan 0.000 0.542 391 A N 2.345 125.082 122.820 -0.139 0.000 2.520 391 A HA 0.526 4.846 4.320 0.000 0.000 0.235 391 A C 0.828 178.357 177.584 -0.092 0.000 1.065 391 A CA 0.094 52.050 52.037 -0.136 0.000 0.764 391 A CB -0.142 18.761 19.000 -0.162 0.000 1.002 391 A HN 0.726 nan 8.150 nan 0.000 0.502 392 T N -1.784 112.746 114.554 -0.041 0.000 2.901 392 T HA 0.804 5.154 4.350 0.000 0.000 0.293 392 T C -0.638 174.094 174.700 0.054 0.000 1.084 392 T CA -0.147 61.958 62.100 0.007 0.000 1.008 392 T CB 1.998 70.891 68.868 0.041 0.000 1.170 392 T HN 2.036 nan 8.240 nan 0.000 0.509 393 A N 1.842 124.714 122.820 0.086 0.000 2.547 393 A HA 0.654 4.974 4.320 0.000 0.000 0.279 393 A C -0.973 176.693 177.584 0.137 0.000 1.088 393 A CA -0.780 51.331 52.037 0.124 0.000 0.796 393 A CB 0.371 19.462 19.000 0.151 0.000 1.308 393 A HN 0.822 nan 8.150 nan 0.000 0.415 394 I N 2.606 123.277 120.570 0.168 0.000 2.321 394 I HA 0.301 4.471 4.170 0.000 0.000 0.291 394 I C -0.131 176.059 176.117 0.122 0.000 0.998 394 I CA -0.727 60.659 61.300 0.144 0.000 1.227 394 I CB 1.633 39.728 38.000 0.159 0.000 1.368 394 I HN 0.603 nan 8.210 nan 0.000 0.466 395 L N 7.779 129.047 121.223 0.076 0.000 2.369 395 L HA 0.270 4.610 4.340 0.000 0.000 0.279 395 L C -0.230 176.659 176.870 0.031 0.000 1.108 395 L CA 0.435 55.300 54.840 0.042 0.000 0.852 395 L CB -0.030 42.043 42.059 0.023 0.000 1.169 395 L HN 0.690 nan 8.230 nan 0.000 0.452 396 C N 2.328 121.641 119.300 0.023 0.000 2.347 396 C HA 0.339 4.799 4.460 0.000 0.000 0.366 396 C C 2.069 177.053 174.990 -0.010 0.000 1.241 396 C CA -0.472 58.551 59.018 0.008 0.000 2.360 396 C CB 1.402 29.147 27.740 0.009 0.000 2.290 396 C HN 0.990 nan 8.230 nan 0.000 0.587 397 S N 1.474 117.166 115.700 -0.014 0.000 2.383 397 S HA -0.150 4.320 4.470 0.000 0.000 0.227 397 S C 1.441 176.026 174.600 -0.024 0.000 1.026 397 S CA 1.783 59.973 58.200 -0.018 0.000 0.981 397 S CB -0.379 62.811 63.200 -0.016 0.000 0.818 397 S HN 0.950 nan 8.310 nan 0.000 0.472 398 D N 0.844 121.228 120.400 -0.027 0.000 2.371 398 D HA -0.071 4.569 4.640 0.000 0.000 0.234 398 D C 0.394 176.665 176.300 -0.050 0.000 1.049 398 D CA 0.397 54.376 54.000 -0.035 0.000 0.907 398 D CB -0.652 40.128 40.800 -0.034 0.000 0.891 398 D HN 0.515 nan 8.370 nan 0.000 0.531 399 E N -1.479 118.690 120.200 -0.051 0.000 4.028 399 E HA -0.207 4.144 4.350 0.000 0.000 0.343 399 E C -0.097 176.440 176.600 -0.106 0.000 0.700 399 E CA 1.099 57.455 56.400 -0.073 0.000 1.288 399 E CB -2.321 27.332 29.700 -0.078 0.000 1.677 399 E HN 0.623 nan 8.360 nan 0.000 0.424 400 T N -0.398 114.100 114.554 -0.093 0.000 2.900 400 T HA 0.480 4.831 4.350 0.000 0.000 0.307 400 T C 0.354 175.026 174.700 -0.047 0.000 1.065 400 T CA -0.172 61.864 62.100 -0.106 0.000 1.105 400 T CB 0.942 69.766 68.868 -0.074 0.000 0.979 400 T HN 0.194 nan 8.240 nan 0.000 0.544 401 I N 2.664 123.199 120.570 -0.059 0.000 2.420 401 I HA 0.251 4.421 4.170 0.000 0.000 0.282 401 I C -0.253 175.934 176.117 0.117 0.000 1.019 401 I CA -0.735 60.579 61.300 0.024 0.000 1.130 401 I CB 1.021 38.995 38.000 -0.042 0.000 1.262 401 I HN 0.691 nan 8.210 nan 0.000 0.454 402 W N 8.575 129.885 121.300 0.017 0.000 2.358 402 W HA 0.454 5.114 4.660 0.000 0.000 0.307 402 W C -1.486 175.083 176.519 0.083 0.000 1.203 402 W CA -0.552 56.816 57.345 0.038 0.000 1.279 402 W CB 0.886 30.361 29.460 0.026 0.000 1.264 402 W HN 0.334 nan 8.180 nan 0.000 0.474 403 L N 6.243 127.153 121.223 -0.520 0.000 2.325 403 L HA 0.371 4.712 4.340 0.000 0.000 0.279 403 L C 0.393 177.120 176.870 -0.239 0.000 1.054 403 L CA -0.627 54.074 54.840 -0.232 0.000 0.804 403 L CB 1.353 43.354 42.059 -0.096 0.000 1.200 403 L HN 0.299 nan 8.230 nan 0.000 0.436 404 E N 3.433 123.638 120.200 0.009 0.000 2.212 404 E HA 0.474 4.824 4.350 0.000 0.000 0.268 404 E C -2.518 174.018 176.600 -0.106 0.000 0.902 404 E CA -1.736 54.684 56.400 0.034 0.000 0.779 404 E CB 2.554 32.305 29.700 0.086 0.000 1.172 404 E HN 0.294 nan 8.360 nan 0.000 0.409 405 P HA 0.182 nan 4.420 nan 0.000 0.282 405 P C -0.697 176.386 177.300 -0.360 0.000 1.259 405 P CA -0.490 62.226 63.100 -0.641 0.000 0.826 405 P CB 1.157 32.265 31.700 -0.987 0.000 1.064 406 E N 1.170 121.162 120.200 -0.347 0.000 2.194 406 E HA 0.266 4.616 4.350 0.000 0.000 0.284 406 E C -0.758 175.689 176.600 -0.256 0.000 1.035 406 E CA -0.717 55.536 56.400 -0.244 0.000 0.836 406 E CB 0.608 30.189 29.700 -0.198 0.000 1.070 406 E HN 0.111 nan 8.360 nan 0.000 0.401 407 V N 6.982 126.773 119.914 -0.204 0.000 2.488 407 V HA 0.034 4.155 4.120 0.000 0.000 0.277 407 V C 1.117 177.122 176.094 -0.149 0.000 1.046 407 V CA 0.060 62.250 62.300 -0.183 0.000 0.986 407 V CB 1.050 32.780 31.823 -0.155 0.000 0.989 407 V HN 0.829 nan 8.190 nan 0.000 0.475 408 L N 4.346 125.490 121.223 -0.131 0.000 2.425 408 L HA 0.409 4.749 4.340 0.000 0.000 0.215 408 L C 0.155 177.010 176.870 -0.026 0.000 1.065 408 L CA 0.747 55.525 54.840 -0.103 0.000 0.842 408 L CB 0.298 42.281 42.059 -0.127 0.000 1.033 408 L HN 0.574 nan 8.230 nan 0.000 0.474 409 F N -0.542 119.285 119.950 -0.204 0.000 2.635 409 F HA 0.545 5.072 4.527 0.000 0.000 0.314 409 F C -1.028 174.680 175.800 -0.152 0.000 1.119 409 F CA -0.610 57.282 58.000 -0.180 0.000 1.000 409 F CB 1.894 40.750 39.000 -0.241 0.000 1.278 409 F HN -0.358 nan 8.300 nan 0.000 0.446 410 S N 3.272 118.665 115.700 -0.511 0.000 2.616 410 S HA 0.722 5.192 4.470 0.000 0.000 0.276 410 S C -1.023 173.314 174.600 -0.438 0.000 1.159 410 S CA -0.038 57.978 58.200 -0.307 0.000 1.000 410 S CB 0.951 64.031 63.200 -0.200 0.000 1.117 410 S HN 1.309 nan 8.310 nan 0.000 0.464 411 G N 3.870 112.503 108.800 -0.279 0.000 2.638 411 G HA2 0.665 4.625 3.960 0.000 0.000 0.302 411 G HA3 0.665 4.625 3.960 0.000 0.000 0.302 411 G C -3.417 171.423 174.900 -0.100 0.000 1.365 411 G CA -1.623 43.355 45.100 -0.203 0.000 0.987 411 G HN 0.440 nan 8.290 nan 0.000 0.495 412 P HA 0.157 nan 4.420 nan 0.000 0.265 412 P C 0.349 177.567 177.300 -0.136 0.000 1.222 412 P CA 0.043 63.090 63.100 -0.090 0.000 0.767 412 P CB 0.368 32.034 31.700 -0.057 0.000 0.801 413 R N 0.250 120.632 120.500 -0.196 0.000 3.741 413 R HA -0.246 4.094 4.340 0.000 0.000 0.292 413 R C 0.096 176.254 176.300 -0.237 0.000 1.176 413 R CA 0.687 56.581 56.100 -0.343 0.000 0.794 413 R CB -1.834 28.027 30.300 -0.731 0.000 1.213 413 R HN 0.472 nan 8.270 nan 0.000 0.494 414 Q N 0.437 120.192 119.800 -0.075 0.000 2.394 414 Q HA 0.600 4.940 4.340 0.000 0.000 0.261 414 Q C -1.032 175.056 176.000 0.145 0.000 1.023 414 Q CA -0.090 55.758 55.803 0.075 0.000 0.720 414 Q CB 1.776 30.600 28.738 0.143 0.000 1.241 414 Q HN 0.335 nan 8.270 nan 0.000 0.483 415 A N 3.538 126.411 122.820 0.088 0.000 2.310 415 A HA 0.613 4.934 4.320 0.000 0.000 0.299 415 A C -1.201 176.445 177.584 0.103 0.000 1.147 415 A CA -0.483 51.567 52.037 0.021 0.000 0.818 415 A CB 0.322 19.288 19.000 -0.057 0.000 1.096 415 A HN 0.765 nan 8.150 nan 0.000 0.495 416 F N 2.297 122.131 119.950 -0.194 0.000 2.371 416 F HA 0.502 5.029 4.527 0.000 0.000 0.363 416 F C 0.228 175.989 175.800 -0.064 0.000 1.122 416 F CA 0.154 57.979 58.000 -0.292 0.000 1.129 416 F CB 0.449 38.990 39.000 -0.766 0.000 1.173 416 F HN 0.620 nan 8.300 nan 0.000 0.489 417 E N 3.887 124.053 120.200 -0.056 0.000 2.450 417 E HA 0.337 4.687 4.350 0.000 0.000 0.272 417 E C -0.481 176.209 176.600 0.150 0.000 0.967 417 E CA -0.881 55.623 56.400 0.174 0.000 0.818 417 E CB 1.522 31.463 29.700 0.401 0.000 1.401 417 E HN 0.536 nan 8.360 nan 0.000 0.450 418 F N -0.181 119.805 119.950 0.060 0.000 2.907 418 F HA -0.194 4.333 4.527 0.000 0.000 0.244 418 F C -1.908 173.844 175.800 -0.079 0.000 1.007 418 F CA 0.198 58.137 58.000 -0.103 0.000 0.872 418 F CB -1.312 37.685 39.000 -0.006 0.000 0.767 418 F HN 0.021 nan 8.300 nan 0.000 0.837 419 P HA 0.149 nan 4.420 nan 0.000 0.274 419 P C -0.279 177.129 177.300 0.179 0.000 1.231 419 P CA 0.156 63.344 63.100 0.147 0.000 0.790 419 P CB 1.336 33.190 31.700 0.257 0.000 0.951 420 Q N 1.054 121.010 119.800 0.260 0.000 2.377 420 Q HA 0.576 4.916 4.340 0.000 0.000 0.279 420 Q C -0.097 176.134 176.000 0.386 0.000 1.049 420 Q CA -0.600 55.375 55.803 0.287 0.000 0.825 420 Q CB 2.688 31.589 28.738 0.273 0.000 1.401 420 Q HN 0.565 nan 8.270 nan 0.000 0.404 421 I N -2.001 118.766 120.570 0.329 0.000 3.322 421 I HA 0.578 4.748 4.170 0.000 0.000 0.313 421 I C 0.044 176.274 176.117 0.189 0.000 1.129 421 I CA -1.125 60.338 61.300 0.273 0.000 0.963 421 I CB 1.576 39.672 38.000 0.159 0.000 1.273 421 I HN 0.288 nan 8.210 nan 0.000 0.473 422 N N 1.468 120.134 118.700 -0.056 0.000 2.605 422 N HA -0.005 4.736 4.740 0.000 0.000 0.282 422 N C 0.118 175.791 175.510 0.272 0.000 1.206 422 N CA 0.292 53.310 53.050 -0.053 0.000 1.074 422 N CB -0.486 37.825 38.487 -0.295 0.000 1.434 422 N HN 0.783 nan 8.380 nan 0.000 0.506 423 Y N 2.535 122.951 120.300 0.194 0.000 2.220 423 Y HA -0.110 4.441 4.550 0.000 0.000 0.291 423 Y C 1.915 177.906 175.900 0.153 0.000 1.129 423 Y CA 1.573 59.770 58.100 0.162 0.000 1.161 423 Y CB 0.252 38.811 38.460 0.164 0.000 0.997 423 Y HN 0.510 nan 8.280 nan 0.000 0.522 424 Q N 0.041 120.011 119.800 0.285 0.000 2.135 424 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 424 Q C 2.040 178.043 176.000 0.006 0.000 0.981 424 Q CA 2.037 57.930 55.803 0.151 0.000 0.856 424 Q CB -0.116 28.753 28.738 0.218 0.000 0.902 424 Q HN 0.413 nan 8.270 nan 0.000 0.425 425 K N -1.164 119.258 120.400 0.036 0.000 2.348 425 K HA -0.006 4.314 4.320 0.000 0.000 0.194 425 K C 0.529 176.870 176.600 -0.433 0.000 1.052 425 K CA 0.354 56.543 56.287 -0.162 0.000 1.004 425 K CB 0.538 32.962 32.500 -0.126 0.000 0.873 425 K HN 0.096 nan 8.250 nan 0.000 0.523 426 Y N -0.674 119.573 120.300 -0.087 0.000 2.527 426 Y HA 0.324 4.874 4.550 0.000 0.000 0.247 426 Y C 0.736 176.511 175.900 -0.208 0.000 1.138 426 Y CA -0.527 57.508 58.100 -0.110 0.000 1.228 426 Y CB 1.060 39.497 38.460 -0.038 0.000 1.252 426 Y HN -0.031 nan 8.280 nan 0.000 0.531 427 G N 0.208 108.873 108.800 -0.225 0.000 2.334 427 G HA2 0.364 4.325 3.960 0.000 0.000 0.261 427 G HA3 0.364 4.325 3.960 0.000 0.000 0.261 427 G C 1.096 175.806 174.900 -0.317 0.000 1.257 427 G CA 0.558 45.404 45.100 -0.424 0.000 0.935 427 G HN 0.636 nan 8.290 nan 0.000 0.480 428 G N 1.526 110.207 108.800 -0.199 0.000 2.176 428 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 428 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 428 G C 0.405 175.296 174.900 -0.015 0.000 0.979 428 G CA 0.766 45.793 45.100 -0.121 0.000 0.641 428 G HN 0.841 nan 8.290 nan 0.000 0.530 429 K N 0.150 120.531 120.400 -0.031 0.000 2.400 429 K HA 0.553 4.873 4.320 0.000 0.000 0.246 429 K C -2.860 173.621 176.600 -0.199 0.000 0.995 429 K CA -2.468 53.790 56.287 -0.048 0.000 0.840 429 K CB 2.194 34.626 32.500 -0.113 0.000 1.293 429 K HN -0.133 nan 8.250 nan 0.000 0.445 430 P HA -0.093 nan 4.420 nan 0.000 0.262 430 P C -1.422 175.764 177.300 -0.190 0.000 1.182 430 P CA 0.556 63.128 63.100 -0.879 0.000 0.761 430 P CB 0.073 31.494 31.700 -0.464 0.000 0.795 431 Y N -0.200 119.834 120.300 -0.442 0.000 2.705 431 Y HA 0.627 5.177 4.550 0.000 0.000 0.332 431 Y C 0.103 175.826 175.900 -0.296 0.000 1.221 431 Y CA -0.901 57.062 58.100 -0.230 0.000 1.059 431 Y CB 0.168 38.557 38.460 -0.118 0.000 1.298 431 Y HN 0.176 nan 8.280 nan 0.000 0.459 432 T N -0.826 113.298 114.554 -0.718 0.000 2.980 432 T HA 0.276 4.626 4.350 0.000 0.000 0.252 432 T C -1.171 172.953 174.700 -0.959 0.000 0.962 432 T CA 0.448 61.978 62.100 -0.951 0.000 0.932 432 T CB 0.107 68.300 68.868 -1.126 0.000 1.188 432 T HN 0.490 nan 8.240 nan 0.000 0.500 433 Y N 1.066 121.162 120.300 -0.340 0.000 2.462 433 Y HA 0.779 5.329 4.550 0.000 0.000 0.346 433 Y C -0.174 175.598 175.900 -0.212 0.000 0.976 433 Y CA -1.852 56.057 58.100 -0.318 0.000 1.044 433 Y CB 1.563 39.771 38.460 -0.420 0.000 1.230 433 Y HN 0.097 nan 8.280 nan 0.000 0.455 434 A N 2.190 124.948 122.820 -0.103 0.000 2.414 434 A HA 0.849 5.170 4.320 0.000 0.000 0.306 434 A C -2.117 175.384 177.584 -0.138 0.000 1.054 434 A CA -0.773 51.268 52.037 0.006 0.000 0.724 434 A CB 0.862 20.009 19.000 0.246 0.000 1.267 434 A HN 0.659 nan 8.150 nan 0.000 0.418 435 Y N 0.328 120.835 120.300 0.344 0.000 2.409 435 Y HA 0.707 5.257 4.550 0.000 0.000 0.339 435 Y C 0.876 176.793 175.900 0.028 0.000 1.033 435 Y CA -0.118 58.122 58.100 0.234 0.000 1.094 435 Y CB 2.583 41.120 38.460 0.129 0.000 1.210 435 Y HN 0.979 nan 8.280 nan 0.000 0.456 436 G N 1.196 109.870 108.800 -0.210 0.000 2.684 436 G HA2 0.511 4.471 3.960 0.000 0.000 0.290 436 G HA3 0.511 4.471 3.960 0.000 0.000 0.290 436 G C -2.443 172.230 174.900 -0.378 0.000 1.425 436 G CA -0.945 43.730 45.100 -0.709 0.000 0.822 436 G HN 0.494 nan 8.290 nan 0.000 0.482 437 L N 1.314 122.413 121.223 -0.207 0.000 2.276 437 L HA 0.724 5.064 4.340 0.000 0.000 0.286 437 L C 0.749 177.613 176.870 -0.010 0.000 1.061 437 L CA -0.313 54.503 54.840 -0.040 0.000 0.807 437 L CB 1.013 43.093 42.059 0.036 0.000 1.177 437 L HN 0.646 nan 8.230 nan 0.000 0.429 438 G N 6.436 115.265 108.800 0.048 0.000 2.325 438 G HA2 0.521 4.481 3.960 0.000 0.000 0.298 438 G HA3 0.521 4.481 3.960 0.000 0.000 0.298 438 G C -0.914 174.098 174.900 0.187 0.000 1.134 438 G CA -0.579 44.590 45.100 0.116 0.000 0.876 438 G HN 0.602 nan 8.290 nan 0.000 0.452 439 L N 2.585 123.943 121.223 0.225 0.000 2.296 439 L HA 0.368 4.708 4.340 0.000 0.000 0.286 439 L C -0.234 176.780 176.870 0.239 0.000 1.023 439 L CA -1.110 53.893 54.840 0.271 0.000 0.812 439 L CB 1.818 44.098 42.059 0.367 0.000 1.223 439 L HN 0.397 nan 8.230 nan 0.000 0.421 440 N N 2.442 121.325 118.700 0.305 0.000 2.558 440 N HA 0.179 4.919 4.740 0.000 0.000 0.242 440 N C -0.372 175.454 175.510 0.526 0.000 0.979 440 N CA -0.490 52.813 53.050 0.421 0.000 0.931 440 N CB 0.014 38.822 38.487 0.536 0.000 1.122 440 N HN 0.573 nan 8.380 nan 0.000 0.508 441 H N 3.688 122.804 119.070 0.076 0.000 2.692 441 H HA -0.219 4.337 4.556 0.000 0.000 0.316 441 H C -0.071 175.293 175.328 0.059 0.000 1.176 441 H CA 1.120 57.124 56.048 -0.073 0.000 1.142 441 H CB -1.921 27.799 29.762 -0.070 0.000 1.475 441 H HN 0.611 nan 8.280 nan 0.000 0.423 442 F N -4.906 115.227 119.950 0.306 0.000 2.656 442 F HA -0.270 4.257 4.527 0.000 0.000 0.381 442 F C 0.369 176.311 175.800 0.238 0.000 0.603 442 F CA 0.702 58.859 58.000 0.262 0.000 1.335 442 F CB -1.532 37.565 39.000 0.161 0.000 1.836 442 F HN 0.158 nan 8.300 nan 0.000 0.290 443 V N 3.008 123.140 119.914 0.364 0.000 2.383 443 V HA 0.365 4.485 4.120 0.000 0.000 0.275 443 V C -1.706 174.526 176.094 0.229 0.000 1.036 443 V CA -1.610 60.824 62.300 0.223 0.000 0.889 443 V CB 1.488 33.342 31.823 0.052 0.000 0.985 443 V HN -0.182 nan 8.190 nan 0.000 0.459 444 P HA 0.206 nan 4.420 nan 0.000 0.276 444 P C -0.565 176.852 177.300 0.195 0.000 1.264 444 P CA 0.157 63.366 63.100 0.183 0.000 0.769 444 P CB 0.928 32.690 31.700 0.103 0.000 0.840 445 D N 3.230 123.721 120.400 0.151 0.000 2.497 445 D HA 0.044 4.684 4.640 0.000 0.000 0.256 445 D C 0.281 176.628 176.300 0.079 0.000 1.273 445 D CA -0.056 53.986 54.000 0.069 0.000 0.812 445 D CB 0.531 41.376 40.800 0.075 0.000 1.190 445 D HN 0.458 nan 8.370 nan 0.000 0.524 446 R N -0.442 120.139 120.500 0.136 0.000 2.716 446 R HA 0.641 4.981 4.340 0.000 0.000 0.271 446 R C -1.551 174.873 176.300 0.206 0.000 1.028 446 R CA -0.986 55.221 56.100 0.178 0.000 0.883 446 R CB 0.882 31.276 30.300 0.155 0.000 1.250 446 R HN -0.085 nan 8.270 nan 0.000 0.465 447 L N 0.819 122.223 121.223 0.301 0.000 2.325 447 L HA 0.701 5.041 4.340 0.000 0.000 0.278 447 L C -0.535 176.484 176.870 0.249 0.000 1.023 447 L CA -1.030 53.945 54.840 0.224 0.000 0.811 447 L CB 1.923 44.099 42.059 0.195 0.000 1.249 447 L HN 0.706 nan 8.230 nan 0.000 0.431 448 C N 2.838 122.255 119.300 0.195 0.000 2.898 448 C HA 0.571 5.031 4.460 0.000 0.000 0.304 448 C C -0.805 174.424 174.990 0.398 0.000 1.237 448 C CA -0.754 58.450 59.018 0.310 0.000 1.529 448 C CB 1.977 29.917 27.740 0.333 0.000 2.021 448 C HN 0.918 nan 8.230 nan 0.000 0.474 449 K N 3.264 123.942 120.400 0.464 0.000 2.324 449 K HA 0.794 5.114 4.320 0.000 0.000 0.253 449 K C -1.926 174.952 176.600 0.465 0.000 0.932 449 K CA -0.565 55.940 56.287 0.362 0.000 0.799 449 K CB 1.716 34.314 32.500 0.164 0.000 1.154 449 K HN 0.624 nan 8.250 nan 0.000 0.425 450 L N 3.697 125.069 121.223 0.249 0.000 2.381 450 L HA 0.433 4.773 4.340 0.000 0.000 0.274 450 L C -1.324 175.652 176.870 0.176 0.000 0.988 450 L CA -0.441 54.484 54.840 0.142 0.000 0.824 450 L CB 1.707 43.597 42.059 -0.280 0.000 1.263 450 L HN 0.666 nan 8.230 nan 0.000 0.410 451 N N 3.709 122.572 118.700 0.271 0.000 2.406 451 N HA 0.112 4.852 4.740 0.000 0.000 0.251 451 N C 0.878 176.326 175.510 -0.103 0.000 1.069 451 N CA 0.095 53.214 53.050 0.114 0.000 0.947 451 N CB 1.602 40.229 38.487 0.233 0.000 1.111 451 N HN 0.659 nan 8.380 nan 0.000 0.497 452 V N 2.064 121.823 119.914 -0.259 0.000 3.217 452 V HA 0.029 4.150 4.120 0.000 0.000 0.264 452 V C 1.627 177.580 176.094 -0.235 0.000 1.135 452 V CA 1.079 63.218 62.300 -0.269 0.000 1.142 452 V CB -0.424 31.169 31.823 -0.383 0.000 0.754 452 V HN 0.472 nan 8.190 nan 0.000 0.484 453 K N 1.506 121.758 120.400 -0.247 0.000 2.166 453 K HA 0.033 4.353 4.320 0.000 0.000 0.201 453 K C 2.170 178.691 176.600 -0.132 0.000 1.052 453 K CA 1.551 57.727 56.287 -0.184 0.000 0.969 453 K CB -0.126 32.255 32.500 -0.197 0.000 0.761 453 K HN 0.697 nan 8.250 nan 0.000 0.459 454 T N -2.175 112.311 114.554 -0.114 0.000 3.001 454 T HA 0.186 4.536 4.350 0.000 0.000 0.251 454 T C 0.503 175.148 174.700 -0.091 0.000 1.040 454 T CA -0.253 61.794 62.100 -0.088 0.000 0.985 454 T CB 0.118 68.947 68.868 -0.065 0.000 1.011 454 T HN 0.100 nan 8.240 nan 0.000 0.509 455 K N 0.687 121.033 120.400 -0.089 0.000 3.472 455 K HA -0.206 4.114 4.320 0.000 0.000 0.315 455 K C 0.158 176.708 176.600 -0.083 0.000 1.320 455 K CA 1.046 57.285 56.287 -0.080 0.000 0.962 455 K CB -1.767 30.678 32.500 -0.092 0.000 1.251 455 K HN 0.788 nan 8.250 nan 0.000 0.443 456 E N 2.032 122.163 120.200 -0.114 0.000 2.413 456 E HA 0.068 4.418 4.350 0.000 0.000 0.263 456 E C 0.099 176.557 176.600 -0.237 0.000 1.015 456 E CA 0.702 56.953 56.400 -0.248 0.000 0.916 456 E CB 0.663 30.136 29.700 -0.378 0.000 0.947 456 E HN 0.251 nan 8.360 nan 0.000 0.440 457 T N 1.169 115.544 114.554 -0.298 0.000 2.916 457 T HA 0.564 4.914 4.350 0.000 0.000 0.292 457 T C -0.760 173.823 174.700 -0.194 0.000 1.064 457 T CA -0.957 61.123 62.100 -0.033 0.000 1.011 457 T CB 0.885 69.864 68.868 0.185 0.000 1.152 457 T HN 0.515 nan 8.240 nan 0.000 0.510 458 W N 0.244 121.626 121.300 0.136 0.000 2.936 458 W HA 0.662 5.322 4.660 0.000 0.000 0.338 458 W C -1.502 175.122 176.519 0.175 0.000 1.121 458 W CA -1.043 56.383 57.345 0.134 0.000 1.209 458 W CB 2.517 32.052 29.460 0.124 0.000 1.420 458 W HN 0.572 nan 8.180 nan 0.000 0.516 459 V N 1.120 121.270 119.914 0.393 0.000 2.841 459 V HA 0.362 4.482 4.120 0.000 0.000 0.310 459 V C -1.540 174.740 176.094 0.311 0.000 1.090 459 V CA -0.662 61.828 62.300 0.316 0.000 0.930 459 V CB 2.712 34.667 31.823 0.221 0.000 1.014 459 V HN 0.574 nan 8.190 nan 0.000 0.425 460 W N 5.411 126.790 121.300 0.130 0.000 2.587 460 W HA 0.742 5.402 4.660 0.000 0.000 0.324 460 W C -0.460 176.096 176.519 0.061 0.000 1.040 460 W CA -0.056 57.340 57.345 0.085 0.000 1.222 460 W CB 1.368 30.867 29.460 0.065 0.000 1.381 460 W HN 0.699 nan 8.180 nan 0.000 0.483 461 Q N 3.853 123.145 119.800 -0.847 0.000 2.472 461 Q HA 0.519 4.859 4.340 0.000 0.000 0.281 461 Q C -1.659 173.704 176.000 -1.062 0.000 0.997 461 Q CA -1.020 54.272 55.803 -0.853 0.000 0.828 461 Q CB 2.720 31.287 28.738 -0.285 0.000 1.443 461 Q HN 0.553 nan 8.270 nan 0.000 0.390 462 E N 1.430 121.135 120.200 -0.824 0.000 2.292 462 E HA 0.411 4.762 4.350 0.000 0.000 0.272 462 E C -2.698 173.735 176.600 -0.277 0.000 0.881 462 E CA -2.070 54.047 56.400 -0.472 0.000 0.754 462 E CB 2.540 32.035 29.700 -0.342 0.000 1.201 462 E HN 0.469 nan 8.360 nan 0.000 0.425 463 P HA -0.042 nan 4.420 nan 0.000 0.264 463 P C -0.647 176.572 177.300 -0.136 0.000 1.183 463 P CA 0.446 63.463 63.100 -0.138 0.000 0.763 463 P CB 0.293 31.932 31.700 -0.102 0.000 0.807 464 D N -0.462 119.849 120.400 -0.148 0.000 2.945 464 D HA -0.132 4.509 4.640 0.000 0.000 0.225 464 D C -0.637 175.457 176.300 -0.343 0.000 1.158 464 D CA 1.154 55.065 54.000 -0.149 0.000 0.805 464 D CB -1.585 39.224 40.800 0.015 0.000 1.098 464 D HN 0.268 nan 8.370 nan 0.000 0.426 465 S N -0.243 115.079 115.700 -0.629 0.000 2.561 465 S HA 0.532 5.002 4.470 0.000 0.000 0.303 465 S C -0.821 173.327 174.600 -0.754 0.000 1.110 465 S CA -0.596 57.338 58.200 -0.443 0.000 1.034 465 S CB 1.235 64.405 63.200 -0.050 0.000 1.010 465 S HN 0.112 nan 8.310 nan 0.000 0.482 466 Y N 3.376 123.643 120.300 -0.054 0.000 2.447 466 Y HA 0.386 4.936 4.550 0.000 0.000 0.325 466 Y C -2.318 173.511 175.900 -0.118 0.000 0.976 466 Y CA -2.277 55.769 58.100 -0.090 0.000 1.280 466 Y CB 0.889 39.273 38.460 -0.126 0.000 1.104 466 Y HN 0.418 nan 8.280 nan 0.000 0.486 467 P HA 0.259 nan 4.420 nan 0.000 0.279 467 P C -0.213 177.014 177.300 -0.123 0.000 1.276 467 P CA -0.431 62.620 63.100 -0.081 0.000 0.801 467 P CB 1.561 33.259 31.700 -0.003 0.000 1.127 468 S N -2.033 113.555 115.700 -0.187 0.000 2.739 468 S HA 0.286 4.756 4.470 0.000 0.000 0.306 468 S C -0.056 174.420 174.600 -0.207 0.000 1.115 468 S CA -0.843 57.215 58.200 -0.236 0.000 0.985 468 S CB 0.594 63.648 63.200 -0.244 0.000 1.133 468 S HN 0.549 nan 8.310 nan 0.000 0.541 469 E N 1.880 121.924 120.200 -0.260 0.000 2.608 469 E HA 0.038 4.389 4.350 0.000 0.000 0.259 469 E C -2.200 174.372 176.600 -0.047 0.000 0.951 469 E CA -0.993 55.343 56.400 -0.106 0.000 0.945 469 E CB 0.199 29.892 29.700 -0.011 0.000 0.916 469 E HN 0.389 nan 8.360 nan 0.000 0.477 470 P HA 0.260 nan 4.420 nan 0.000 0.292 470 P C -0.689 176.617 177.300 0.010 0.000 1.287 470 P CA -0.067 63.010 63.100 -0.039 0.000 0.800 470 P CB 0.700 32.384 31.700 -0.028 0.000 0.945 471 I N 4.101 124.655 120.570 -0.027 0.000 2.404 471 I HA 0.311 4.482 4.170 0.000 0.000 0.293 471 I C 0.249 176.333 176.117 -0.056 0.000 0.992 471 I CA -1.081 60.238 61.300 0.031 0.000 1.149 471 I CB 1.203 39.251 38.000 0.081 0.000 1.315 471 I HN 0.260 nan 8.210 nan 0.000 0.446 472 F N 7.732 127.604 119.950 -0.130 0.000 2.410 472 F HA 0.509 5.036 4.527 0.000 0.000 0.348 472 F C -0.563 175.168 175.800 -0.114 0.000 1.106 472 F CA -0.266 57.609 58.000 -0.208 0.000 1.163 472 F CB 0.886 39.788 39.000 -0.162 0.000 1.129 472 F HN 0.035 nan 8.300 nan 0.000 0.516 473 V N 5.625 124.969 119.914 -0.951 0.000 2.444 473 V HA 0.271 4.391 4.120 0.000 0.000 0.294 473 V C -0.132 175.445 176.094 -0.861 0.000 1.022 473 V CA -0.937 60.960 62.300 -0.672 0.000 0.850 473 V CB 1.336 32.744 31.823 -0.692 0.000 0.992 473 V HN 0.851 nan 8.190 nan 0.000 0.426 474 S N 3.540 118.998 115.700 -0.404 0.000 2.562 474 S HA 0.134 4.604 4.470 0.000 0.000 0.281 474 S C 0.104 174.462 174.600 -0.405 0.000 1.333 474 S CA -0.340 57.740 58.200 -0.199 0.000 1.052 474 S CB 0.157 63.443 63.200 0.144 0.000 0.884 474 S HN 0.814 nan 8.310 nan 0.000 0.506 475 H N 5.524 124.177 119.070 -0.695 0.000 2.848 475 H HA 0.162 4.718 4.556 0.000 0.000 0.341 475 H C -1.482 173.434 175.328 -0.687 0.000 1.060 475 H CA -1.291 53.978 56.048 -1.298 0.000 1.444 475 H CB 1.254 30.460 29.762 -0.926 0.000 1.446 475 H HN 0.523 nan 8.280 nan 0.000 0.583 476 P HA -0.125 nan 4.420 nan 0.000 0.219 476 P C 0.129 177.419 177.300 -0.016 0.000 1.146 476 P CA 1.126 64.097 63.100 -0.213 0.000 0.808 476 P CB 0.453 32.023 31.700 -0.218 0.000 0.779 477 D N -0.397 120.110 120.400 0.178 0.000 2.491 477 D HA 0.249 4.889 4.640 0.000 0.000 0.228 477 D C 0.485 176.753 176.300 -0.054 0.000 1.183 477 D CA -0.236 53.787 54.000 0.039 0.000 0.827 477 D CB -0.216 40.586 40.800 0.003 0.000 0.989 477 D HN 0.083 nan 8.370 nan 0.000 0.494 478 A N 0.534 123.338 122.820 -0.027 0.000 2.548 478 A HA 0.104 4.424 4.320 0.000 0.000 0.247 478 A C 1.149 178.730 177.584 -0.005 0.000 1.067 478 A CA 0.219 52.236 52.037 -0.033 0.000 0.757 478 A CB 0.210 19.240 19.000 0.050 0.000 0.996 478 A HN 0.316 nan 8.150 nan 0.000 0.504 479 L N 0.882 122.095 121.223 -0.018 0.000 2.470 479 L HA 0.190 4.530 4.340 0.000 0.000 0.219 479 L C 0.641 177.544 176.870 0.055 0.000 1.071 479 L CA 0.328 55.175 54.840 0.011 0.000 0.850 479 L CB -0.103 41.947 42.059 -0.014 0.000 1.040 479 L HN 0.564 nan 8.230 nan 0.000 0.475 480 E N -0.152 120.084 120.200 0.060 0.000 2.249 480 E HA 0.094 4.444 4.350 0.000 0.000 0.263 480 E C 0.203 176.882 176.600 0.131 0.000 0.950 480 E CA -0.303 56.154 56.400 0.094 0.000 0.827 480 E CB 1.693 31.429 29.700 0.060 0.000 1.220 480 E HN 0.011 nan 8.360 nan 0.000 0.411 481 E N 0.831 121.091 120.200 0.101 0.000 2.153 481 E HA -0.199 4.152 4.350 0.000 0.000 0.194 481 E C 0.209 176.776 176.600 -0.056 0.000 0.988 481 E CA 1.429 57.773 56.400 -0.093 0.000 0.811 481 E CB 0.257 29.668 29.700 -0.482 0.000 0.746 481 E HN 0.398 nan 8.360 nan 0.000 0.466 482 D N 0.009 120.408 120.400 -0.002 0.000 2.463 482 D HA 0.010 4.650 4.640 0.000 0.000 0.224 482 D C -0.692 175.681 176.300 0.121 0.000 1.174 482 D CA -0.244 53.750 54.000 -0.010 0.000 0.829 482 D CB -0.179 40.365 40.800 -0.427 0.000 0.993 482 D HN -0.096 nan 8.370 nan 0.000 0.497 483 D N 1.050 121.540 120.400 0.150 0.000 2.383 483 D HA 0.494 5.135 4.640 0.000 0.000 0.245 483 D C 0.828 177.192 176.300 0.107 0.000 1.263 483 D CA 0.419 54.465 54.000 0.077 0.000 0.936 483 D CB 0.774 41.567 40.800 -0.013 0.000 1.053 483 D HN 0.419 nan 8.370 nan 0.000 0.507 484 G N -0.343 108.486 108.800 0.048 0.000 2.336 484 G HA2 0.398 4.358 3.960 0.000 0.000 0.286 484 G HA3 0.398 4.358 3.960 0.000 0.000 0.286 484 G C -1.165 173.655 174.900 -0.133 0.000 1.269 484 G CA -0.188 44.831 45.100 -0.136 0.000 0.873 484 G HN 0.408 nan 8.290 nan 0.000 0.494 485 V N -2.045 117.658 119.914 -0.352 0.000 3.074 485 V HA 0.937 5.057 4.120 0.000 0.000 0.314 485 V C 0.194 175.982 176.094 -0.510 0.000 1.117 485 V CA -0.495 61.597 62.300 -0.346 0.000 1.014 485 V CB 1.271 32.899 31.823 -0.326 0.000 1.057 485 V HN 1.958 nan 8.190 nan 0.000 0.438 486 V N 0.639 120.310 119.914 -0.405 0.000 2.581 486 V HA 0.755 4.875 4.120 0.000 0.000 0.303 486 V C -0.529 175.350 176.094 -0.358 0.000 1.041 486 V CA -0.761 61.305 62.300 -0.390 0.000 0.907 486 V CB 1.374 32.971 31.823 -0.376 0.000 0.994 486 V HN 0.883 nan 8.190 nan 0.000 0.442 487 L N 3.568 124.598 121.223 -0.321 0.000 2.322 487 L HA 0.798 5.138 4.340 0.000 0.000 0.281 487 L C 0.083 176.814 176.870 -0.232 0.000 1.014 487 L CA -0.209 54.455 54.840 -0.294 0.000 0.815 487 L CB 1.745 43.639 42.059 -0.275 0.000 1.247 487 L HN 0.897 nan 8.230 nan 0.000 0.421 488 S N 2.004 117.538 115.700 -0.276 0.000 2.541 488 S HA 0.678 5.148 4.470 0.000 0.000 0.280 488 S C -0.886 173.511 174.600 -0.337 0.000 1.112 488 S CA -0.526 57.513 58.200 -0.267 0.000 0.925 488 S CB 1.961 64.997 63.200 -0.273 0.000 1.067 488 S HN 0.250 nan 8.310 nan 0.000 0.479 489 V N 4.320 124.048 119.914 -0.310 0.000 2.432 489 V HA 0.543 4.663 4.120 0.000 0.000 0.275 489 V C -0.335 175.531 176.094 -0.380 0.000 1.043 489 V CA -0.457 61.627 62.300 -0.360 0.000 0.925 489 V CB 1.180 32.857 31.823 -0.243 0.000 0.985 489 V HN 0.696 nan 8.190 nan 0.000 0.466 490 V N 5.448 125.038 119.914 -0.541 0.000 2.540 490 V HA 0.485 4.605 4.120 0.000 0.000 0.302 490 V C -0.184 175.607 176.094 -0.504 0.000 1.035 490 V CA -0.679 61.251 62.300 -0.616 0.000 0.873 490 V CB 2.123 33.272 31.823 -1.124 0.000 0.992 490 V HN 0.587 nan 8.190 nan 0.000 0.428 491 V N 3.887 123.653 119.914 -0.247 0.000 2.427 491 V HA 0.600 4.720 4.120 0.000 0.000 0.286 491 V C 0.250 176.354 176.094 0.017 0.000 1.034 491 V CA -0.122 62.120 62.300 -0.097 0.000 0.893 491 V CB 1.903 33.696 31.823 -0.050 0.000 0.982 491 V HN 1.049 nan 8.190 nan 0.000 0.452 492 S N 4.400 120.136 115.700 0.060 0.000 2.486 492 S HA 0.389 4.859 4.470 0.000 0.000 0.144 492 S C -2.611 172.049 174.600 0.100 0.000 1.542 492 S CA -1.086 57.185 58.200 0.119 0.000 1.262 492 S CB 1.028 64.369 63.200 0.236 0.000 1.462 492 S HN 0.548 nan 8.310 nan 0.000 0.381 493 P HA 0.659 nan 4.420 nan 0.000 0.275 493 P C 0.391 177.720 177.300 0.047 0.000 1.228 493 P CA 0.328 63.458 63.100 0.049 0.000 0.786 493 P CB 1.245 32.957 31.700 0.019 0.000 0.927 494 G N 0.296 109.115 108.800 0.031 0.000 2.325 494 G HA2 0.453 4.414 3.960 0.000 0.000 0.297 494 G HA3 0.453 4.414 3.960 0.000 0.000 0.297 494 G C -1.517 173.392 174.900 0.016 0.000 1.448 494 G CA -0.291 44.823 45.100 0.024 0.000 0.838 494 G HN 0.453 nan 8.290 nan 0.000 0.579 495 A N -0.318 122.508 122.820 0.010 0.000 2.484 495 A HA 0.596 4.916 4.320 0.000 0.000 0.268 495 A C 1.619 179.205 177.584 0.004 0.000 1.114 495 A CA 1.482 53.522 52.037 0.005 0.000 0.780 495 A CB -0.419 18.583 19.000 0.003 0.000 1.061 495 A HN 2.816 nan 8.150 nan 0.000 0.505 496 G N 1.977 110.778 108.800 0.002 0.000 2.246 496 G HA2 -0.213 3.747 3.960 0.000 0.000 0.273 496 G HA3 -0.213 3.747 3.960 0.000 0.000 0.273 496 G C -0.055 174.844 174.900 -0.002 0.000 1.055 496 G CA 0.725 45.823 45.100 -0.003 0.000 0.851 496 G HN 0.970 nan 8.290 nan 0.000 0.500 497 Q N -0.635 119.170 119.800 0.008 0.000 2.375 497 Q HA 0.427 4.767 4.340 0.000 0.000 0.271 497 Q C -0.126 175.891 176.000 0.027 0.000 1.074 497 Q CA -1.185 54.629 55.803 0.017 0.000 0.808 497 Q CB 1.517 30.275 28.738 0.033 0.000 1.327 497 Q HN 0.093 nan 8.270 nan 0.000 0.441 498 K N 2.558 122.976 120.400 0.031 0.000 2.511 498 K HA 0.003 4.323 4.320 0.000 0.000 0.280 498 K C -1.794 174.859 176.600 0.088 0.000 1.008 498 K CA -1.049 55.270 56.287 0.054 0.000 1.050 498 K CB 0.140 32.679 32.500 0.065 0.000 0.889 498 K HN 0.412 nan 8.250 nan 0.000 0.484 499 P HA -0.077 nan 4.420 nan 0.000 0.223 499 P C -0.329 177.007 177.300 0.061 0.000 1.151 499 P CA 0.945 64.081 63.100 0.058 0.000 0.787 499 P CB 0.478 32.199 31.700 0.036 0.000 0.788 500 A N -0.965 121.904 122.820 0.083 0.000 2.608 500 A HA 0.674 4.995 4.320 0.000 0.000 0.292 500 A C -1.850 175.814 177.584 0.132 0.000 1.066 500 A CA -0.661 51.387 52.037 0.020 0.000 0.676 500 A CB 0.818 19.776 19.000 -0.070 0.000 1.277 500 A HN 0.115 nan 8.150 nan 0.000 0.413 501 Y N -1.338 118.913 120.300 -0.082 0.000 2.592 501 Y HA 0.678 5.228 4.550 0.000 0.000 0.334 501 Y C -1.286 174.460 175.900 -0.258 0.000 1.136 501 Y CA -1.120 56.910 58.100 -0.116 0.000 1.042 501 Y CB 1.051 39.464 38.460 -0.078 0.000 1.325 501 Y HN 0.784 nan 8.280 nan 0.000 0.457 502 L N 3.970 125.036 121.223 -0.262 0.000 2.360 502 L HA 0.490 4.830 4.340 0.000 0.000 0.276 502 L C -0.986 175.792 176.870 -0.153 0.000 1.121 502 L CA -0.705 53.828 54.840 -0.513 0.000 0.845 502 L CB 0.707 42.197 42.059 -0.949 0.000 1.143 502 L HN 0.762 nan 8.230 nan 0.000 0.452 503 L N 6.822 127.916 121.223 -0.215 0.000 2.307 503 L HA 0.573 4.914 4.340 0.000 0.000 0.284 503 L C -0.784 175.911 176.870 -0.291 0.000 1.023 503 L CA -0.033 54.690 54.840 -0.194 0.000 0.810 503 L CB 1.336 43.189 42.059 -0.343 0.000 1.231 503 L HN 0.471 nan 8.230 nan 0.000 0.423 504 I N 6.446 126.853 120.570 -0.273 0.000 2.389 504 I HA 0.369 4.540 4.170 0.000 0.000 0.288 504 I C -0.808 175.129 176.117 -0.301 0.000 0.999 504 I CA -0.529 60.590 61.300 -0.303 0.000 1.129 504 I CB 1.442 39.271 38.000 -0.284 0.000 1.288 504 I HN 0.485 nan 8.210 nan 0.000 0.444 505 L N 5.106 126.140 121.223 -0.315 0.000 2.334 505 L HA 0.474 4.815 4.340 0.000 0.000 0.273 505 L C 0.204 176.956 176.870 -0.195 0.000 1.013 505 L CA -0.889 53.796 54.840 -0.257 0.000 0.816 505 L CB 1.570 43.461 42.059 -0.280 0.000 1.278 505 L HN 0.526 nan 8.230 nan 0.000 0.431 506 N N 1.096 119.721 118.700 -0.126 0.000 2.475 506 N HA 0.116 4.856 4.740 0.000 0.000 0.267 506 N C 0.557 176.005 175.510 -0.104 0.000 1.169 506 N CA 0.251 53.245 53.050 -0.092 0.000 0.947 506 N CB 1.908 40.364 38.487 -0.050 0.000 1.061 506 N HN 0.774 nan 8.380 nan 0.000 0.466 507 A N 5.065 127.829 122.820 -0.094 0.000 2.067 507 A HA -0.085 4.235 4.320 0.000 0.000 0.219 507 A C 2.021 179.531 177.584 -0.124 0.000 1.158 507 A CA 0.932 52.940 52.037 -0.047 0.000 0.661 507 A CB -0.155 18.930 19.000 0.141 0.000 0.801 507 A HN 0.675 nan 8.150 nan 0.000 0.452 508 K N 0.276 120.574 120.400 -0.170 0.000 2.057 508 K HA -0.151 4.169 4.320 0.000 0.000 0.207 508 K C 0.624 176.937 176.600 -0.479 0.000 1.049 508 K CA 1.779 57.890 56.287 -0.294 0.000 0.931 508 K CB -0.146 32.263 32.500 -0.152 0.000 0.714 508 K HN 0.785 nan 8.250 nan 0.000 0.440 509 D N -1.586 118.620 120.400 -0.322 0.000 2.538 509 D HA 0.024 4.665 4.640 0.000 0.000 0.241 509 D C 0.534 176.780 176.300 -0.090 0.000 1.297 509 D CA -0.207 53.616 54.000 -0.295 0.000 0.804 509 D CB -0.345 40.464 40.800 0.015 0.000 1.122 509 D HN 0.076 nan 8.370 nan 0.000 0.519 510 L N 0.807 121.983 121.223 -0.078 0.000 4.179 510 L HA -0.221 4.120 4.340 0.000 0.000 0.418 510 L C 0.047 176.997 176.870 0.132 0.000 1.168 510 L CA 0.735 55.609 54.840 0.057 0.000 0.972 510 L CB -2.439 39.732 42.059 0.187 0.000 2.005 510 L HN 0.313 nan 8.230 nan 0.000 0.935 511 S N -0.805 114.947 115.700 0.086 0.000 2.580 511 S HA 0.379 4.849 4.470 0.000 0.000 0.274 511 S C 0.103 174.730 174.600 0.043 0.000 1.329 511 S CA -0.658 57.610 58.200 0.113 0.000 1.036 511 S CB 2.167 65.414 63.200 0.079 0.000 0.919 511 S HN 0.316 nan 8.310 nan 0.000 0.515 512 E N 1.177 121.424 120.200 0.079 0.000 2.360 512 E HA 0.250 4.600 4.350 0.000 0.000 0.269 512 E C -0.139 176.437 176.600 -0.040 0.000 1.022 512 E CA -0.552 55.840 56.400 -0.012 0.000 0.887 512 E CB 0.789 30.544 29.700 0.091 0.000 0.990 512 E HN 0.524 nan 8.360 nan 0.000 0.426 513 V N 3.228 123.083 119.914 -0.099 0.000 3.151 513 V HA 0.392 4.512 4.120 0.000 0.000 0.241 513 V C 0.146 176.171 176.094 -0.115 0.000 1.173 513 V CA 0.969 63.209 62.300 -0.101 0.000 1.154 513 V CB 0.592 32.336 31.823 -0.132 0.000 0.898 513 V HN 0.790 nan 8.190 nan 0.000 0.473 514 A N -0.207 122.531 122.820 -0.137 0.000 2.567 514 A HA 0.800 5.120 4.320 0.000 0.000 0.291 514 A C -1.190 176.312 177.584 -0.137 0.000 1.048 514 A CA -0.712 51.244 52.037 -0.135 0.000 0.661 514 A CB 1.252 20.164 19.000 -0.147 0.000 1.288 514 A HN 0.179 nan 8.150 nan 0.000 0.424 515 R N -0.537 119.884 120.500 -0.132 0.000 2.795 515 R HA 0.785 5.125 4.340 0.000 0.000 0.275 515 R C -0.782 175.465 176.300 -0.089 0.000 0.981 515 R CA -0.514 55.518 56.100 -0.112 0.000 0.917 515 R CB 2.533 32.705 30.300 -0.215 0.000 1.202 515 R HN 1.248 nan 8.270 nan 0.000 0.469 516 A N 2.071 124.870 122.820 -0.035 0.000 2.409 516 A HA 0.332 4.653 4.320 0.000 0.000 0.300 516 A C -0.789 176.841 177.584 0.077 0.000 1.273 516 A CA -0.719 51.314 52.037 -0.006 0.000 0.774 516 A CB 0.555 19.552 19.000 -0.006 0.000 1.144 516 A HN 0.724 nan 8.150 nan 0.000 0.472 517 E N 1.054 121.313 120.200 0.098 0.000 2.301 517 E HA 0.482 4.832 4.350 0.000 0.000 0.275 517 E C -0.005 176.682 176.600 0.144 0.000 1.030 517 E CA -0.676 55.812 56.400 0.146 0.000 0.852 517 E CB 2.032 31.812 29.700 0.133 0.000 1.060 517 E HN 0.605 nan 8.360 nan 0.000 0.401 518 V N -0.631 119.354 119.914 0.117 0.000 3.046 518 V HA 0.364 4.484 4.120 0.000 0.000 0.316 518 V C 0.240 176.374 176.094 0.067 0.000 1.104 518 V CA -0.823 61.528 62.300 0.085 0.000 1.006 518 V CB 2.019 33.863 31.823 0.036 0.000 1.058 518 V HN 0.614 nan 8.190 nan 0.000 0.440 519 E N 1.772 122.008 120.200 0.061 0.000 2.451 519 E HA 0.339 4.689 4.350 0.000 0.000 0.194 519 E C 0.070 176.699 176.600 0.049 0.000 1.027 519 E CA 0.257 56.685 56.400 0.046 0.000 0.914 519 E CB 0.473 30.195 29.700 0.036 0.000 1.054 519 E HN 0.828 nan 8.360 nan 0.000 0.461 520 I N -2.607 117.996 120.570 0.056 0.000 2.892 520 I HA 0.477 4.647 4.170 0.000 0.000 0.306 520 I C -0.155 175.989 176.117 0.045 0.000 1.078 520 I CA -1.365 59.973 61.300 0.063 0.000 1.032 520 I CB 1.816 39.876 38.000 0.100 0.000 1.229 520 I HN -0.349 nan 8.210 nan 0.000 0.435 521 N N 2.906 121.635 118.700 0.049 0.000 2.482 521 N HA 0.485 5.225 4.740 0.000 0.000 0.260 521 N C -1.190 174.345 175.510 0.043 0.000 1.236 521 N CA 0.007 53.075 53.050 0.030 0.000 0.938 521 N CB 0.716 39.222 38.487 0.031 0.000 1.128 521 N HN 0.633 nan 8.380 nan 0.000 0.448 522 I N 2.620 123.188 120.570 -0.003 0.000 2.478 522 I HA 0.341 4.511 4.170 0.000 0.000 0.287 522 I C -2.275 173.818 176.117 -0.039 0.000 1.042 522 I CA -2.035 59.268 61.300 0.005 0.000 1.067 522 I CB 2.243 40.179 38.000 -0.106 0.000 1.233 522 I HN 0.457 nan 8.210 nan 0.000 0.431 523 P HA 0.103 nan 4.420 nan 0.000 0.277 523 P C -0.140 177.088 177.300 -0.120 0.000 1.271 523 P CA -0.400 62.706 63.100 0.009 0.000 0.795 523 P CB 0.760 32.610 31.700 0.251 0.000 1.101 524 V N 0.923 120.729 119.914 -0.179 0.000 2.790 524 V HA 0.052 4.172 4.120 0.000 0.000 0.304 524 V C -0.004 175.854 176.094 -0.393 0.000 1.142 524 V CA 1.232 63.358 62.300 -0.288 0.000 1.282 524 V CB -0.481 31.203 31.823 -0.232 0.000 0.877 524 V HN 0.855 nan 8.190 nan 0.000 0.504 525 T N 4.535 118.816 114.554 -0.455 0.000 2.887 525 T HA 0.607 4.957 4.350 0.000 0.000 0.288 525 T C 0.268 174.675 174.700 -0.488 0.000 1.021 525 T CA -0.563 61.258 62.100 -0.465 0.000 1.000 525 T CB 1.548 70.236 68.868 -0.300 0.000 1.034 525 T HN 0.362 nan 8.240 nan 0.000 0.467 526 F N 0.302 120.227 119.950 -0.041 0.000 2.208 526 F HA 0.344 4.871 4.527 0.000 0.000 0.282 526 F C 1.507 177.119 175.800 -0.314 0.000 1.071 526 F CA 0.343 58.258 58.000 -0.141 0.000 1.228 526 F CB -0.174 38.876 39.000 0.082 0.000 1.088 526 F HN 0.569 nan 8.300 nan 0.000 0.512 527 H N -1.675 117.645 119.070 0.416 0.000 2.949 527 H HA 0.692 5.248 4.556 0.000 0.000 0.356 527 H C 0.053 175.515 175.328 0.223 0.000 1.212 527 H CA -0.455 55.791 56.048 0.329 0.000 1.136 527 H CB 1.471 31.451 29.762 0.363 0.000 1.869 527 H HN 0.266 nan 8.280 nan 0.000 0.556 528 G N -0.119 108.891 108.800 0.350 0.000 2.428 528 G HA2 0.441 4.402 3.960 0.000 0.000 0.305 528 G HA3 0.441 4.402 3.960 0.000 0.000 0.305 528 G C -1.969 173.070 174.900 0.232 0.000 1.260 528 G CA -0.363 44.888 45.100 0.251 0.000 0.853 528 G HN 0.572 nan 8.290 nan 0.000 0.480 529 L N -2.970 118.381 121.223 0.214 0.000 2.568 529 L HA 0.917 5.258 4.340 0.000 0.000 0.257 529 L C -1.526 175.492 176.870 0.247 0.000 1.024 529 L CA -1.198 53.776 54.840 0.224 0.000 0.854 529 L CB 1.685 43.879 42.059 0.226 0.000 1.460 529 L HN 0.651 nan 8.230 nan 0.000 0.409 530 F N 1.344 121.363 119.950 0.114 0.000 2.427 530 F HA 0.626 5.153 4.527 0.000 0.000 0.346 530 F C -0.013 175.853 175.800 0.111 0.000 1.120 530 F CA -0.336 57.719 58.000 0.091 0.000 1.033 530 F CB 1.230 40.252 39.000 0.036 0.000 1.126 530 F HN 0.745 nan 8.300 nan 0.000 0.462 531 K N 7.207 127.281 120.400 -0.544 0.000 2.334 531 K HA 0.312 4.632 4.320 0.000 0.000 0.265 531 K C -0.725 175.565 176.600 -0.516 0.000 1.039 531 K CA -0.591 55.502 56.287 -0.324 0.000 0.920 531 K CB 0.630 32.974 32.500 -0.259 0.000 1.160 531 K HN 0.638 nan 8.250 nan 0.000 0.451 532 K N 1.967 122.250 120.400 -0.196 0.000 2.326 532 K HA 0.107 4.427 4.320 0.000 0.000 0.275 532 K C -0.022 176.561 176.600 -0.027 0.000 1.018 532 K CA -0.124 56.136 56.287 -0.046 0.000 0.962 532 K CB 1.184 33.783 32.500 0.165 0.000 0.953 532 K HN 0.789 nan 8.250 nan 0.000 0.475 533 S N 0.000 115.705 115.700 0.009 0.000 2.498 533 S HA 0.000 4.470 4.470 0.000 0.000 0.327 533 S CA 0.000 58.215 58.200 0.025 0.000 1.107 533 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 533 S HN 0.000 nan 8.310 nan 0.000 0.517