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 1khn_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLENRAAQGN ITAPGGARRL TGDQTAALRN SLSDKPAKNI ILLIGDGMGD DATA SEQUENCE SEITAARNYA EGAGGFFKGI DALPLTGQYT HYALNKKTGK PDYVTDSAAS DATA SEQUENCE ATAWSTGVKT YNGALGVDIH EKDHPTILEM AKAAGLATGN VSTAELQHAT DATA SEQUENCE PAALVAHVTS RKcYGPSATS QKcPGNALEK GGKGSITEQL LNARADVTLG DATA SEQUENCE GGAKTFAETA TAGEWQGKTL REEAEARGYQ LVSDAASLNS VTEANQQKPL DATA SEQUENCE LGLFADGNMP VRWLGPKATY HGNIDKPAVT cTPNPQRNDS VPTLAQMTDK DATA SEQUENCE AIELLSKNEK GFFLQVEGAS IDKQNHAANP cGQIGETVDL DEAVQRALEF DATA SEQUENCE AKKEGNTLVI VTADHAHASQ IVAPDTKAPG LTQALNTKDG AVMVMSYGNS DATA SEQUENCE EEDSQEHTGS QLRIAAYGPH AANVVGLTDQ TDLFYTMKAA LGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.119 176.094 0.041 0.000 1.182 6 V CA 0.000 62.328 62.300 0.046 0.000 1.235 6 V CB 0.000 31.848 31.823 0.042 0.000 1.184 7 L N -1.581 119.680 121.223 0.063 0.000 2.469 7 L HA 0.946 5.286 4.340 0.000 0.000 0.253 7 L C 0.741 177.650 176.870 0.066 0.000 1.143 7 L CA -0.181 54.696 54.840 0.061 0.000 0.804 7 L CB 1.216 43.343 42.059 0.113 0.000 1.214 7 L HN 0.444 nan 8.230 nan 0.000 0.476 8 E N -0.424 119.808 120.200 0.053 0.000 1.374 8 E HA -0.012 4.338 4.350 0.000 0.000 0.215 8 E C -0.922 175.641 176.600 -0.062 0.000 1.048 8 E CA 0.085 56.525 56.400 0.067 0.000 1.129 8 E CB 0.232 29.940 29.700 0.013 0.000 4.608 8 E HN 0.751 nan 8.360 nan 0.000 0.729 9 N N 1.013 119.534 118.700 -0.298 0.000 2.576 9 N HA 0.235 4.975 4.740 0.000 0.000 0.269 9 N C -0.323 174.791 175.510 -0.660 0.000 1.058 9 N CA 0.009 52.645 53.050 -0.690 0.000 0.860 9 N CB 0.672 38.934 38.487 -0.375 0.000 1.249 9 N HN -0.145 nan 8.380 nan 0.000 0.525 10 R N 1.270 121.091 120.500 -1.132 0.000 2.577 10 R HA 0.385 4.725 4.340 0.000 0.000 0.344 10 R C -0.133 176.002 176.300 -0.274 0.000 1.037 10 R CA -0.319 55.541 56.100 -0.401 0.000 1.102 10 R CB 0.443 30.794 30.300 0.085 0.000 1.313 10 R HN 0.482 nan 8.270 nan 0.000 0.561 11 A N 1.035 123.585 122.820 -0.451 0.000 2.351 11 A HA 0.622 4.942 4.320 0.000 0.000 0.257 11 A C 0.365 177.881 177.584 -0.112 0.000 1.087 11 A CA -0.237 51.706 52.037 -0.156 0.000 0.798 11 A CB 0.426 19.335 19.000 -0.151 0.000 1.033 11 A HN 0.318 nan 8.150 nan 0.000 0.488 12 A N 0.589 123.377 122.820 -0.054 0.000 2.520 12 A HA 0.281 4.601 4.320 0.000 0.000 0.235 12 A C 1.080 178.629 177.584 -0.058 0.000 1.065 12 A CA -0.025 51.984 52.037 -0.046 0.000 0.764 12 A CB 0.103 19.085 19.000 -0.029 0.000 1.002 12 A HN 0.847 nan 8.150 nan 0.000 0.502 13 Q N 0.929 120.698 119.800 -0.052 0.000 2.079 13 Q HA 0.057 4.397 4.340 0.000 0.000 0.200 13 Q C 1.248 177.224 176.000 -0.041 0.000 0.974 13 Q CA 1.820 57.592 55.803 -0.051 0.000 0.840 13 Q CB -0.250 28.461 28.738 -0.044 0.000 0.898 13 Q HN 0.974 nan 8.270 nan 0.000 0.430 14 G N -0.214 108.566 108.800 -0.033 0.000 3.319 14 G HA2 0.065 4.026 3.960 0.000 0.000 0.158 14 G HA3 0.065 4.026 3.960 0.000 0.000 0.158 14 G C -1.012 173.874 174.900 -0.024 0.000 1.205 14 G CA -0.558 44.525 45.100 -0.028 0.000 1.252 14 G HN 0.211 nan 8.290 nan 0.000 0.668 15 N N 1.572 120.259 118.700 -0.021 0.000 2.405 15 N HA 0.131 4.871 4.740 0.000 0.000 0.260 15 N C 1.777 177.277 175.510 -0.017 0.000 1.152 15 N CA -0.171 52.868 53.050 -0.018 0.000 0.948 15 N CB 0.694 39.172 38.487 -0.016 0.000 1.111 15 N HN 0.467 nan 8.380 nan 0.000 0.485 16 I N 1.479 122.038 120.570 -0.017 0.000 2.916 16 I HA -0.111 4.059 4.170 0.000 0.000 0.267 16 I C 1.482 177.591 176.117 -0.013 0.000 1.263 16 I CA 0.913 62.203 61.300 -0.015 0.000 1.471 16 I CB -0.402 37.588 38.000 -0.016 0.000 1.089 16 I HN 0.427 nan 8.210 nan 0.000 0.468 17 T N -1.416 113.130 114.554 -0.013 0.000 3.065 17 T HA 0.523 4.873 4.350 0.000 0.000 0.252 17 T C 0.794 175.488 174.700 -0.010 0.000 1.099 17 T CA 0.166 62.259 62.100 -0.011 0.000 1.063 17 T CB -0.077 68.785 68.868 -0.011 0.000 0.948 17 T HN 0.407 nan 8.240 nan 0.000 0.506 18 A N 2.050 124.864 122.820 -0.011 0.000 2.320 18 A HA 0.736 5.056 4.320 0.000 0.000 0.334 18 A C -2.769 174.808 177.584 -0.011 0.000 1.147 18 A CA -2.258 49.773 52.037 -0.011 0.000 0.820 18 A CB 0.420 19.413 19.000 -0.012 0.000 1.218 18 A HN 0.142 nan 8.150 nan 0.000 0.482 19 P HA 0.215 nan 4.420 nan 0.000 0.261 19 P C 0.958 178.251 177.300 -0.011 0.000 1.183 19 P CA 2.090 65.184 63.100 -0.009 0.000 0.761 19 P CB 0.432 32.127 31.700 -0.008 0.000 0.785 20 G N 2.999 111.792 108.800 -0.011 0.000 2.168 20 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 20 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 20 G C 1.099 175.989 174.900 -0.017 0.000 0.997 20 G CA 0.310 45.402 45.100 -0.014 0.000 0.708 20 G HN 0.747 nan 8.290 nan 0.000 0.520 21 G N -0.610 108.181 108.800 -0.016 0.000 2.603 21 G HA2 0.425 4.385 3.960 0.000 0.000 0.214 21 G HA3 0.425 4.385 3.960 0.000 0.000 0.214 21 G C 1.625 176.512 174.900 -0.021 0.000 1.140 21 G CA 1.650 46.739 45.100 -0.019 0.000 0.800 21 G HN 1.371 nan 8.290 nan 0.000 0.533 22 A N 0.369 123.178 122.820 -0.017 0.000 2.081 22 A HA 0.350 4.670 4.320 0.000 0.000 0.214 22 A C 1.448 179.022 177.584 -0.017 0.000 1.158 22 A CA -0.308 51.719 52.037 -0.016 0.000 0.724 22 A CB -0.040 18.953 19.000 -0.011 0.000 0.826 22 A HN 0.300 nan 8.150 nan 0.000 0.463 23 R N -0.144 120.345 120.500 -0.018 0.000 2.678 23 R HA 0.059 4.400 4.340 0.000 0.000 0.264 23 R C 0.666 176.948 176.300 -0.030 0.000 0.995 23 R CA 0.507 56.595 56.100 -0.020 0.000 1.098 23 R CB 0.251 30.538 30.300 -0.021 0.000 0.949 23 R HN 0.414 nan 8.270 nan 0.000 0.422 24 R N 1.471 121.953 120.500 -0.029 0.000 2.316 24 R HA 0.198 4.538 4.340 0.000 0.000 0.201 24 R C 0.177 176.443 176.300 -0.056 0.000 0.888 24 R CA -0.034 56.038 56.100 -0.047 0.000 1.041 24 R CB 0.353 30.640 30.300 -0.021 0.000 1.115 24 R HN 0.383 nan 8.270 nan 0.000 0.559 25 L N 0.907 122.109 121.223 -0.035 0.000 2.349 25 L HA 0.141 4.481 4.340 0.000 0.000 0.275 25 L C 1.123 177.970 176.870 -0.038 0.000 1.115 25 L CA 0.046 54.867 54.840 -0.032 0.000 0.820 25 L CB 1.608 43.657 42.059 -0.016 0.000 1.135 25 L HN 0.010 nan 8.230 nan 0.000 0.445 26 T N 1.244 115.774 114.554 -0.041 0.000 2.901 26 T HA 0.175 4.525 4.350 0.000 0.000 0.252 26 T C 0.596 175.281 174.700 -0.026 0.000 1.035 26 T CA 0.843 62.919 62.100 -0.040 0.000 1.142 26 T CB 0.449 69.288 68.868 -0.047 0.000 0.869 26 T HN 0.844 nan 8.240 nan 0.000 0.442 27 G N -0.167 108.621 108.800 -0.021 0.000 2.846 27 G HA2 0.380 4.340 3.960 0.000 0.000 0.299 27 G HA3 0.380 4.340 3.960 0.000 0.000 0.299 27 G C -1.794 173.100 174.900 -0.009 0.000 1.242 27 G CA -0.469 44.622 45.100 -0.014 0.000 0.800 27 G HN 0.084 nan 8.290 nan 0.000 0.538 28 D N 0.158 120.554 120.400 -0.006 0.000 2.348 28 D HA 0.160 4.800 4.640 0.000 0.000 0.253 28 D C 0.934 177.234 176.300 -0.000 0.000 1.161 28 D CA 0.072 54.070 54.000 -0.003 0.000 0.876 28 D CB 1.581 42.380 40.800 -0.002 0.000 1.160 28 D HN 0.385 nan 8.370 nan 0.000 0.459 29 Q N 1.592 121.393 119.800 0.003 0.000 2.245 29 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 29 Q C 1.766 177.770 176.000 0.007 0.000 0.955 29 Q CA 0.684 56.491 55.803 0.007 0.000 0.870 29 Q CB 0.269 29.014 28.738 0.011 0.000 0.945 29 Q HN 0.559 nan 8.270 nan 0.000 0.461 30 T N 1.331 115.888 114.554 0.005 0.000 2.564 30 T HA -0.328 4.022 4.350 0.000 0.000 0.264 30 T C 1.871 176.573 174.700 0.002 0.000 1.100 30 T CA 1.919 64.021 62.100 0.003 0.000 1.171 30 T CB -0.444 68.425 68.868 0.002 0.000 0.863 30 T HN 0.476 nan 8.240 nan 0.000 0.430 31 A N 1.247 124.067 122.820 0.001 0.000 1.877 31 A HA 0.132 4.453 4.320 0.000 0.000 0.216 31 A C 2.666 180.252 177.584 0.002 0.000 1.186 31 A CA 2.139 54.176 52.037 0.000 0.000 0.620 31 A CB -1.203 17.797 19.000 -0.000 0.000 0.822 31 A HN 0.573 nan 8.150 nan 0.000 0.443 32 A N -0.557 122.266 122.820 0.005 0.000 1.933 32 A HA -0.018 4.302 4.320 0.000 0.000 0.218 32 A C 2.179 179.771 177.584 0.013 0.000 1.175 32 A CA 1.441 53.485 52.037 0.011 0.000 0.628 32 A CB -0.524 18.485 19.000 0.015 0.000 0.814 32 A HN 0.471 nan 8.150 nan 0.000 0.444 33 L N -1.583 119.646 121.223 0.011 0.000 2.093 33 L HA -0.115 4.225 4.340 0.000 0.000 0.208 33 L C 2.803 179.672 176.870 -0.002 0.000 1.085 33 L CA 1.333 56.179 54.840 0.009 0.000 0.755 33 L CB -0.352 41.713 42.059 0.010 0.000 0.904 33 L HN 0.390 nan 8.230 nan 0.000 0.435 34 R N 0.270 120.768 120.500 -0.004 0.000 2.120 34 R HA -0.129 4.211 4.340 0.000 0.000 0.234 34 R C 1.130 177.420 176.300 -0.017 0.000 1.123 34 R CA 1.300 57.393 56.100 -0.011 0.000 0.975 34 R CB 0.014 30.309 30.300 -0.009 0.000 0.866 34 R HN 0.301 nan 8.270 nan 0.000 0.446 35 N N -0.884 117.809 118.700 -0.011 0.000 2.322 35 N HA 0.062 4.802 4.740 0.000 0.000 0.216 35 N C -0.161 175.338 175.510 -0.019 0.000 1.144 35 N CA 0.204 53.246 53.050 -0.014 0.000 0.830 35 N CB 1.000 39.484 38.487 -0.005 0.000 1.034 35 N HN -0.008 nan 8.380 nan 0.000 0.484 36 S N -0.757 114.927 115.700 -0.027 0.000 2.604 36 S HA 0.293 4.763 4.470 0.000 0.000 0.235 36 S C 0.297 174.844 174.600 -0.087 0.000 1.043 36 S CA -0.340 57.831 58.200 -0.048 0.000 0.997 36 S CB 0.828 64.021 63.200 -0.011 0.000 0.956 36 S HN 0.180 nan 8.310 nan 0.000 0.535 37 L N 2.430 123.613 121.223 -0.068 0.000 2.283 37 L HA 0.474 4.814 4.340 0.000 0.000 0.287 37 L C -0.000 176.809 176.870 -0.101 0.000 1.073 37 L CA -0.081 54.711 54.840 -0.080 0.000 0.822 37 L CB 0.990 43.015 42.059 -0.056 0.000 1.186 37 L HN 0.063 nan 8.230 nan 0.000 0.436 38 S N 1.047 116.663 115.700 -0.140 0.000 2.538 38 S HA 0.374 4.844 4.470 0.000 0.000 0.288 38 S C -0.046 174.393 174.600 -0.269 0.000 1.108 38 S CA -0.775 57.327 58.200 -0.164 0.000 0.971 38 S CB 1.449 64.560 63.200 -0.149 0.000 1.041 38 S HN 0.708 nan 8.310 nan 0.000 0.483 39 D N 2.267 122.496 120.400 -0.285 0.000 2.398 39 D HA 0.099 4.739 4.640 0.000 0.000 0.210 39 D C 0.323 176.369 176.300 -0.423 0.000 1.094 39 D CA -0.184 53.525 54.000 -0.484 0.000 0.839 39 D CB -0.198 40.444 40.800 -0.264 0.000 0.963 39 D HN 0.623 nan 8.370 nan 0.000 0.506 40 K N 1.443 121.723 120.400 -0.201 0.000 2.380 40 K HA 0.221 4.541 4.320 0.000 0.000 0.267 40 K C -2.231 174.421 176.600 0.087 0.000 0.990 40 K CA -1.247 55.013 56.287 -0.045 0.000 0.946 40 K CB -0.268 32.213 32.500 -0.033 0.000 0.937 40 K HN -0.069 nan 8.250 nan 0.000 0.491 41 P HA 0.000 nan 4.420 nan 0.000 0.271 41 P C -0.763 176.610 177.300 0.121 0.000 1.216 41 P CA -0.236 63.006 63.100 0.237 0.000 0.776 41 P CB 1.119 32.879 31.700 0.101 0.000 0.881 42 A N 3.163 126.035 122.820 0.087 0.000 2.332 42 A HA 0.175 4.495 4.320 0.000 0.000 0.258 42 A C 1.353 178.933 177.584 -0.008 0.000 1.087 42 A CA -0.249 51.803 52.037 0.025 0.000 0.802 42 A CB 0.159 19.154 19.000 -0.008 0.000 1.042 42 A HN 0.671 nan 8.150 nan 0.000 0.489 43 K N 0.034 120.426 120.400 -0.013 0.000 2.262 43 K HA 0.054 4.374 4.320 0.000 0.000 0.200 43 K C -0.113 176.460 176.600 -0.046 0.000 1.058 43 K CA 0.451 56.737 56.287 -0.001 0.000 0.974 43 K CB 0.030 32.550 32.500 0.033 0.000 0.910 43 K HN 0.827 nan 8.250 nan 0.000 0.484 44 N N 0.067 118.688 118.700 -0.131 0.000 2.469 44 N HA 0.424 5.164 4.740 0.000 0.000 0.286 44 N C -0.992 174.327 175.510 -0.318 0.000 1.275 44 N CA -0.507 52.296 53.050 -0.411 0.000 0.790 44 N CB 2.094 40.066 38.487 -0.858 0.000 1.446 44 N HN -0.017 nan 8.380 nan 0.000 0.501 45 I N 1.002 121.319 120.570 -0.422 0.000 2.722 45 I HA 0.401 4.571 4.170 0.000 0.000 0.292 45 I C -1.175 174.766 176.117 -0.294 0.000 1.267 45 I CA -0.497 60.676 61.300 -0.211 0.000 1.036 45 I CB 2.422 40.416 38.000 -0.011 0.000 1.281 45 I HN 0.287 nan 8.210 nan 0.000 0.423 46 I N 6.465 126.927 120.570 -0.180 0.000 2.466 46 I HA 0.395 4.565 4.170 0.000 0.000 0.289 46 I C -1.214 174.814 176.117 -0.149 0.000 1.026 46 I CA -0.727 60.468 61.300 -0.174 0.000 1.078 46 I CB 2.314 40.281 38.000 -0.054 0.000 1.249 46 I HN 0.260 nan 8.210 nan 0.000 0.429 47 L N 7.725 128.826 121.223 -0.204 0.000 2.316 47 L HA 0.530 4.870 4.340 0.000 0.000 0.280 47 L C -1.321 175.442 176.870 -0.178 0.000 1.006 47 L CA -0.316 54.418 54.840 -0.177 0.000 0.836 47 L CB 1.090 43.052 42.059 -0.162 0.000 1.221 47 L HN 0.392 nan 8.230 nan 0.000 0.418 48 L N 6.276 127.397 121.223 -0.169 0.000 2.282 48 L HA 0.508 4.848 4.340 0.000 0.000 0.288 48 L C -0.346 176.402 176.870 -0.204 0.000 1.033 48 L CA -0.314 54.431 54.840 -0.158 0.000 0.807 48 L CB 1.532 43.507 42.059 -0.140 0.000 1.209 48 L HN 0.512 nan 8.230 nan 0.000 0.423 49 I N 2.345 122.804 120.570 -0.183 0.000 2.465 49 I HA 0.419 4.589 4.170 0.000 0.000 0.291 49 I C 0.563 176.592 176.117 -0.146 0.000 1.014 49 I CA -0.411 60.760 61.300 -0.216 0.000 1.093 49 I CB 1.966 39.836 38.000 -0.217 0.000 1.267 49 I HN 0.572 nan 8.210 nan 0.000 0.431 50 G N 4.485 113.185 108.800 -0.167 0.000 2.415 50 G HA2 0.170 4.130 3.960 0.000 0.000 0.317 50 G HA3 0.170 4.130 3.960 0.000 0.000 0.317 50 G C -0.319 174.499 174.900 -0.137 0.000 1.152 50 G CA -0.367 44.644 45.100 -0.148 0.000 0.956 50 G HN 0.627 nan 8.290 nan 0.000 0.458 51 D N 2.160 122.511 120.400 -0.081 0.000 2.349 51 D HA 0.280 4.920 4.640 0.000 0.000 0.266 51 D C 1.369 177.588 176.300 -0.135 0.000 1.293 51 D CA 1.581 55.539 54.000 -0.071 0.000 0.926 51 D CB 0.504 41.343 40.800 0.064 0.000 1.090 51 D HN 0.809 nan 8.370 nan 0.000 0.502 52 G N 4.219 112.805 108.800 -0.356 0.000 2.132 52 G HA2 -0.278 3.682 3.960 0.000 0.000 0.234 52 G HA3 -0.278 3.682 3.960 0.000 0.000 0.234 52 G C 0.490 175.322 174.900 -0.113 0.000 0.989 52 G CA 0.163 45.111 45.100 -0.253 0.000 0.676 52 G HN 0.569 nan 8.290 nan 0.000 0.522 53 M N 2.006 121.509 119.600 -0.162 0.000 2.852 53 M HA 0.488 4.968 4.480 0.000 0.000 0.321 53 M C 1.016 177.256 176.300 -0.101 0.000 1.337 53 M CA 0.358 55.585 55.300 -0.121 0.000 1.406 53 M CB -0.445 32.066 32.600 -0.148 0.000 1.152 53 M HN 0.268 nan 8.290 nan 0.000 0.508 54 G N 1.559 110.329 108.800 -0.049 0.000 2.535 54 G HA2 0.109 4.069 3.960 0.000 0.000 0.282 54 G HA3 0.109 4.069 3.960 0.000 0.000 0.282 54 G C 0.289 175.184 174.900 -0.009 0.000 1.350 54 G CA -0.371 44.721 45.100 -0.014 0.000 1.039 54 G HN 0.631 nan 8.290 nan 0.000 0.509 55 D N -0.637 119.772 120.400 0.014 0.000 2.144 55 D HA -0.146 4.494 4.640 0.000 0.000 0.199 55 D C 2.493 178.808 176.300 0.024 0.000 0.984 55 D CA 1.598 55.609 54.000 0.019 0.000 0.834 55 D CB -0.091 40.727 40.800 0.029 0.000 0.955 55 D HN 0.289 nan 8.370 nan 0.000 0.465 56 S N 0.035 115.749 115.700 0.023 0.000 2.474 56 S HA -0.147 4.323 4.470 0.000 0.000 0.235 56 S C 1.579 176.183 174.600 0.007 0.000 0.997 56 S CA 0.977 59.186 58.200 0.014 0.000 0.949 56 S CB 0.131 63.335 63.200 0.007 0.000 0.766 56 S HN 0.048 nan 8.310 nan 0.000 0.517 57 E N 0.720 120.922 120.200 0.003 0.000 2.216 57 E HA 0.256 4.606 4.350 0.000 0.000 0.192 57 E C 1.821 178.432 176.600 0.019 0.000 0.973 57 E CA 0.600 56.994 56.400 -0.009 0.000 0.851 57 E CB -0.121 29.555 29.700 -0.039 0.000 0.804 57 E HN 0.557 nan 8.360 nan 0.000 0.477 58 I N 0.387 120.976 120.570 0.032 0.000 2.202 58 I HA -0.234 3.936 4.170 0.000 0.000 0.242 58 I C 1.999 178.231 176.117 0.192 0.000 1.091 58 I CA 1.148 62.509 61.300 0.102 0.000 1.368 58 I CB -0.469 37.574 38.000 0.071 0.000 1.058 58 I HN 0.091 nan 8.210 nan 0.000 0.410 59 T N 1.116 115.735 114.554 0.107 0.000 2.622 59 T HA -0.204 4.146 4.350 0.000 0.000 0.266 59 T C 2.060 176.816 174.700 0.093 0.000 1.047 59 T CA 1.779 63.930 62.100 0.085 0.000 1.159 59 T CB -0.420 68.478 68.868 0.051 0.000 0.863 59 T HN 0.479 nan 8.240 nan 0.000 0.422 60 A N 0.958 123.826 122.820 0.080 0.000 2.076 60 A HA 0.130 4.450 4.320 0.000 0.000 0.220 60 A C 2.431 180.104 177.584 0.148 0.000 1.160 60 A CA 1.847 53.938 52.037 0.090 0.000 0.653 60 A CB -0.762 18.265 19.000 0.045 0.000 0.801 60 A HN 0.537 nan 8.150 nan 0.000 0.455 61 A N -0.756 122.178 122.820 0.190 0.000 1.984 61 A HA 0.079 4.400 4.320 0.000 0.000 0.214 61 A C 2.167 179.966 177.584 0.357 0.000 1.173 61 A CA 1.066 53.281 52.037 0.296 0.000 0.673 61 A CB -0.332 18.839 19.000 0.286 0.000 0.830 61 A HN 0.522 nan 8.150 nan 0.000 0.453 62 R N 0.057 120.656 120.500 0.165 0.000 2.062 62 R HA -0.142 4.198 4.340 0.000 0.000 0.231 62 R C 1.719 177.953 176.300 -0.111 0.000 1.136 62 R CA 1.690 57.579 56.100 -0.351 0.000 0.948 62 R CB -0.379 29.730 30.300 -0.318 0.000 0.845 62 R HN 0.431 nan 8.270 nan 0.000 0.430 63 N N -0.039 118.667 118.700 0.010 0.000 2.091 63 N HA -0.244 4.496 4.740 0.000 0.000 0.193 63 N C 1.431 176.987 175.510 0.077 0.000 1.021 63 N CA 1.629 54.701 53.050 0.036 0.000 0.862 63 N CB -0.519 38.009 38.487 0.069 0.000 1.018 63 N HN 0.352 nan 8.380 nan 0.000 0.429 64 Y N 0.347 120.674 120.300 0.046 0.000 2.231 64 Y HA 0.219 4.769 4.550 0.000 0.000 0.294 64 Y C 2.174 178.137 175.900 0.105 0.000 1.120 64 Y CA 1.344 59.497 58.100 0.089 0.000 1.141 64 Y CB -0.434 38.120 38.460 0.156 0.000 1.022 64 Y HN 0.045 nan 8.280 nan 0.000 0.523 65 A N -0.372 122.700 122.820 0.421 0.000 1.935 65 A HA 0.009 4.329 4.320 0.000 0.000 0.214 65 A C 1.692 179.324 177.584 0.080 0.000 1.178 65 A CA 1.548 53.796 52.037 0.352 0.000 0.640 65 A CB -0.163 19.122 19.000 0.476 0.000 0.825 65 A HN 0.450 nan 8.150 nan 0.000 0.447 66 E N -1.070 119.091 120.200 -0.064 0.000 2.562 66 E HA 0.316 4.666 4.350 0.000 0.000 0.214 66 E C 0.656 177.195 176.600 -0.102 0.000 0.979 66 E CA 0.536 56.858 56.400 -0.130 0.000 1.002 66 E CB 0.325 29.845 29.700 -0.300 0.000 1.048 66 E HN 0.694 nan 8.360 nan 0.000 0.488 67 G N 1.471 110.222 108.800 -0.082 0.000 2.728 67 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 67 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 67 G C 0.981 175.847 174.900 -0.056 0.000 1.337 67 G CA 0.044 45.105 45.100 -0.064 0.000 0.861 67 G HN 0.231 nan 8.290 nan 0.000 0.597 68 A N 1.056 123.855 122.820 -0.034 0.000 1.923 68 A HA 0.007 4.327 4.320 0.000 0.000 0.222 68 A C 2.735 180.306 177.584 -0.022 0.000 1.258 68 A CA 3.001 55.025 52.037 -0.022 0.000 0.670 68 A CB -0.816 18.177 19.000 -0.013 0.000 0.834 68 A HN 2.544 nan 8.150 nan 0.000 0.470 69 G N -1.029 107.758 108.800 -0.022 0.000 3.262 69 G HA2 0.431 4.391 3.960 0.000 0.000 0.228 69 G HA3 0.431 4.391 3.960 0.000 0.000 0.228 69 G C 0.671 175.566 174.900 -0.009 0.000 1.197 69 G CA 0.653 45.745 45.100 -0.014 0.000 0.819 69 G HN 0.800 nan 8.290 nan 0.000 0.531 70 G N -0.239 108.545 108.800 -0.026 0.000 2.525 70 G HA2 0.473 4.433 3.960 0.000 0.000 0.276 70 G HA3 0.473 4.433 3.960 0.000 0.000 0.276 70 G C -0.867 174.070 174.900 0.063 0.000 1.388 70 G CA -0.646 44.439 45.100 -0.024 0.000 1.050 70 G HN 0.610 nan 8.290 nan 0.000 0.520 71 F N -1.449 118.382 119.950 -0.199 0.000 2.688 71 F HA 0.458 4.985 4.527 0.000 0.000 0.332 71 F C -1.842 173.882 175.800 -0.127 0.000 1.131 71 F CA -1.374 56.541 58.000 -0.142 0.000 1.113 71 F CB 0.690 39.656 39.000 -0.056 0.000 1.359 71 F HN 0.301 nan 8.300 nan 0.000 0.551 72 F N 6.333 125.957 119.950 -0.544 0.000 2.502 72 F HA 0.292 4.820 4.527 0.000 0.000 0.371 72 F C 1.621 176.844 175.800 -0.962 0.000 1.083 72 F CA -0.114 57.572 58.000 -0.524 0.000 1.174 72 F CB 0.954 39.765 39.000 -0.316 0.000 1.096 72 F HN 0.575 nan 8.300 nan 0.000 0.545 73 K N 2.207 122.357 120.400 -0.417 0.000 2.360 73 K HA -0.104 4.216 4.320 0.000 0.000 0.201 73 K C 1.576 178.053 176.600 -0.204 0.000 1.046 73 K CA 1.054 57.160 56.287 -0.302 0.000 0.940 73 K CB -0.090 32.409 32.500 -0.001 0.000 0.748 73 K HN 0.892 nan 8.250 nan 0.000 0.465 74 G N 0.263 108.956 108.800 -0.178 0.000 2.613 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.218 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.218 74 G C 1.415 176.220 174.900 -0.159 0.000 1.508 74 G CA -0.207 44.807 45.100 -0.143 0.000 0.788 74 G HN 0.099 nan 8.290 nan 0.000 0.603 75 I N 1.594 122.050 120.570 -0.189 0.000 2.229 75 I HA -0.218 3.952 4.170 0.000 0.000 0.250 75 I C 1.619 177.679 176.117 -0.096 0.000 1.096 75 I CA 1.537 62.728 61.300 -0.180 0.000 1.358 75 I CB 0.000 37.811 38.000 -0.316 0.000 1.047 75 I HN 0.149 nan 8.210 nan 0.000 0.422 76 D N 0.222 120.559 120.400 -0.106 0.000 2.360 76 D HA 0.134 4.774 4.640 0.000 0.000 0.210 76 D C 1.813 178.120 176.300 0.013 0.000 1.047 76 D CA 0.577 54.543 54.000 -0.057 0.000 0.854 76 D CB 0.391 41.142 40.800 -0.080 0.000 0.936 76 D HN 0.292 nan 8.370 nan 0.000 0.514 77 A N 0.420 123.211 122.820 -0.049 0.000 2.259 77 A HA 0.127 4.447 4.320 0.000 0.000 0.208 77 A C 0.831 178.454 177.584 0.065 0.000 1.201 77 A CA -0.040 52.051 52.037 0.091 0.000 0.824 77 A CB -0.347 18.678 19.000 0.042 0.000 0.838 77 A HN 0.108 nan 8.150 nan 0.000 0.485 78 L N 1.242 122.496 121.223 0.051 0.000 2.261 78 L HA 0.229 4.569 4.340 0.000 0.000 0.289 78 L C -1.025 175.906 176.870 0.103 0.000 1.059 78 L CA -1.720 53.170 54.840 0.083 0.000 0.816 78 L CB 1.152 43.241 42.059 0.049 0.000 1.191 78 L HN 0.137 nan 8.230 nan 0.000 0.431 79 P HA -0.163 nan 4.420 nan 0.000 0.214 79 P C 0.337 177.680 177.300 0.072 0.000 1.163 79 P CA 1.138 64.305 63.100 0.112 0.000 0.889 79 P CB 0.293 32.077 31.700 0.140 0.000 0.790 80 L N 0.899 122.158 121.223 0.061 0.000 2.305 80 L HA 0.300 4.640 4.340 0.000 0.000 0.281 80 L C 0.926 177.810 176.870 0.023 0.000 1.085 80 L CA 0.425 55.284 54.840 0.032 0.000 0.813 80 L CB 0.321 42.389 42.059 0.015 0.000 1.157 80 L HN 0.148 nan 8.230 nan 0.000 0.436 81 T N -0.343 114.222 114.554 0.017 0.000 2.883 81 T HA 0.928 5.278 4.350 0.000 0.000 0.301 81 T C -0.201 174.503 174.700 0.008 0.000 1.158 81 T CA -0.582 61.521 62.100 0.005 0.000 1.007 81 T CB 2.620 71.495 68.868 0.011 0.000 1.186 81 T HN 0.829 nan 8.240 nan 0.000 0.499 82 G N 0.275 109.072 108.800 -0.005 0.000 2.600 82 G HA2 0.585 4.545 3.960 0.000 0.000 0.293 82 G HA3 0.585 4.545 3.960 0.000 0.000 0.293 82 G C -2.240 172.661 174.900 0.001 0.000 1.408 82 G CA -0.935 44.174 45.100 0.014 0.000 0.782 82 G HN 0.761 nan 8.290 nan 0.000 0.482 83 Q N -0.566 119.262 119.800 0.046 0.000 2.365 83 Q HA 0.681 5.021 4.340 0.000 0.000 0.269 83 Q C -1.150 174.963 176.000 0.189 0.000 1.061 83 Q CA -0.818 55.031 55.803 0.076 0.000 0.816 83 Q CB 2.537 31.331 28.738 0.092 0.000 1.325 83 Q HN 0.730 nan 8.270 nan 0.000 0.446 84 Y N -1.939 118.425 120.300 0.106 0.000 2.576 84 Y HA 0.806 5.356 4.550 0.000 0.000 0.346 84 Y C -0.829 175.166 175.900 0.158 0.000 1.018 84 Y CA -1.938 56.236 58.100 0.124 0.000 1.050 84 Y CB 0.400 38.932 38.460 0.121 0.000 1.280 84 Y HN 0.579 nan 8.280 nan 0.000 0.474 85 T N 0.437 115.101 114.554 0.185 0.000 2.909 85 T HA 0.466 4.816 4.350 0.000 0.000 0.286 85 T C -0.520 174.063 174.700 -0.194 0.000 1.002 85 T CA -0.228 61.874 62.100 0.003 0.000 1.074 85 T CB 0.656 69.610 68.868 0.143 0.000 0.984 85 T HN 0.941 nan 8.240 nan 0.000 0.495 86 H N -1.225 117.837 119.070 -0.014 0.000 2.777 86 H HA 0.307 4.863 4.556 0.000 0.000 0.244 86 H C -0.531 174.770 175.328 -0.044 0.000 1.185 86 H CA -1.219 54.760 56.048 -0.116 0.000 0.945 86 H CB -1.223 28.544 29.762 0.008 0.000 1.994 86 H HN 0.708 nan 8.280 nan 0.000 0.638 87 Y N 0.512 120.795 120.300 -0.028 0.000 2.497 87 Y HA 0.593 5.143 4.550 0.000 0.000 0.334 87 Y C 0.506 176.406 175.900 -0.001 0.000 1.199 87 Y CA -0.817 57.294 58.100 0.018 0.000 1.425 87 Y CB 0.397 38.869 38.460 0.019 0.000 1.291 87 Y HN 0.332 nan 8.280 nan 0.000 0.562 88 A N 4.626 127.501 122.820 0.092 0.000 2.388 88 A HA 0.799 5.119 4.320 0.000 0.000 0.280 88 A C -0.674 176.939 177.584 0.048 0.000 1.377 88 A CA -0.969 51.071 52.037 0.005 0.000 0.863 88 A CB 0.382 19.381 19.000 -0.002 0.000 1.416 88 A HN 0.845 nan 8.150 nan 0.000 0.517 89 L N -0.067 121.167 121.223 0.019 0.000 2.371 89 L HA 0.369 4.709 4.340 0.000 0.000 0.262 89 L C -0.223 176.668 176.870 0.034 0.000 1.006 89 L CA -0.842 54.013 54.840 0.025 0.000 0.818 89 L CB 1.789 43.863 42.059 0.024 0.000 1.354 89 L HN 0.764 nan 8.230 nan 0.000 0.415 90 N N 1.949 120.650 118.700 0.001 0.000 2.422 90 N HA 0.040 4.780 4.740 0.000 0.000 0.264 90 N C 0.589 176.102 175.510 0.005 0.000 1.063 90 N CA 0.046 53.097 53.050 0.001 0.000 0.959 90 N CB 1.537 40.006 38.487 -0.030 0.000 1.087 90 N HN 0.650 nan 8.380 nan 0.000 0.483 91 K N 4.086 124.484 120.400 -0.003 0.000 2.059 91 K HA -0.196 4.124 4.320 0.000 0.000 0.212 91 K C 1.245 177.789 176.600 -0.095 0.000 1.050 91 K CA 1.487 57.703 56.287 -0.118 0.000 0.927 91 K CB 0.219 32.484 32.500 -0.392 0.000 0.714 91 K HN 0.536 nan 8.250 nan 0.000 0.447 92 K N -0.331 120.024 120.400 -0.074 0.000 1.964 92 K HA -0.120 4.200 4.320 0.000 0.000 0.218 92 K C 2.370 178.959 176.600 -0.019 0.000 1.043 92 K CA 2.066 58.325 56.287 -0.047 0.000 0.966 92 K CB -0.869 31.605 32.500 -0.042 0.000 0.739 92 K HN 0.396 nan 8.250 nan 0.000 0.443 93 T N -1.669 112.875 114.554 -0.017 0.000 2.833 93 T HA -0.055 4.295 4.350 0.000 0.000 0.269 93 T C 1.544 176.244 174.700 0.000 0.000 1.054 93 T CA 1.387 63.482 62.100 -0.008 0.000 1.135 93 T CB -0.572 68.287 68.868 -0.014 0.000 0.869 93 T HN 0.580 nan 8.240 nan 0.000 0.466 94 G N 1.140 109.938 108.800 -0.004 0.000 2.136 94 G HA2 -0.205 3.755 3.960 0.000 0.000 0.242 94 G HA3 -0.205 3.755 3.960 0.000 0.000 0.242 94 G C 0.014 174.910 174.900 -0.007 0.000 0.989 94 G CA 0.086 45.187 45.100 0.002 0.000 0.682 94 G HN 0.623 nan 8.290 nan 0.000 0.522 95 K N 0.413 120.796 120.400 -0.028 0.000 2.118 95 K HA 0.490 4.810 4.320 0.000 0.000 0.264 95 K C -2.284 174.251 176.600 -0.109 0.000 1.000 95 K CA -2.203 54.047 56.287 -0.062 0.000 0.929 95 K CB 0.740 33.198 32.500 -0.069 0.000 1.021 95 K HN 0.059 nan 8.250 nan 0.000 0.463 96 P HA 0.039 nan 4.420 nan 0.000 0.271 96 P C -0.795 176.193 177.300 -0.520 0.000 1.216 96 P CA -0.031 62.899 63.100 -0.284 0.000 0.776 96 P CB 0.474 31.881 31.700 -0.489 0.000 0.881 97 D N 1.653 121.872 120.400 -0.302 0.000 2.461 97 D HA 0.143 4.783 4.640 0.000 0.000 0.240 97 D C 0.242 176.460 176.300 -0.137 0.000 1.094 97 D CA -0.526 53.327 54.000 -0.245 0.000 0.868 97 D CB 0.271 41.032 40.800 -0.065 0.000 1.062 97 D HN 0.228 nan 8.370 nan 0.000 0.530 98 Y N 1.602 121.948 120.300 0.077 0.000 2.465 98 Y HA -0.044 4.506 4.550 0.000 0.000 0.289 98 Y C 0.995 176.967 175.900 0.119 0.000 1.150 98 Y CA 0.461 58.611 58.100 0.084 0.000 1.293 98 Y CB -0.044 38.433 38.460 0.029 0.000 0.977 98 Y HN 0.168 nan 8.280 nan 0.000 0.556 99 V N 0.498 120.544 119.914 0.220 0.000 2.325 99 V HA 0.199 4.319 4.120 0.000 0.000 0.280 99 V C 0.301 176.465 176.094 0.118 0.000 1.016 99 V CA -0.989 61.421 62.300 0.184 0.000 0.818 99 V CB 1.072 32.971 31.823 0.127 0.000 1.019 99 V HN 0.092 nan 8.190 nan 0.000 0.434 100 T N 3.131 117.787 114.554 0.171 0.000 2.828 100 T HA 0.308 4.658 4.350 0.000 0.000 0.290 100 T C -0.068 174.639 174.700 0.011 0.000 1.019 100 T CA -0.370 61.789 62.100 0.098 0.000 1.031 100 T CB 0.954 69.918 68.868 0.160 0.000 1.001 100 T HN 0.890 nan 8.240 nan 0.000 0.531 101 D N 0.781 121.167 120.400 -0.023 0.000 2.588 101 D HA 0.334 4.974 4.640 0.000 0.000 0.268 101 D C 1.082 177.432 176.300 0.084 0.000 1.176 101 D CA -0.613 53.356 54.000 -0.052 0.000 1.080 101 D CB 0.378 41.124 40.800 -0.090 0.000 1.186 101 D HN 0.434 nan 8.370 nan 0.000 0.619 102 S N -0.812 114.984 115.700 0.160 0.000 2.402 102 S HA 0.012 4.482 4.470 0.000 0.000 0.229 102 S C 1.788 176.378 174.600 -0.017 0.000 1.021 102 S CA 0.979 59.302 58.200 0.206 0.000 0.974 102 S CB -0.344 63.005 63.200 0.248 0.000 0.800 102 S HN 0.640 nan 8.310 nan 0.000 0.484 103 A N 1.727 124.486 122.820 -0.103 0.000 1.861 103 A HA 0.407 4.727 4.320 0.000 0.000 0.212 103 A C 2.373 179.804 177.584 -0.256 0.000 1.199 103 A CA 1.178 53.090 52.037 -0.209 0.000 0.613 103 A CB -1.201 17.676 19.000 -0.204 0.000 0.846 103 A HN 0.472 nan 8.150 nan 0.000 0.446 104 A N 0.612 123.303 122.820 -0.215 0.000 1.908 104 A HA -0.135 4.185 4.320 0.000 0.000 0.218 104 A C 2.506 179.957 177.584 -0.222 0.000 1.181 104 A CA 2.581 54.479 52.037 -0.230 0.000 0.627 104 A CB -0.999 17.899 19.000 -0.169 0.000 0.818 104 A HN 0.882 nan 8.150 nan 0.000 0.445 105 S N 0.286 115.899 115.700 -0.146 0.000 2.355 105 S HA 0.048 4.518 4.470 0.000 0.000 0.222 105 S C 2.173 176.471 174.600 -0.504 0.000 1.031 105 S CA 1.261 59.398 58.200 -0.104 0.000 0.993 105 S CB -0.865 62.426 63.200 0.152 0.000 0.859 105 S HN 0.918 nan 8.310 nan 0.000 0.453 106 A N 1.761 124.136 122.820 -0.742 0.000 1.902 106 A HA -0.054 4.266 4.320 0.000 0.000 0.217 106 A C 2.407 179.278 177.584 -1.187 0.000 1.181 106 A CA 2.116 53.271 52.037 -1.470 0.000 0.623 106 A CB -1.676 16.894 19.000 -0.716 0.000 0.818 106 A HN 0.539 nan 8.150 nan 0.000 0.443 107 T N 0.058 114.218 114.554 -0.656 0.000 2.788 107 T HA -0.002 4.348 4.350 0.000 0.000 0.268 107 T C 2.174 176.616 174.700 -0.430 0.000 1.044 107 T CA 1.456 63.271 62.100 -0.474 0.000 1.139 107 T CB -0.377 68.278 68.868 -0.355 0.000 0.867 107 T HN 0.601 nan 8.240 nan 0.000 0.454 108 A N 1.102 123.690 122.820 -0.388 0.000 1.933 108 A HA -0.084 4.236 4.320 0.000 0.000 0.218 108 A C 2.081 179.618 177.584 -0.078 0.000 1.175 108 A CA 1.704 53.602 52.037 -0.233 0.000 0.628 108 A CB -0.863 18.034 19.000 -0.172 0.000 0.814 108 A HN 0.875 nan 8.150 nan 0.000 0.444 109 W N 0.304 121.605 121.300 0.002 0.000 2.737 109 W HA 0.134 4.794 4.660 0.000 0.000 0.262 109 W C 1.624 178.254 176.519 0.184 0.000 1.282 109 W CA 0.934 58.340 57.345 0.102 0.000 1.386 109 W CB -0.836 28.695 29.460 0.118 0.000 1.099 109 W HN 0.250 nan 8.180 nan 0.000 0.621 110 S N -1.231 114.454 115.700 -0.025 0.000 2.503 110 S HA 0.087 4.557 4.470 0.000 0.000 0.217 110 S C 1.389 176.031 174.600 0.069 0.000 0.999 110 S CA 1.056 59.324 58.200 0.114 0.000 0.914 110 S CB -0.323 62.824 63.200 -0.089 0.000 0.782 110 S HN 0.209 nan 8.310 nan 0.000 0.520 111 T N 0.271 114.653 114.554 -0.287 0.000 3.056 111 T HA 0.488 4.838 4.350 0.000 0.000 0.243 111 T C 1.386 175.239 174.700 -1.412 0.000 0.995 111 T CA 0.663 62.349 62.100 -0.689 0.000 1.091 111 T CB 0.122 68.737 68.868 -0.421 0.000 0.990 111 T HN 0.693 nan 8.240 nan 0.000 0.464 112 G N 1.150 109.447 108.800 -0.838 0.000 2.159 112 G HA2 -0.160 3.800 3.960 0.000 0.000 0.227 112 G HA3 -0.160 3.800 3.960 0.000 0.000 0.227 112 G C 0.009 174.782 174.900 -0.211 0.000 0.986 112 G CA 0.136 44.915 45.100 -0.536 0.000 0.651 112 G HN 0.662 nan 8.290 nan 0.000 0.523 113 V N 0.854 120.561 119.914 -0.344 0.000 2.709 113 V HA 0.681 4.801 4.120 0.000 0.000 0.308 113 V C 0.212 176.150 176.094 -0.259 0.000 1.062 113 V CA -1.201 60.918 62.300 -0.301 0.000 0.901 113 V CB 1.693 33.206 31.823 -0.515 0.000 1.003 113 V HN 0.214 nan 8.190 nan 0.000 0.425 114 K N 2.419 122.699 120.400 -0.200 0.000 2.156 114 K HA 0.490 4.810 4.320 0.000 0.000 0.242 114 K C -0.016 176.483 176.600 -0.168 0.000 1.033 114 K CA 0.067 56.241 56.287 -0.189 0.000 0.878 114 K CB 1.074 33.478 32.500 -0.159 0.000 1.057 114 K HN 0.881 nan 8.250 nan 0.000 0.505 115 T N -0.847 113.623 114.554 -0.141 0.000 2.686 115 T HA 0.314 4.664 4.350 0.000 0.000 0.308 115 T C -1.522 173.137 174.700 -0.069 0.000 1.667 115 T CA -0.848 61.191 62.100 -0.101 0.000 0.987 115 T CB 0.075 68.825 68.868 -0.198 0.000 1.652 115 T HN 0.416 nan 8.240 nan 0.000 0.496 116 Y N 1.403 121.654 120.300 -0.083 0.000 2.314 116 Y HA 0.657 5.207 4.550 0.000 0.000 0.334 116 Y C 0.480 176.343 175.900 -0.062 0.000 1.266 116 Y CA -1.200 56.862 58.100 -0.064 0.000 1.391 116 Y CB 0.066 38.495 38.460 -0.052 0.000 1.306 116 Y HN 0.422 nan 8.280 nan 0.000 0.558 117 N N 1.153 119.831 118.700 -0.037 0.000 2.452 117 N HA 0.344 5.084 4.740 0.000 0.000 0.266 117 N C 0.895 176.330 175.510 -0.126 0.000 1.175 117 N CA 0.993 53.979 53.050 -0.107 0.000 0.945 117 N CB 0.949 39.415 38.487 -0.035 0.000 1.063 117 N HN 1.085 nan 8.380 nan 0.000 0.472 118 G N 0.312 108.974 108.800 -0.230 0.000 2.380 118 G HA2 -0.154 3.806 3.960 0.000 0.000 0.197 118 G HA3 -0.154 3.806 3.960 0.000 0.000 0.197 118 G C 0.098 174.826 174.900 -0.286 0.000 1.001 118 G CA -0.025 44.977 45.100 -0.163 0.000 0.668 118 G HN 0.837 nan 8.290 nan 0.000 0.483 119 A N 0.782 123.213 122.820 -0.649 0.000 2.401 119 A HA 0.745 5.065 4.320 0.000 0.000 0.259 119 A C 0.020 177.388 177.584 -0.359 0.000 1.103 119 A CA 0.160 51.824 52.037 -0.623 0.000 0.789 119 A CB 0.430 18.747 19.000 -1.139 0.000 1.035 119 A HN 0.769 nan 8.150 nan 0.000 0.491 120 L N 2.531 123.615 121.223 -0.232 0.000 2.342 120 L HA 0.515 4.855 4.340 0.000 0.000 0.276 120 L C 1.146 177.902 176.870 -0.190 0.000 0.997 120 L CA 0.181 54.888 54.840 -0.220 0.000 0.838 120 L CB 1.482 43.428 42.059 -0.189 0.000 1.224 120 L HN 1.210 nan 8.230 nan 0.000 0.416 121 G N 3.103 111.771 108.800 -0.220 0.000 2.168 121 G HA2 -0.226 3.734 3.960 0.000 0.000 0.257 121 G HA3 -0.226 3.734 3.960 0.000 0.000 0.257 121 G C -0.109 174.858 174.900 0.112 0.000 0.997 121 G CA 0.421 45.435 45.100 -0.142 0.000 0.708 121 G HN 0.675 nan 8.290 nan 0.000 0.520 122 V N -2.366 117.570 119.914 0.037 0.000 2.841 122 V HA 0.795 4.915 4.120 0.000 0.000 0.310 122 V C 0.143 176.290 176.094 0.088 0.000 1.090 122 V CA -0.688 61.689 62.300 0.129 0.000 0.930 122 V CB 2.050 33.947 31.823 0.124 0.000 1.014 122 V HN 0.371 nan 8.190 nan 0.000 0.425 123 D N 3.609 124.111 120.400 0.171 0.000 2.414 123 D HA 0.136 4.776 4.640 0.000 0.000 0.259 123 D C 1.449 177.799 176.300 0.083 0.000 1.269 123 D CA -0.027 54.001 54.000 0.046 0.000 1.028 123 D CB 0.587 41.428 40.800 0.069 0.000 1.093 123 D HN 0.814 nan 8.370 nan 0.000 0.545 124 I N -3.097 117.447 120.570 -0.043 0.000 2.756 124 I HA -0.146 4.024 4.170 0.000 0.000 0.262 124 I C 0.965 177.080 176.117 -0.004 0.000 1.225 124 I CA 0.873 62.190 61.300 0.027 0.000 1.472 124 I CB -0.605 37.365 38.000 -0.050 0.000 1.094 124 I HN 0.185 nan 8.210 nan 0.000 0.454 125 H N 1.908 121.023 119.070 0.075 0.000 2.539 125 H HA 0.209 4.765 4.556 0.000 0.000 0.267 125 H C 0.446 175.797 175.328 0.037 0.000 0.982 125 H CA 0.182 56.249 56.048 0.031 0.000 1.146 125 H CB -0.293 29.488 29.762 0.032 0.000 1.382 125 H HN 0.536 nan 8.280 nan 0.000 0.577 126 E N -0.396 119.905 120.200 0.169 0.000 3.628 126 E HA -0.205 4.145 4.350 0.000 0.000 0.309 126 E C 0.385 177.044 176.600 0.098 0.000 0.839 126 E CA 0.446 56.931 56.400 0.142 0.000 1.123 126 E CB -0.999 28.758 29.700 0.094 0.000 1.568 126 E HN 0.389 nan 8.360 nan 0.000 0.440 127 K N 1.802 122.260 120.400 0.097 0.000 2.205 127 K HA 0.150 4.470 4.320 0.000 0.000 0.279 127 K C -0.452 176.108 176.600 -0.066 0.000 1.027 127 K CA -0.430 55.853 56.287 -0.006 0.000 0.932 127 K CB 0.717 33.207 32.500 -0.017 0.000 1.032 127 K HN -0.134 nan 8.250 nan 0.000 0.466 128 D N 2.734 123.044 120.400 -0.151 0.000 2.302 128 D HA 0.221 4.861 4.640 0.000 0.000 0.248 128 D C -0.255 175.840 176.300 -0.341 0.000 1.094 128 D CA 0.194 54.106 54.000 -0.147 0.000 0.897 128 D CB 0.682 41.325 40.800 -0.262 0.000 1.200 128 D HN 0.419 nan 8.370 nan 0.000 0.429 129 H N 0.490 119.545 119.070 -0.025 0.000 2.768 129 H HA 0.363 4.919 4.556 0.000 0.000 0.371 129 H C -2.338 173.007 175.328 0.028 0.000 1.151 129 H CA -1.663 54.354 56.048 -0.051 0.000 1.165 129 H CB 2.343 32.049 29.762 -0.094 0.000 1.722 129 H HN 0.212 nan 8.280 nan 0.000 0.543 130 P HA 0.022 nan 4.420 nan 0.000 0.278 130 P C 0.164 177.543 177.300 0.130 0.000 1.238 130 P CA -0.311 62.880 63.100 0.152 0.000 0.794 130 P CB 1.120 32.863 31.700 0.072 0.000 0.955 131 T N -0.655 113.980 114.554 0.135 0.000 2.847 131 T HA 0.202 4.552 4.350 0.000 0.000 0.279 131 T C 1.307 176.048 174.700 0.069 0.000 0.984 131 T CA -0.648 61.489 62.100 0.061 0.000 0.988 131 T CB 0.441 69.299 68.868 -0.017 0.000 1.040 131 T HN 0.321 nan 8.240 nan 0.000 0.528 132 I N 0.812 121.399 120.570 0.028 0.000 2.756 132 I HA 0.044 4.214 4.170 0.000 0.000 0.262 132 I C 2.037 177.864 176.117 -0.483 0.000 1.225 132 I CA 0.787 61.946 61.300 -0.234 0.000 1.472 132 I CB -0.215 37.541 38.000 -0.405 0.000 1.094 132 I HN 0.730 nan 8.210 nan 0.000 0.454 133 L N 0.140 121.146 121.223 -0.361 0.000 2.072 133 L HA -0.173 4.167 4.340 0.000 0.000 0.205 133 L C 2.286 179.108 176.870 -0.080 0.000 1.079 133 L CA 1.492 56.192 54.840 -0.233 0.000 0.752 133 L CB -0.236 41.843 42.059 0.032 0.000 0.906 133 L HN 0.241 nan 8.230 nan 0.000 0.436 134 E N -0.290 119.891 120.200 -0.031 0.000 2.028 134 E HA -0.254 4.096 4.350 0.000 0.000 0.191 134 E C 2.216 178.813 176.600 -0.005 0.000 0.988 134 E CA 1.805 58.215 56.400 0.016 0.000 0.799 134 E CB -0.166 29.570 29.700 0.062 0.000 0.755 134 E HN 0.509 nan 8.360 nan 0.000 0.447 135 M N 0.490 120.075 119.600 -0.026 0.000 2.213 135 M HA -0.148 4.332 4.480 0.000 0.000 0.263 135 M C 2.429 178.695 176.300 -0.055 0.000 1.062 135 M CA 1.242 56.523 55.300 -0.032 0.000 1.105 135 M CB -0.285 32.292 32.600 -0.038 0.000 1.385 135 M HN 0.133 nan 8.290 nan 0.000 0.417 136 A N 0.887 123.648 122.820 -0.099 0.000 1.835 136 A HA -0.172 4.148 4.320 0.000 0.000 0.215 136 A C 2.180 179.767 177.584 0.005 0.000 1.199 136 A CA 1.732 53.731 52.037 -0.064 0.000 0.615 136 A CB -0.666 18.279 19.000 -0.092 0.000 0.838 136 A HN 0.365 nan 8.150 nan 0.000 0.444 137 K N -0.556 119.857 120.400 0.023 0.000 2.089 137 K HA -0.222 4.098 4.320 0.000 0.000 0.210 137 K C 2.273 178.891 176.600 0.030 0.000 1.048 137 K CA 1.364 57.676 56.287 0.042 0.000 0.926 137 K CB -0.371 32.158 32.500 0.048 0.000 0.714 137 K HN 0.475 nan 8.250 nan 0.000 0.448 138 A N 1.107 123.939 122.820 0.019 0.000 1.908 138 A HA -0.140 4.180 4.320 0.000 0.000 0.218 138 A C 2.267 179.860 177.584 0.015 0.000 1.181 138 A CA 1.956 54.002 52.037 0.016 0.000 0.627 138 A CB -0.631 18.376 19.000 0.012 0.000 0.818 138 A HN 0.391 nan 8.150 nan 0.000 0.445 139 A N -2.307 120.520 122.820 0.011 0.000 2.172 139 A HA 0.339 4.659 4.320 0.000 0.000 0.216 139 A C 1.993 179.591 177.584 0.023 0.000 1.154 139 A CA 1.635 53.679 52.037 0.012 0.000 0.701 139 A CB -0.777 18.224 19.000 0.001 0.000 0.789 139 A HN 1.894 nan 8.150 nan 0.000 0.465 140 G N -2.407 106.412 108.800 0.032 0.000 2.278 140 G HA2 -0.148 3.812 3.960 0.000 0.000 0.210 140 G HA3 -0.148 3.812 3.960 0.000 0.000 0.210 140 G C 0.052 174.987 174.900 0.058 0.000 1.000 140 G CA -0.032 45.092 45.100 0.040 0.000 0.635 140 G HN 0.337 nan 8.290 nan 0.000 0.495 141 L N 1.975 123.241 121.223 0.070 0.000 2.492 141 L HA 0.569 4.909 4.340 0.000 0.000 0.280 141 L C 1.321 178.269 176.870 0.130 0.000 1.240 141 L CA 0.993 55.899 54.840 0.111 0.000 0.831 141 L CB 0.292 42.424 42.059 0.123 0.000 1.100 141 L HN 0.667 nan 8.230 nan 0.000 0.505 142 A N 0.748 123.671 122.820 0.172 0.000 2.302 142 A HA 0.699 5.019 4.320 0.000 0.000 0.285 142 A C -0.076 177.644 177.584 0.226 0.000 1.105 142 A CA -0.047 52.083 52.037 0.156 0.000 0.816 142 A CB 0.308 19.379 19.000 0.118 0.000 1.067 142 A HN 0.756 nan 8.150 nan 0.000 0.489 143 T N -1.198 113.473 114.554 0.195 0.000 2.900 143 T HA 0.768 5.118 4.350 0.000 0.000 0.295 143 T C -0.210 174.605 174.700 0.190 0.000 1.044 143 T CA -0.075 62.187 62.100 0.270 0.000 0.995 143 T CB 1.835 70.865 68.868 0.269 0.000 1.072 143 T HN 1.512 nan 8.240 nan 0.000 0.473 144 G N 0.532 109.441 108.800 0.183 0.000 2.659 144 G HA2 0.601 4.561 3.960 0.000 0.000 0.296 144 G HA3 0.601 4.561 3.960 0.000 0.000 0.296 144 G C -1.728 173.215 174.900 0.073 0.000 1.369 144 G CA -0.947 44.205 45.100 0.087 0.000 0.937 144 G HN 0.836 nan 8.290 nan 0.000 0.485 145 N N -0.287 118.451 118.700 0.063 0.000 2.558 145 N HA 0.482 5.222 4.740 0.000 0.000 0.285 145 N C -1.085 174.451 175.510 0.043 0.000 1.112 145 N CA -0.478 52.613 53.050 0.067 0.000 0.857 145 N CB 2.013 40.562 38.487 0.103 0.000 1.376 145 N HN 0.689 nan 8.380 nan 0.000 0.526 146 V N 1.778 121.710 119.914 0.029 0.000 2.769 146 V HA 0.979 5.099 4.120 0.000 0.000 0.312 146 V C -0.812 175.305 176.094 0.039 0.000 1.061 146 V CA -0.226 62.094 62.300 0.034 0.000 0.931 146 V CB 1.558 33.393 31.823 0.020 0.000 1.010 146 V HN 0.672 nan 8.190 nan 0.000 0.433 147 S N 2.496 118.226 115.700 0.050 0.000 2.587 147 S HA 0.505 4.975 4.470 0.000 0.000 0.269 147 S C 0.382 175.010 174.600 0.045 0.000 1.154 147 S CA 0.183 58.411 58.200 0.047 0.000 0.824 147 S CB 1.687 64.933 63.200 0.077 0.000 1.118 147 S HN 1.689 nan 8.310 nan 0.000 0.462 148 T N 0.193 114.758 114.554 0.018 0.000 3.060 148 T HA 0.582 4.932 4.350 0.000 0.000 0.249 148 T C 0.796 175.499 174.700 0.005 0.000 1.079 148 T CA 0.435 62.541 62.100 0.010 0.000 1.013 148 T CB -0.041 68.812 68.868 -0.026 0.000 0.975 148 T HN 0.962 nan 8.240 nan 0.000 0.518 149 A N 2.229 125.046 122.820 -0.005 0.000 2.242 149 A HA 0.558 4.878 4.320 0.000 0.000 0.304 149 A C 0.319 177.926 177.584 0.039 0.000 1.100 149 A CA -0.973 51.045 52.037 -0.031 0.000 0.860 149 A CB 0.436 19.335 19.000 -0.168 0.000 1.168 149 A HN 0.599 nan 8.150 nan 0.000 0.503 150 E N 0.686 120.927 120.200 0.069 0.000 2.376 150 E HA 0.055 4.405 4.350 0.000 0.000 0.266 150 E C -0.102 176.544 176.600 0.077 0.000 1.009 150 E CA -0.694 55.762 56.400 0.094 0.000 0.902 150 E CB 0.316 30.111 29.700 0.158 0.000 0.972 150 E HN 0.395 nan 8.360 nan 0.000 0.439 151 L N 2.762 124.015 121.223 0.052 0.000 2.270 151 L HA -0.241 4.099 4.340 0.000 0.000 0.217 151 L C 1.986 178.824 176.870 -0.054 0.000 1.107 151 L CA 1.817 56.675 54.840 0.029 0.000 0.772 151 L CB -1.300 40.791 42.059 0.054 0.000 0.902 151 L HN 0.662 nan 8.230 nan 0.000 0.439 152 Q N -2.206 117.485 119.800 -0.181 0.000 2.451 152 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 152 Q C 0.649 176.293 176.000 -0.594 0.000 0.947 152 Q CA 0.032 55.506 55.803 -0.549 0.000 0.937 152 Q CB -0.291 27.826 28.738 -1.036 0.000 1.025 152 Q HN 0.487 nan 8.270 nan 0.000 0.511 153 H N -0.245 118.657 119.070 -0.279 0.000 2.852 153 H HA 0.177 4.733 4.556 0.000 0.000 0.362 153 H C 1.202 176.493 175.328 -0.062 0.000 1.122 153 H CA 0.407 56.420 56.048 -0.059 0.000 1.419 153 H CB 0.772 30.562 29.762 0.048 0.000 1.401 153 H HN 0.101 nan 8.280 nan 0.000 0.609 154 A N 3.145 125.486 122.820 -0.797 0.000 1.915 154 A HA -0.290 4.030 4.320 0.000 0.000 0.220 154 A C 2.330 179.694 177.584 -0.366 0.000 1.198 154 A CA 2.615 54.328 52.037 -0.541 0.000 0.647 154 A CB -1.407 17.315 19.000 -0.464 0.000 0.825 154 A HN 0.882 nan 8.150 nan 0.000 0.456 155 T N 0.193 114.570 114.554 -0.294 0.000 2.708 155 T HA -0.076 4.274 4.350 0.000 0.000 0.266 155 T C -0.113 174.646 174.700 0.099 0.000 1.037 155 T CA 1.579 63.712 62.100 0.055 0.000 1.146 155 T CB -1.213 67.841 68.868 0.311 0.000 0.865 155 T HN 0.575 nan 8.240 nan 0.000 0.435 156 P HA 0.155 nan 4.420 nan 0.000 0.218 156 P C 1.523 178.831 177.300 0.013 0.000 1.152 156 P CA 1.065 64.219 63.100 0.091 0.000 0.826 156 P CB -0.141 31.615 31.700 0.093 0.000 0.790 157 A N 1.203 123.985 122.820 -0.064 0.000 1.933 157 A HA -0.019 4.301 4.320 0.000 0.000 0.218 157 A C 2.400 179.890 177.584 -0.156 0.000 1.175 157 A CA 1.815 53.777 52.037 -0.125 0.000 0.628 157 A CB -1.616 17.268 19.000 -0.192 0.000 0.814 157 A HN 0.211 nan 8.150 nan 0.000 0.444 158 A N -0.973 121.737 122.820 -0.184 0.000 2.272 158 A HA 0.135 4.455 4.320 0.000 0.000 0.213 158 A C 1.763 179.216 177.584 -0.217 0.000 1.183 158 A CA 1.136 53.023 52.037 -0.250 0.000 0.719 158 A CB -0.498 18.303 19.000 -0.332 0.000 0.771 158 A HN 0.502 nan 8.150 nan 0.000 0.484 159 L N -1.397 119.758 121.223 -0.114 0.000 2.575 159 L HA 0.069 4.409 4.340 0.000 0.000 0.228 159 L C 1.550 178.385 176.870 -0.060 0.000 1.075 159 L CA 0.579 55.393 54.840 -0.043 0.000 0.867 159 L CB 0.677 42.798 42.059 0.103 0.000 1.097 159 L HN 0.337 nan 8.230 nan 0.000 0.485 160 V N -4.466 115.395 119.914 -0.088 0.000 3.346 160 V HA 0.658 4.778 4.120 0.000 0.000 0.309 160 V C 0.236 176.268 176.094 -0.102 0.000 1.457 160 V CA -0.073 62.195 62.300 -0.054 0.000 1.069 160 V CB 0.272 32.094 31.823 -0.001 0.000 0.944 160 V HN 0.089 nan 8.190 nan 0.000 0.449 161 A N 0.065 122.730 122.820 -0.258 0.000 2.520 161 A HA 0.819 5.139 4.320 0.000 0.000 0.298 161 A C -1.206 176.104 177.584 -0.457 0.000 1.051 161 A CA -0.479 51.421 52.037 -0.229 0.000 0.690 161 A CB 1.235 20.150 19.000 -0.141 0.000 1.281 161 A HN 0.506 nan 8.150 nan 0.000 0.402 162 H N 1.096 120.140 119.070 -0.043 0.000 2.708 162 H HA 0.647 5.203 4.556 0.000 0.000 0.320 162 H C -1.137 174.174 175.328 -0.029 0.000 0.991 162 H CA -0.458 55.566 56.048 -0.040 0.000 1.243 162 H CB 1.580 31.325 29.762 -0.028 0.000 1.446 162 H HN 0.421 nan 8.280 nan 0.000 0.502 163 V N 1.556 121.494 119.914 0.040 0.000 3.202 163 V HA 0.127 4.248 4.120 0.000 0.000 0.306 163 V C 1.001 177.118 176.094 0.038 0.000 1.283 163 V CA -0.433 61.885 62.300 0.031 0.000 1.065 163 V CB 2.596 34.416 31.823 -0.004 0.000 1.079 163 V HN 0.924 nan 8.190 nan 0.000 0.448 164 T N -2.388 112.205 114.554 0.063 0.000 3.014 164 T HA 0.237 4.587 4.350 0.000 0.000 0.250 164 T C 0.492 175.271 174.700 0.131 0.000 1.060 164 T CA 0.554 62.731 62.100 0.130 0.000 1.040 164 T CB 0.290 69.239 68.868 0.135 0.000 0.971 164 T HN 0.615 nan 8.240 nan 0.000 0.497 165 S N 0.786 116.522 115.700 0.061 0.000 2.614 165 S HA 0.364 4.834 4.470 0.000 0.000 0.275 165 S C 0.754 175.370 174.600 0.026 0.000 1.161 165 S CA -0.980 57.249 58.200 0.047 0.000 0.969 165 S CB 1.303 64.539 63.200 0.060 0.000 1.059 165 S HN 0.429 nan 8.310 nan 0.000 0.482 166 R N 3.382 123.884 120.500 0.003 0.000 2.303 166 R HA -0.030 4.310 4.340 0.000 0.000 0.225 166 R C 1.119 177.523 176.300 0.173 0.000 1.114 166 R CA 1.243 57.364 56.100 0.035 0.000 1.007 166 R CB -0.464 29.834 30.300 -0.004 0.000 0.861 166 R HN 0.501 nan 8.270 nan 0.000 0.471 167 K N 0.434 120.899 120.400 0.107 0.000 2.486 167 K HA 0.070 4.390 4.320 0.000 0.000 0.194 167 K C 0.099 176.774 176.600 0.125 0.000 1.033 167 K CA 0.293 56.621 56.287 0.068 0.000 1.004 167 K CB 0.291 32.781 32.500 -0.016 0.000 0.798 167 K HN 0.145 nan 8.250 nan 0.000 0.495 168 c N 2.387 121.081 118.600 0.157 0.000 3.057 168 c HA 0.170 4.740 4.570 0.000 0.000 0.563 168 c C 1.245 175.444 174.090 0.183 0.000 1.129 168 c CA -0.918 55.486 56.329 0.125 0.000 1.284 168 c CB -2.233 40.313 42.510 0.060 0.000 1.532 168 c HN 0.360 nan 8.230 nan 0.000 0.631 169 Y N 1.801 122.076 120.300 -0.042 0.000 2.089 169 Y HA 0.081 4.631 4.550 0.000 0.000 0.282 169 Y C 1.902 177.749 175.900 -0.089 0.000 1.139 169 Y CA 1.771 59.837 58.100 -0.055 0.000 1.123 169 Y CB -0.684 37.755 38.460 -0.036 0.000 0.980 169 Y HN 0.531 nan 8.280 nan 0.000 0.493 170 G N -2.940 105.915 108.800 0.092 0.000 3.105 170 G HA2 0.379 4.340 3.960 0.000 0.000 0.277 170 G HA3 0.379 4.340 3.960 0.000 0.000 0.277 170 G C -2.142 172.754 174.900 -0.007 0.000 1.375 170 G CA -1.142 43.949 45.100 -0.015 0.000 0.962 170 G HN -0.198 nan 8.290 nan 0.000 0.541 171 P HA -0.201 nan 4.420 nan 0.000 0.215 171 P C 2.283 179.584 177.300 0.002 0.000 1.163 171 P CA 2.456 65.552 63.100 -0.007 0.000 0.894 171 P CB 0.160 31.856 31.700 -0.007 0.000 0.791 172 S N -1.321 114.380 115.700 0.002 0.000 2.392 172 S HA -0.256 4.214 4.470 0.000 0.000 0.232 172 S C 1.837 176.438 174.600 0.002 0.000 1.041 172 S CA 1.795 59.996 58.200 0.002 0.000 1.026 172 S CB -0.887 62.314 63.200 0.001 0.000 0.845 172 S HN 0.132 nan 8.310 nan 0.000 0.465 173 A N -0.584 122.241 122.820 0.008 0.000 2.115 173 A HA 0.206 4.526 4.320 0.000 0.000 0.211 173 A C 2.150 179.743 177.584 0.016 0.000 1.169 173 A CA 1.077 53.119 52.037 0.008 0.000 0.787 173 A CB -0.621 18.383 19.000 0.007 0.000 0.858 173 A HN 0.558 nan 8.150 nan 0.000 0.474 174 T N 0.231 114.797 114.554 0.019 0.000 2.904 174 T HA -0.068 4.282 4.350 0.000 0.000 0.267 174 T C 2.068 176.775 174.700 0.013 0.000 1.059 174 T CA 1.577 63.688 62.100 0.019 0.000 1.137 174 T CB -0.175 68.702 68.868 0.016 0.000 0.879 174 T HN 0.423 nan 8.240 nan 0.000 0.467 175 S N 1.645 117.351 115.700 0.009 0.000 2.419 175 S HA -0.084 4.386 4.470 0.000 0.000 0.233 175 S C 2.112 176.714 174.600 0.005 0.000 1.016 175 S CA 0.875 59.079 58.200 0.006 0.000 0.974 175 S CB -0.200 63.003 63.200 0.004 0.000 0.786 175 S HN 0.569 nan 8.310 nan 0.000 0.492 176 Q N 0.174 119.976 119.800 0.004 0.000 2.259 176 Q HA 0.155 4.495 4.340 0.000 0.000 0.201 176 Q C 1.569 177.571 176.000 0.003 0.000 0.938 176 Q CA 0.675 56.478 55.803 0.001 0.000 0.872 176 Q CB 0.075 28.811 28.738 -0.004 0.000 0.971 176 Q HN 0.407 nan 8.270 nan 0.000 0.494 177 K N -0.864 119.541 120.400 0.008 0.000 2.370 177 K HA 0.185 4.505 4.320 0.000 0.000 0.194 177 K C 0.242 176.856 176.600 0.022 0.000 1.070 177 K CA 0.148 56.443 56.287 0.014 0.000 0.998 177 K CB 1.193 33.701 32.500 0.014 0.000 0.911 177 K HN -0.027 nan 8.250 nan 0.000 0.533 178 c N 2.026 120.639 118.600 0.023 0.000 3.414 178 c HA 0.288 4.858 4.570 0.000 0.000 0.208 178 c C -2.038 172.063 174.090 0.019 0.000 1.422 178 c CA -1.413 54.932 56.329 0.027 0.000 1.437 178 c CB 0.402 42.931 42.510 0.032 0.000 1.850 178 c HN 0.198 nan 8.230 nan 0.000 0.481 179 P HA -0.081 nan 4.420 nan 0.000 0.216 179 P C 1.723 179.029 177.300 0.009 0.000 1.150 179 P CA 1.667 64.773 63.100 0.009 0.000 0.837 179 P CB 0.168 31.871 31.700 0.005 0.000 0.786 180 G N -1.104 107.703 108.800 0.011 0.000 2.509 180 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 180 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 180 G C 1.175 176.083 174.900 0.013 0.000 1.124 180 G CA 0.587 45.693 45.100 0.010 0.000 0.776 180 G HN 0.323 nan 8.290 nan 0.000 0.547 181 N N -0.068 118.643 118.700 0.018 0.000 2.282 181 N HA 0.332 5.072 4.740 0.000 0.000 0.185 181 N C 0.915 176.435 175.510 0.017 0.000 1.099 181 N CA 0.098 53.160 53.050 0.021 0.000 0.878 181 N CB 0.513 39.017 38.487 0.028 0.000 0.993 181 N HN 0.256 nan 8.380 nan 0.000 0.481 182 A N 0.846 123.675 122.820 0.014 0.000 2.566 182 A HA -0.028 4.292 4.320 0.000 0.000 0.245 182 A C 1.318 178.910 177.584 0.013 0.000 1.056 182 A CA -0.134 51.911 52.037 0.012 0.000 0.757 182 A CB 0.029 19.034 19.000 0.009 0.000 0.979 182 A HN 0.284 nan 8.150 nan 0.000 0.508 183 L N 2.676 123.909 121.223 0.016 0.000 2.013 183 L HA -0.202 4.138 4.340 0.000 0.000 0.212 183 L C 2.262 179.140 176.870 0.014 0.000 1.073 183 L CA 2.781 57.633 54.840 0.020 0.000 0.753 183 L CB -0.779 41.298 42.059 0.030 0.000 0.890 183 L HN 0.878 nan 8.230 nan 0.000 0.432 184 E N -0.218 119.988 120.200 0.011 0.000 2.049 184 E HA -0.269 4.081 4.350 0.000 0.000 0.198 184 E C 1.751 178.353 176.600 0.003 0.000 1.007 184 E CA 1.699 58.103 56.400 0.006 0.000 0.809 184 E CB -0.447 29.256 29.700 0.005 0.000 0.749 184 E HN 0.325 nan 8.360 nan 0.000 0.450 185 K N 0.031 120.433 120.400 0.003 0.000 2.743 185 K HA 0.104 4.424 4.320 0.000 0.000 0.219 185 K C 0.367 176.968 176.600 0.001 0.000 1.003 185 K CA 0.453 56.741 56.287 0.001 0.000 1.156 185 K CB -0.446 32.056 32.500 0.002 0.000 0.932 185 K HN 0.374 nan 8.250 nan 0.000 0.490 186 G N 0.122 108.923 108.800 0.001 0.000 2.198 186 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 186 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 186 G C 0.248 175.150 174.900 0.003 0.000 1.025 186 G CA -0.021 45.079 45.100 0.000 0.000 0.769 186 G HN 0.530 nan 8.290 nan 0.000 0.507 187 G N -1.397 107.408 108.800 0.008 0.000 2.471 187 G HA2 0.605 4.565 3.960 0.000 0.000 0.332 187 G HA3 0.605 4.565 3.960 0.000 0.000 0.332 187 G C 0.803 175.714 174.900 0.018 0.000 1.176 187 G CA -0.151 44.955 45.100 0.011 0.000 0.949 187 G HN 0.238 nan 8.290 nan 0.000 0.488 188 K N -0.308 120.105 120.400 0.021 0.000 2.209 188 K HA 0.175 4.495 4.320 0.000 0.000 0.204 188 K C 1.238 177.860 176.600 0.035 0.000 1.048 188 K CA 1.036 57.341 56.287 0.031 0.000 0.940 188 K CB -0.123 32.399 32.500 0.036 0.000 0.729 188 K HN 0.969 nan 8.250 nan 0.000 0.451 189 G N 0.514 109.330 108.800 0.027 0.000 2.423 189 G HA2 -0.154 3.806 3.960 0.000 0.000 0.684 189 G HA3 -0.154 3.806 3.960 0.000 0.000 0.684 189 G C -0.510 174.393 174.900 0.003 0.000 1.309 189 G CA -0.504 44.607 45.100 0.017 0.000 0.950 189 G HN 0.180 nan 8.290 nan 0.000 0.587 190 S N -0.747 114.945 115.700 -0.013 0.000 2.587 190 S HA 0.424 4.894 4.470 0.000 0.000 0.260 190 S C 1.901 176.465 174.600 -0.060 0.000 1.353 190 S CA 0.239 58.422 58.200 -0.028 0.000 0.995 190 S CB 0.682 63.858 63.200 -0.038 0.000 0.912 190 S HN 0.946 nan 8.310 nan 0.000 0.568 191 I N 1.108 121.630 120.570 -0.080 0.000 2.118 191 I HA -0.247 3.923 4.170 0.000 0.000 0.241 191 I C 2.801 178.819 176.117 -0.165 0.000 1.070 191 I CA 1.933 63.155 61.300 -0.129 0.000 1.327 191 I CB -1.314 36.566 38.000 -0.199 0.000 1.034 191 I HN 0.743 nan 8.210 nan 0.000 0.405 192 T N 0.129 114.541 114.554 -0.236 0.000 2.665 192 T HA -0.232 4.118 4.350 0.000 0.000 0.268 192 T C 1.761 176.289 174.700 -0.287 0.000 1.035 192 T CA 1.715 63.592 62.100 -0.372 0.000 1.151 192 T CB -0.367 68.136 68.868 -0.609 0.000 0.862 192 T HN 0.445 nan 8.240 nan 0.000 0.438 193 E N 0.857 120.941 120.200 -0.193 0.000 2.110 193 E HA -0.131 4.219 4.350 0.000 0.000 0.193 193 E C 2.526 179.098 176.600 -0.046 0.000 0.988 193 E CA 0.904 57.240 56.400 -0.105 0.000 0.804 193 E CB -0.107 29.564 29.700 -0.048 0.000 0.745 193 E HN 0.586 nan 8.360 nan 0.000 0.458 194 Q N 0.347 120.125 119.800 -0.037 0.000 2.230 194 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 194 Q C 2.332 178.334 176.000 0.003 0.000 0.963 194 Q CA 0.462 56.269 55.803 0.006 0.000 0.866 194 Q CB 0.022 28.771 28.738 0.020 0.000 0.931 194 Q HN 0.292 nan 8.270 nan 0.000 0.452 195 L N 0.324 121.524 121.223 -0.038 0.000 2.027 195 L HA -0.184 4.156 4.340 0.000 0.000 0.206 195 L C 1.959 178.839 176.870 0.016 0.000 1.074 195 L CA 0.913 55.742 54.840 -0.018 0.000 0.745 195 L CB -0.124 41.909 42.059 -0.043 0.000 0.898 195 L HN 0.185 nan 8.230 nan 0.000 0.433 196 L N 0.345 121.555 121.223 -0.022 0.000 2.265 196 L HA -0.185 4.155 4.340 0.000 0.000 0.215 196 L C 2.218 179.169 176.870 0.135 0.000 1.117 196 L CA 1.410 56.257 54.840 0.012 0.000 0.782 196 L CB -1.133 40.883 42.059 -0.072 0.000 0.914 196 L HN 0.391 nan 8.230 nan 0.000 0.441 197 N N -0.913 117.836 118.700 0.083 0.000 2.220 197 N HA -0.006 4.734 4.740 0.000 0.000 0.182 197 N C 1.845 177.417 175.510 0.102 0.000 1.023 197 N CA 1.175 54.282 53.050 0.094 0.000 0.856 197 N CB -0.007 38.529 38.487 0.083 0.000 0.997 197 N HN 0.310 nan 8.380 nan 0.000 0.429 198 A N 1.112 123.991 122.820 0.097 0.000 1.917 198 A HA -0.155 4.165 4.320 0.000 0.000 0.219 198 A C 1.059 178.709 177.584 0.110 0.000 1.182 198 A CA 1.233 53.327 52.037 0.095 0.000 0.633 198 A CB -0.525 18.526 19.000 0.085 0.000 0.819 198 A HN 0.486 nan 8.150 nan 0.000 0.448 199 R N -1.881 118.718 120.500 0.166 0.000 3.209 199 R HA -0.162 4.178 4.340 0.000 0.000 0.252 199 R C 0.106 176.493 176.300 0.144 0.000 0.958 199 R CA 0.118 56.339 56.100 0.202 0.000 0.651 199 R CB -1.981 28.362 30.300 0.070 0.000 1.142 199 R HN 0.948 nan 8.270 nan 0.000 0.441 200 A N 1.026 123.941 122.820 0.158 0.000 2.445 200 A HA 0.133 4.453 4.320 0.000 0.000 0.242 200 A C 0.897 178.559 177.584 0.129 0.000 1.075 200 A CA 0.301 52.419 52.037 0.134 0.000 0.777 200 A CB 0.319 19.402 19.000 0.139 0.000 1.013 200 A HN 0.548 nan 8.150 nan 0.000 0.493 201 D N -0.006 120.451 120.400 0.095 0.000 2.092 201 D HA -0.034 4.606 4.640 0.000 0.000 0.193 201 D C 0.208 176.546 176.300 0.064 0.000 0.994 201 D CA 1.759 55.796 54.000 0.062 0.000 0.828 201 D CB -0.145 40.679 40.800 0.040 0.000 0.963 201 D HN 0.236 nan 8.370 nan 0.000 0.450 202 V N 0.105 120.053 119.914 0.056 0.000 2.487 202 V HA 0.444 4.564 4.120 0.000 0.000 0.298 202 V C -0.413 175.707 176.094 0.044 0.000 1.028 202 V CA -0.535 61.787 62.300 0.035 0.000 0.860 202 V CB 2.023 33.842 31.823 -0.006 0.000 0.991 202 V HN -0.029 nan 8.190 nan 0.000 0.427 203 T N 6.692 121.262 114.554 0.026 0.000 2.965 203 T HA 0.702 5.052 4.350 0.000 0.000 0.306 203 T C -0.799 173.878 174.700 -0.039 0.000 0.991 203 T CA -0.304 61.799 62.100 0.005 0.000 1.001 203 T CB 0.858 69.722 68.868 -0.007 0.000 0.984 203 T HN 0.364 nan 8.240 nan 0.000 0.446 204 L N 2.358 123.581 121.223 0.000 0.000 2.408 204 L HA 0.957 5.297 4.340 0.000 0.000 0.268 204 L C 0.559 177.465 176.870 0.061 0.000 0.986 204 L CA -0.520 54.339 54.840 0.032 0.000 0.820 204 L CB 2.265 44.450 42.059 0.212 0.000 1.303 204 L HN 0.882 nan 8.230 nan 0.000 0.411 205 G N 0.729 109.547 108.800 0.029 0.000 2.360 205 G HA2 0.500 4.460 3.960 0.000 0.000 0.276 205 G HA3 0.500 4.460 3.960 0.000 0.000 0.276 205 G C -1.032 173.873 174.900 0.009 0.000 1.256 205 G CA 0.022 45.168 45.100 0.075 0.000 0.890 205 G HN 0.842 nan 8.290 nan 0.000 0.486 206 G N -2.252 106.561 108.800 0.021 0.000 2.990 206 G HA2 0.664 4.624 3.960 0.000 0.000 0.208 206 G HA3 0.664 4.624 3.960 0.000 0.000 0.208 206 G C 0.935 175.837 174.900 0.002 0.000 1.334 206 G CA 0.473 45.574 45.100 0.002 0.000 1.024 206 G HN 2.383 nan 8.290 nan 0.000 0.574 207 G N -1.763 107.065 108.800 0.046 0.000 2.204 207 G HA2 0.172 4.132 3.960 0.000 0.000 0.244 207 G HA3 0.172 4.132 3.960 0.000 0.000 0.244 207 G C 0.998 175.993 174.900 0.158 0.000 1.062 207 G CA 0.915 46.086 45.100 0.118 0.000 0.798 207 G HN 1.621 nan 8.290 nan 0.000 0.496 208 A N 0.065 122.909 122.820 0.040 0.000 2.119 208 A HA 0.166 4.486 4.320 0.000 0.000 0.217 208 A C 2.214 179.881 177.584 0.139 0.000 1.153 208 A CA 1.984 54.021 52.037 0.000 0.000 0.692 208 A CB -0.285 18.653 19.000 -0.104 0.000 0.799 208 A HN 1.020 nan 8.150 nan 0.000 0.458 209 K N -1.288 119.192 120.400 0.133 0.000 2.097 209 K HA -0.070 4.250 4.320 0.000 0.000 0.205 209 K C 1.460 178.141 176.600 0.135 0.000 1.050 209 K CA 1.790 58.146 56.287 0.115 0.000 0.938 209 K CB -0.742 31.809 32.500 0.087 0.000 0.718 209 K HN 0.140 nan 8.250 nan 0.000 0.442 210 T N 0.669 115.327 114.554 0.173 0.000 2.995 210 T HA 0.017 4.367 4.350 0.000 0.000 0.269 210 T C 0.794 175.491 174.700 -0.005 0.000 1.091 210 T CA 0.704 62.853 62.100 0.082 0.000 1.128 210 T CB -0.202 68.702 68.868 0.061 0.000 0.891 210 T HN 0.173 nan 8.240 nan 0.000 0.492 211 F N 1.039 120.974 119.950 -0.024 0.000 2.802 211 F HA 0.322 4.849 4.527 0.000 0.000 0.300 211 F C 2.078 177.859 175.800 -0.031 0.000 1.168 211 F CA -0.307 57.665 58.000 -0.047 0.000 1.433 211 F CB -0.214 38.737 39.000 -0.082 0.000 1.115 211 F HN 0.119 nan 8.300 nan 0.000 0.582 212 A N -0.938 121.958 122.820 0.126 0.000 2.275 212 A HA 0.086 4.406 4.320 0.000 0.000 0.212 212 A C 0.899 178.508 177.584 0.043 0.000 1.201 212 A CA -0.059 52.023 52.037 0.076 0.000 0.843 212 A CB -0.370 18.668 19.000 0.063 0.000 0.873 212 A HN 0.225 nan 8.150 nan 0.000 0.492 213 E N 0.249 120.462 120.200 0.022 0.000 2.349 213 E HA 0.294 4.644 4.350 0.000 0.000 0.265 213 E C -0.668 175.935 176.600 0.006 0.000 1.064 213 E CA -0.142 56.261 56.400 0.005 0.000 0.886 213 E CB 0.737 30.428 29.700 -0.015 0.000 1.036 213 E HN 0.098 nan 8.360 nan 0.000 0.413 214 T N 1.510 116.072 114.554 0.014 0.000 2.806 214 T HA 0.339 4.689 4.350 0.000 0.000 0.290 214 T C -0.193 174.523 174.700 0.026 0.000 0.966 214 T CA -0.568 61.548 62.100 0.027 0.000 1.060 214 T CB 1.047 69.933 68.868 0.030 0.000 0.927 214 T HN 0.523 nan 8.240 nan 0.000 0.485 215 A N 2.726 125.573 122.820 0.045 0.000 2.477 215 A HA 0.370 4.690 4.320 0.000 0.000 0.246 215 A C 1.599 179.212 177.584 0.048 0.000 1.078 215 A CA -0.174 51.895 52.037 0.054 0.000 0.770 215 A CB 0.032 19.096 19.000 0.107 0.000 1.011 215 A HN 0.963 nan 8.150 nan 0.000 0.494 216 T N -0.482 114.093 114.554 0.035 0.000 3.054 216 T HA 0.457 4.807 4.350 0.000 0.000 0.259 216 T C 0.803 175.516 174.700 0.023 0.000 1.092 216 T CA 0.967 63.082 62.100 0.025 0.000 1.121 216 T CB -0.145 68.733 68.868 0.016 0.000 0.912 216 T HN 1.325 nan 8.240 nan 0.000 0.489 217 A N 0.225 123.063 122.820 0.030 0.000 3.434 217 A HA 0.847 5.167 4.320 0.000 0.000 0.247 217 A C 0.793 178.389 177.584 0.020 0.000 1.075 217 A CA -0.217 51.830 52.037 0.016 0.000 0.737 217 A CB 0.267 19.273 19.000 0.011 0.000 1.412 217 A HN 1.343 nan 8.150 nan 0.000 0.691 218 G N -0.766 108.031 108.800 -0.006 0.000 2.791 218 G HA2 -0.235 3.725 3.960 0.000 0.000 0.256 218 G HA3 -0.235 3.725 3.960 0.000 0.000 0.256 218 G C 0.495 175.312 174.900 -0.139 0.000 1.380 218 G CA 0.796 45.871 45.100 -0.042 0.000 0.904 218 G HN 1.178 nan 8.290 nan 0.000 0.563 219 E N -0.985 119.007 120.200 -0.347 0.000 2.331 219 E HA -0.079 4.271 4.350 0.000 0.000 0.199 219 E C 0.855 177.005 176.600 -0.751 0.000 1.008 219 E CA 1.504 57.469 56.400 -0.725 0.000 0.843 219 E CB -0.048 28.832 29.700 -1.367 0.000 0.761 219 E HN 0.510 nan 8.360 nan 0.000 0.507 220 W N 2.269 123.576 121.300 0.012 0.000 2.357 220 W HA 0.143 4.803 4.660 0.000 0.000 0.386 220 W C -0.209 176.316 176.519 0.010 0.000 0.889 220 W CA -0.562 56.792 57.345 0.015 0.000 2.425 220 W CB -0.321 29.153 29.460 0.024 0.000 1.244 220 W HN 0.103 nan 8.180 nan 0.000 0.646 221 Q N -0.498 119.372 119.800 0.116 0.000 2.432 221 Q HA 0.341 4.682 4.340 0.000 0.000 0.264 221 Q C 1.236 177.283 176.000 0.078 0.000 1.035 221 Q CA 1.350 57.201 55.803 0.080 0.000 0.908 221 Q CB 0.912 29.668 28.738 0.030 0.000 1.280 221 Q HN 0.276 nan 8.270 nan 0.000 0.455 222 G N 1.486 110.324 108.800 0.063 0.000 2.377 222 G HA2 -0.249 3.711 3.960 0.000 0.000 0.250 222 G HA3 -0.249 3.711 3.960 0.000 0.000 0.250 222 G C -0.201 174.740 174.900 0.068 0.000 1.039 222 G CA 0.483 45.616 45.100 0.055 0.000 0.625 222 G HN 0.574 nan 8.290 nan 0.000 0.526 223 K N 2.345 122.805 120.400 0.100 0.000 2.172 223 K HA 0.506 4.826 4.320 0.000 0.000 0.276 223 K C 1.023 177.673 176.600 0.083 0.000 1.013 223 K CA 0.295 56.645 56.287 0.105 0.000 0.913 223 K CB 1.124 33.723 32.500 0.166 0.000 1.055 223 K HN 0.577 nan 8.250 nan 0.000 0.461 224 T N -0.764 113.826 114.554 0.061 0.000 2.734 224 T HA 0.074 4.424 4.350 0.000 0.000 0.314 224 T C 1.611 176.336 174.700 0.041 0.000 1.057 224 T CA -0.448 61.681 62.100 0.047 0.000 1.047 224 T CB 0.389 69.288 68.868 0.051 0.000 0.991 224 T HN 0.327 nan 8.240 nan 0.000 0.540 225 L N 0.217 121.451 121.223 0.017 0.000 2.141 225 L HA 0.099 4.439 4.340 0.000 0.000 0.209 225 L C 3.020 179.950 176.870 0.100 0.000 1.094 225 L CA 1.466 56.296 54.840 -0.018 0.000 0.763 225 L CB -0.834 41.100 42.059 -0.209 0.000 0.908 225 L HN 0.748 nan 8.230 nan 0.000 0.437 226 R N 0.203 120.806 120.500 0.172 0.000 2.070 226 R HA -0.183 4.157 4.340 0.000 0.000 0.233 226 R C 2.173 178.496 176.300 0.038 0.000 1.137 226 R CA 1.692 57.870 56.100 0.129 0.000 0.945 226 R CB -0.157 30.184 30.300 0.069 0.000 0.845 226 R HN 0.390 nan 8.270 nan 0.000 0.430 227 E N 0.128 120.348 120.200 0.033 0.000 2.097 227 E HA -0.273 4.077 4.350 0.000 0.000 0.196 227 E C 1.935 178.523 176.600 -0.020 0.000 1.000 227 E CA 1.673 58.085 56.400 0.021 0.000 0.804 227 E CB -0.091 29.637 29.700 0.046 0.000 0.740 227 E HN 0.500 nan 8.360 nan 0.000 0.454 228 E N 0.666 120.828 120.200 -0.063 0.000 2.077 228 E HA -0.219 4.131 4.350 0.000 0.000 0.193 228 E C 2.045 178.467 176.600 -0.296 0.000 0.989 228 E CA 1.054 57.287 56.400 -0.279 0.000 0.800 228 E CB -0.080 29.448 29.700 -0.286 0.000 0.746 228 E HN 0.217 nan 8.360 nan 0.000 0.452 229 A N 1.293 124.050 122.820 -0.105 0.000 1.877 229 A HA -0.237 4.083 4.320 0.000 0.000 0.216 229 A C 1.986 179.635 177.584 0.109 0.000 1.186 229 A CA 1.778 53.835 52.037 0.034 0.000 0.620 229 A CB -0.596 18.363 19.000 -0.069 0.000 0.822 229 A HN 0.386 nan 8.150 nan 0.000 0.443 230 E N -0.239 119.976 120.200 0.025 0.000 2.051 230 E HA -0.136 4.214 4.350 0.000 0.000 0.192 230 E C 2.339 178.944 176.600 0.008 0.000 0.991 230 E CA 0.965 57.381 56.400 0.028 0.000 0.799 230 E CB -0.348 29.358 29.700 0.011 0.000 0.748 230 E HN 0.607 nan 8.360 nan 0.000 0.449 231 A N 1.703 124.508 122.820 -0.025 0.000 1.940 231 A HA -0.178 4.142 4.320 0.000 0.000 0.219 231 A C 1.960 179.524 177.584 -0.033 0.000 1.176 231 A CA 1.175 53.208 52.037 -0.008 0.000 0.631 231 A CB -0.361 18.637 19.000 -0.003 0.000 0.814 231 A HN 0.064 nan 8.150 nan 0.000 0.446 232 R N -1.184 119.236 120.500 -0.133 0.000 2.325 232 R HA 0.153 4.493 4.340 0.000 0.000 0.214 232 R C 1.082 177.286 176.300 -0.160 0.000 0.961 232 R CA 0.629 56.637 56.100 -0.153 0.000 1.086 232 R CB -0.286 29.856 30.300 -0.263 0.000 1.037 232 R HN 0.775 nan 8.270 nan 0.000 0.493 233 G N 0.500 109.244 108.800 -0.093 0.000 2.141 233 G HA2 -0.295 3.665 3.960 0.000 0.000 0.231 233 G HA3 -0.295 3.665 3.960 0.000 0.000 0.231 233 G C -0.229 174.584 174.900 -0.146 0.000 0.984 233 G CA -0.344 44.683 45.100 -0.123 0.000 0.660 233 G HN 0.356 nan 8.290 nan 0.000 0.525 234 Y N 1.222 121.483 120.300 -0.064 0.000 2.335 234 Y HA 0.443 4.993 4.550 0.000 0.000 0.331 234 Y C 1.269 177.130 175.900 -0.065 0.000 1.094 234 Y CA -0.251 57.810 58.100 -0.065 0.000 1.253 234 Y CB 0.759 39.172 38.460 -0.079 0.000 1.203 234 Y HN 0.233 nan 8.280 nan 0.000 0.508 235 Q N 3.605 123.478 119.800 0.122 0.000 2.279 235 Q HA 0.338 4.678 4.340 0.000 0.000 0.256 235 Q C -1.415 174.590 176.000 0.008 0.000 0.937 235 Q CA -0.646 55.183 55.803 0.042 0.000 0.933 235 Q CB 1.047 29.799 28.738 0.024 0.000 1.189 235 Q HN 0.417 nan 8.270 nan 0.000 0.417 236 L N 3.255 124.456 121.223 -0.036 0.000 2.325 236 L HA 0.448 4.788 4.340 0.000 0.000 0.281 236 L C -0.536 176.273 176.870 -0.101 0.000 1.004 236 L CA -0.604 54.170 54.840 -0.111 0.000 0.823 236 L CB 1.811 43.786 42.059 -0.139 0.000 1.236 236 L HN 0.441 nan 8.230 nan 0.000 0.415 237 V N 0.105 119.937 119.914 -0.138 0.000 2.769 237 V HA 0.821 4.942 4.120 0.000 0.000 0.312 237 V C 0.288 176.293 176.094 -0.149 0.000 1.061 237 V CA -0.041 62.224 62.300 -0.059 0.000 0.931 237 V CB 1.940 33.801 31.823 0.064 0.000 1.010 237 V HN 0.750 nan 8.190 nan 0.000 0.433 238 S N 0.606 116.317 115.700 0.018 0.000 2.603 238 S HA 0.347 4.817 4.470 0.000 0.000 0.232 238 S C 0.063 174.930 174.600 0.445 0.000 1.016 238 S CA 0.235 58.471 58.200 0.060 0.000 0.976 238 S CB -0.300 62.897 63.200 -0.005 0.000 0.921 238 S HN 1.112 nan 8.310 nan 0.000 0.516 239 D N 0.007 120.664 120.400 0.427 0.000 2.752 239 D HA 0.676 5.316 4.640 0.000 0.000 0.313 239 D C 1.006 177.294 176.300 -0.020 0.000 1.225 239 D CA -0.308 53.803 54.000 0.185 0.000 0.976 239 D CB 0.736 41.583 40.800 0.077 0.000 1.443 239 D HN -0.045 nan 8.370 nan 0.000 0.515 240 A N 0.165 122.901 122.820 -0.141 0.000 1.877 240 A HA 0.148 4.468 4.320 0.000 0.000 0.216 240 A C 2.161 179.703 177.584 -0.070 0.000 1.186 240 A CA 3.040 54.977 52.037 -0.166 0.000 0.620 240 A CB -1.428 17.486 19.000 -0.142 0.000 0.822 240 A HN 0.770 nan 8.150 nan 0.000 0.443 241 A N -0.339 122.462 122.820 -0.032 0.000 1.859 241 A HA -0.151 4.169 4.320 0.000 0.000 0.217 241 A C 2.470 180.058 177.584 0.006 0.000 1.198 241 A CA 2.411 54.441 52.037 -0.012 0.000 0.629 241 A CB -1.144 17.854 19.000 -0.004 0.000 0.830 241 A HN 0.491 nan 8.150 nan 0.000 0.446 242 S N -0.527 115.192 115.700 0.031 0.000 2.383 242 S HA -0.156 4.314 4.470 0.000 0.000 0.229 242 S C 1.864 176.496 174.600 0.053 0.000 1.030 242 S CA 1.457 59.683 58.200 0.044 0.000 1.002 242 S CB -0.496 62.742 63.200 0.063 0.000 0.829 242 S HN 0.523 nan 8.310 nan 0.000 0.467 243 L N 2.724 123.995 121.223 0.080 0.000 2.046 243 L HA -0.036 4.304 4.340 0.000 0.000 0.208 243 L C 1.716 178.596 176.870 0.017 0.000 1.077 243 L CA 1.744 56.632 54.840 0.079 0.000 0.747 243 L CB -0.845 41.255 42.059 0.069 0.000 0.896 243 L HN 0.224 nan 8.230 nan 0.000 0.432 244 N N -1.035 117.660 118.700 -0.008 0.000 2.244 244 N HA -0.174 4.566 4.740 0.000 0.000 0.183 244 N C 1.872 177.375 175.510 -0.011 0.000 1.016 244 N CA 1.329 54.367 53.050 -0.019 0.000 0.866 244 N CB 0.031 38.501 38.487 -0.027 0.000 0.980 244 N HN 0.476 nan 8.380 nan 0.000 0.430 245 S N 0.528 116.226 115.700 -0.002 0.000 2.453 245 S HA -0.010 4.460 4.470 0.000 0.000 0.231 245 S C 0.792 175.391 174.600 -0.002 0.000 1.005 245 S CA 0.029 58.229 58.200 -0.001 0.000 0.949 245 S CB -0.008 63.194 63.200 0.003 0.000 0.774 245 S HN -0.041 nan 8.310 nan 0.000 0.510 246 V N 3.144 123.058 119.914 0.001 0.000 2.540 246 V HA 0.081 4.201 4.120 0.000 0.000 0.297 246 V C 1.408 177.494 176.094 -0.012 0.000 1.024 246 V CA 0.981 63.279 62.300 -0.002 0.000 1.105 246 V CB 0.923 32.747 31.823 0.003 0.000 0.938 246 V HN 0.611 nan 8.190 nan 0.000 0.482 247 T N 1.490 116.036 114.554 -0.013 0.000 2.990 247 T HA 0.237 4.587 4.350 0.000 0.000 0.250 247 T C 0.237 174.923 174.700 -0.022 0.000 1.041 247 T CA 0.050 62.140 62.100 -0.017 0.000 1.010 247 T CB 0.083 68.944 68.868 -0.013 0.000 1.003 247 T HN 0.866 nan 8.240 nan 0.000 0.499 248 E N 0.201 120.388 120.200 -0.021 0.000 2.390 248 E HA 0.671 5.021 4.350 0.000 0.000 0.280 248 E C -1.934 174.652 176.600 -0.023 0.000 0.992 248 E CA -1.573 54.812 56.400 -0.025 0.000 0.790 248 E CB 1.669 31.356 29.700 -0.020 0.000 1.248 248 E HN 0.109 nan 8.360 nan 0.000 0.447 249 A N 2.512 125.315 122.820 -0.029 0.000 2.442 249 A HA 0.672 4.992 4.320 0.000 0.000 0.284 249 A C -1.403 176.167 177.584 -0.022 0.000 1.058 249 A CA -0.670 51.354 52.037 -0.021 0.000 0.738 249 A CB 0.519 19.507 19.000 -0.020 0.000 1.242 249 A HN 0.739 nan 8.150 nan 0.000 0.421 250 N N 0.901 119.588 118.700 -0.022 0.000 3.278 250 N HA 0.350 5.090 4.740 0.000 0.000 0.307 250 N C 0.356 175.845 175.510 -0.036 0.000 1.551 250 N CA -0.738 52.300 53.050 -0.020 0.000 0.794 250 N CB 0.328 38.804 38.487 -0.018 0.000 1.770 250 N HN 0.173 nan 8.380 nan 0.000 0.612 251 Q N -0.296 119.484 119.800 -0.033 0.000 2.224 251 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 251 Q C 1.375 177.321 176.000 -0.089 0.000 0.970 251 Q CA 1.296 57.065 55.803 -0.057 0.000 0.865 251 Q CB -0.185 28.535 28.738 -0.030 0.000 0.922 251 Q HN 0.799 nan 8.270 nan 0.000 0.445 252 Q N 0.222 119.982 119.800 -0.066 0.000 2.137 252 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 252 Q C -0.067 175.879 176.000 -0.090 0.000 0.960 252 Q CA 0.851 56.612 55.803 -0.069 0.000 0.847 252 Q CB 0.536 29.250 28.738 -0.040 0.000 0.915 252 Q HN -0.097 nan 8.270 nan 0.000 0.448 253 K N 1.102 121.455 120.400 -0.080 0.000 3.029 253 K HA 0.389 4.709 4.320 0.000 0.000 0.169 253 K C -2.752 173.813 176.600 -0.058 0.000 1.090 253 K CA -1.783 54.461 56.287 -0.072 0.000 0.883 253 K CB 1.645 34.122 32.500 -0.038 0.000 1.080 253 K HN 0.106 nan 8.250 nan 0.000 0.613 254 P HA 0.093 nan 4.420 nan 0.000 0.272 254 P C -0.461 176.906 177.300 0.112 0.000 1.223 254 P CA -0.626 62.472 63.100 -0.002 0.000 0.784 254 P CB 0.587 32.243 31.700 -0.073 0.000 0.923 255 L N 3.840 125.127 121.223 0.107 0.000 2.309 255 L HA 0.625 4.965 4.340 0.000 0.000 0.282 255 L C -1.268 175.632 176.870 0.051 0.000 1.036 255 L CA -0.525 54.358 54.840 0.071 0.000 0.806 255 L CB 0.963 43.038 42.059 0.026 0.000 1.220 255 L HN 0.152 nan 8.230 nan 0.000 0.429 256 L N 4.855 126.057 121.223 -0.035 0.000 2.406 256 L HA 0.836 5.176 4.340 0.000 0.000 0.270 256 L C -0.417 176.268 176.870 -0.308 0.000 0.982 256 L CA 0.045 54.768 54.840 -0.195 0.000 0.843 256 L CB 1.584 43.446 42.059 -0.330 0.000 1.225 256 L HN 0.677 nan 8.230 nan 0.000 0.412 257 G N 5.740 114.293 108.800 -0.411 0.000 2.422 257 G HA2 0.608 4.568 3.960 0.000 0.000 0.317 257 G HA3 0.608 4.568 3.960 0.000 0.000 0.317 257 G C -1.321 172.930 174.900 -1.081 0.000 1.210 257 G CA -0.458 44.145 45.100 -0.827 0.000 0.930 257 G HN 0.529 nan 8.290 nan 0.000 0.468 258 L N 2.890 123.509 121.223 -1.007 0.000 2.324 258 L HA 0.348 4.689 4.340 0.000 0.000 0.274 258 L C -0.115 176.402 176.870 -0.588 0.000 1.012 258 L CA -0.695 53.730 54.840 -0.692 0.000 0.859 258 L CB 1.088 42.819 42.059 -0.547 0.000 1.224 258 L HN 0.534 nan 8.230 nan 0.000 0.429 259 F N 1.463 121.362 119.950 -0.084 0.000 2.765 259 F HA 0.470 4.997 4.527 0.000 0.000 0.302 259 F C 1.110 176.886 175.800 -0.041 0.000 1.111 259 F CA -0.345 57.620 58.000 -0.058 0.000 1.359 259 F CB 0.251 39.221 39.000 -0.050 0.000 1.097 259 F HN 0.435 nan 8.300 nan 0.000 0.577 260 A N -0.694 122.167 122.820 0.070 0.000 2.604 260 A HA 0.448 4.768 4.320 0.000 0.000 0.295 260 A C 0.107 177.706 177.584 0.025 0.000 1.067 260 A CA -0.646 51.423 52.037 0.053 0.000 0.683 260 A CB 0.590 19.630 19.000 0.067 0.000 1.281 260 A HN -0.071 nan 8.150 nan 0.000 0.407 261 D N 0.867 121.285 120.400 0.030 0.000 2.087 261 D HA -0.018 4.622 4.640 0.000 0.000 0.192 261 D C 1.571 177.906 176.300 0.059 0.000 0.993 261 D CA 2.644 56.667 54.000 0.038 0.000 0.828 261 D CB -0.021 40.800 40.800 0.036 0.000 0.968 261 D HN 0.693 nan 8.370 nan 0.000 0.448 262 G N -0.658 108.177 108.800 0.058 0.000 3.374 262 G HA2 0.166 4.126 3.960 0.000 0.000 0.200 262 G HA3 0.166 4.126 3.960 0.000 0.000 0.200 262 G C -0.129 174.811 174.900 0.066 0.000 1.801 262 G CA -0.356 44.789 45.100 0.075 0.000 0.842 262 G HN 0.163 nan 8.290 nan 0.000 0.688 263 N N 0.444 119.174 118.700 0.050 0.000 2.524 263 N HA 0.403 5.144 4.740 0.000 0.000 0.283 263 N C 0.219 175.747 175.510 0.030 0.000 1.142 263 N CA -0.221 52.848 53.050 0.031 0.000 0.984 263 N CB 1.223 39.715 38.487 0.007 0.000 1.155 263 N HN 0.217 nan 8.380 nan 0.000 0.467 264 M N 1.872 121.491 119.600 0.031 0.000 2.248 264 M HA 0.171 4.651 4.480 0.000 0.000 0.337 264 M C -2.009 174.297 176.300 0.010 0.000 1.121 264 M CA -1.199 54.121 55.300 0.033 0.000 1.155 264 M CB -0.123 32.500 32.600 0.039 0.000 1.514 264 M HN 0.272 nan 8.290 nan 0.000 0.452 265 P HA 0.120 nan 4.420 nan 0.000 0.272 265 P C -0.743 176.551 177.300 -0.010 0.000 1.223 265 P CA -0.579 62.523 63.100 0.003 0.000 0.784 265 P CB 0.244 31.951 31.700 0.011 0.000 0.923 266 V N 0.511 120.418 119.914 -0.011 0.000 2.953 266 V HA 0.286 4.406 4.120 0.000 0.000 0.304 266 V C 1.423 177.516 176.094 -0.002 0.000 1.073 266 V CA -0.280 62.001 62.300 -0.031 0.000 1.064 266 V CB 0.783 32.584 31.823 -0.037 0.000 1.047 266 V HN 0.430 nan 8.190 nan 0.000 0.478 267 R N 1.052 121.533 120.500 -0.032 0.000 2.062 267 R HA 0.086 4.426 4.340 0.000 0.000 0.226 267 R C -0.058 176.422 176.300 0.299 0.000 1.125 267 R CA 0.958 57.100 56.100 0.069 0.000 0.966 267 R CB -0.022 30.269 30.300 -0.015 0.000 0.861 267 R HN 0.714 nan 8.270 nan 0.000 0.433 268 W N 0.468 121.753 121.300 -0.024 0.000 2.578 268 W HA 0.449 5.109 4.660 0.000 0.000 0.346 268 W C -0.092 176.412 176.519 -0.025 0.000 1.075 268 W CA -1.190 56.142 57.345 -0.022 0.000 1.233 268 W CB 0.507 29.945 29.460 -0.036 0.000 1.358 268 W HN -0.131 nan 8.180 nan 0.000 0.574 269 L N 1.651 123.013 121.223 0.231 0.000 2.346 269 L HA 0.881 5.221 4.340 0.000 0.000 0.274 269 L C 0.035 176.966 176.870 0.103 0.000 1.007 269 L CA -0.220 54.692 54.840 0.121 0.000 0.818 269 L CB 1.361 43.466 42.059 0.075 0.000 1.284 269 L HN 0.589 nan 8.230 nan 0.000 0.424 270 G N 3.729 112.575 108.800 0.076 0.000 2.673 270 G HA2 0.566 4.526 3.960 0.000 0.000 0.292 270 G HA3 0.566 4.526 3.960 0.000 0.000 0.292 270 G C -3.200 171.726 174.900 0.044 0.000 1.450 270 G CA -0.693 44.444 45.100 0.062 0.000 0.837 270 G HN 0.348 nan 8.290 nan 0.000 0.505 271 P HA 0.207 nan 4.420 nan 0.000 0.272 271 P C -0.173 177.144 177.300 0.028 0.000 1.223 271 P CA -0.314 62.806 63.100 0.033 0.000 0.784 271 P CB 0.735 32.458 31.700 0.039 0.000 0.923 272 K N 2.049 122.457 120.400 0.014 0.000 2.326 272 K HA 0.414 4.734 4.320 0.000 0.000 0.275 272 K C -0.032 176.579 176.600 0.017 0.000 1.018 272 K CA -0.527 55.755 56.287 -0.009 0.000 0.962 272 K CB 0.341 32.828 32.500 -0.021 0.000 0.953 272 K HN 0.531 nan 8.250 nan 0.000 0.475 273 A N 2.654 125.483 122.820 0.015 0.000 2.507 273 A HA 0.185 4.505 4.320 0.000 0.000 0.235 273 A C -0.011 177.623 177.584 0.084 0.000 1.070 273 A CA 0.411 52.502 52.037 0.090 0.000 0.768 273 A CB -0.029 19.081 19.000 0.184 0.000 1.011 273 A HN 0.880 nan 8.150 nan 0.000 0.502 274 T N -1.678 112.945 114.554 0.115 0.000 2.841 274 T HA 0.479 4.829 4.350 0.000 0.000 0.296 274 T C -0.741 174.061 174.700 0.170 0.000 1.166 274 T CA -0.542 61.633 62.100 0.125 0.000 1.007 274 T CB 0.746 69.675 68.868 0.102 0.000 1.253 274 T HN 0.690 nan 8.240 nan 0.000 0.511 275 Y N 2.353 122.669 120.300 0.027 0.000 2.496 275 Y HA 0.263 4.813 4.550 0.000 0.000 0.334 275 Y C 0.905 176.837 175.900 0.053 0.000 1.080 275 Y CA 0.286 58.369 58.100 -0.029 0.000 1.355 275 Y CB -0.785 37.612 38.460 -0.105 0.000 1.193 275 Y HN 0.894 nan 8.280 nan 0.000 0.523 276 H N 2.061 120.923 119.070 -0.346 0.000 2.899 276 H HA -0.166 4.390 4.556 0.000 0.000 0.282 276 H C 1.396 176.648 175.328 -0.127 0.000 1.198 276 H CA 0.616 56.467 56.048 -0.329 0.000 1.140 276 H CB -1.437 28.018 29.762 -0.511 0.000 1.317 276 H HN 0.864 nan 8.280 nan 0.000 0.375 277 G N 0.389 109.232 108.800 0.073 0.000 2.572 277 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 277 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 277 G C 1.605 176.535 174.900 0.050 0.000 1.133 277 G CA 0.520 45.658 45.100 0.065 0.000 0.791 277 G HN 0.613 nan 8.290 nan 0.000 0.538 278 N N 1.228 119.956 118.700 0.047 0.000 2.446 278 N HA -0.016 4.724 4.740 0.000 0.000 0.179 278 N C 1.947 177.459 175.510 0.004 0.000 1.054 278 N CA 1.125 54.194 53.050 0.033 0.000 0.905 278 N CB -0.160 38.349 38.487 0.037 0.000 0.973 278 N HN 0.586 nan 8.380 nan 0.000 0.448 279 I N -2.446 118.112 120.570 -0.020 0.000 3.136 279 I HA 0.226 4.396 4.170 0.000 0.000 0.262 279 I C 0.625 176.716 176.117 -0.044 0.000 1.132 279 I CA 0.293 61.560 61.300 -0.055 0.000 1.450 279 I CB -0.176 37.748 38.000 -0.127 0.000 1.315 279 I HN -0.309 nan 8.210 nan 0.000 0.460 280 D N 2.010 122.389 120.400 -0.036 0.000 2.348 280 D HA 0.097 4.737 4.640 0.000 0.000 0.216 280 D C 0.312 176.615 176.300 0.005 0.000 0.970 280 D CA 0.946 54.937 54.000 -0.016 0.000 0.889 280 D CB 0.165 40.966 40.800 0.002 0.000 0.912 280 D HN 0.431 nan 8.370 nan 0.000 0.524 281 K N 0.814 121.221 120.400 0.013 0.000 2.328 281 K HA 0.380 4.700 4.320 0.000 0.000 0.246 281 K C -2.533 174.080 176.600 0.021 0.000 0.955 281 K CA -1.781 54.519 56.287 0.022 0.000 0.817 281 K CB 2.348 34.869 32.500 0.035 0.000 1.208 281 K HN -0.135 nan 8.250 nan 0.000 0.432 282 P HA 0.047 nan 4.420 nan 0.000 0.271 282 P C -0.653 176.666 177.300 0.032 0.000 1.218 282 P CA -0.265 62.848 63.100 0.021 0.000 0.780 282 P CB 0.652 32.363 31.700 0.018 0.000 0.901 283 A N 2.341 125.180 122.820 0.032 0.000 2.507 283 A HA 0.355 4.675 4.320 0.000 0.000 0.235 283 A C 0.474 178.091 177.584 0.054 0.000 1.070 283 A CA -0.055 52.010 52.037 0.046 0.000 0.768 283 A CB -0.185 18.838 19.000 0.038 0.000 1.011 283 A HN 0.538 nan 8.150 nan 0.000 0.502 284 V N -0.403 119.560 119.914 0.082 0.000 3.046 284 V HA 0.930 5.051 4.120 0.000 0.000 0.316 284 V C -0.291 175.879 176.094 0.126 0.000 1.104 284 V CA -0.301 62.050 62.300 0.084 0.000 1.006 284 V CB 2.065 33.936 31.823 0.080 0.000 1.058 284 V HN 0.911 nan 8.190 nan 0.000 0.440 285 T N 2.290 116.905 114.554 0.101 0.000 2.879 285 T HA 0.443 4.793 4.350 0.000 0.000 0.290 285 T C -0.410 174.333 174.700 0.071 0.000 0.993 285 T CA -0.251 61.923 62.100 0.124 0.000 0.975 285 T CB 0.902 69.790 68.868 0.032 0.000 0.981 285 T HN 1.034 nan 8.240 nan 0.000 0.439 286 c N 3.629 122.279 118.600 0.083 0.000 2.637 286 c HA 0.653 5.223 4.570 0.000 0.000 0.418 286 c C 1.441 175.383 174.090 -0.247 0.000 1.319 286 c CA -0.664 55.622 56.329 -0.071 0.000 1.949 286 c CB -0.764 41.698 42.510 -0.080 0.000 2.639 286 c HN 1.004 nan 8.230 nan 0.000 0.594 287 T N 1.149 115.607 114.554 -0.160 0.000 2.932 287 T HA 0.597 4.947 4.350 0.000 0.000 0.289 287 T C -2.996 171.626 174.700 -0.130 0.000 1.039 287 T CA -1.966 60.031 62.100 -0.171 0.000 1.024 287 T CB 1.568 70.393 68.868 -0.071 0.000 1.090 287 T HN 0.331 nan 8.240 nan 0.000 0.496 288 P HA 0.146 nan 4.420 nan 0.000 0.270 288 P C -0.483 176.861 177.300 0.074 0.000 1.223 288 P CA -0.329 62.789 63.100 0.030 0.000 0.785 288 P CB 0.302 32.012 31.700 0.016 0.000 0.923 289 N N 2.633 121.405 118.700 0.119 0.000 2.411 289 N HA 0.082 4.822 4.740 0.000 0.000 0.259 289 N C -1.340 174.201 175.510 0.051 0.000 1.103 289 N CA -1.518 51.582 53.050 0.083 0.000 0.954 289 N CB 0.685 39.224 38.487 0.086 0.000 1.085 289 N HN 0.270 nan 8.380 nan 0.000 0.485 290 P HA -0.054 nan 4.420 nan 0.000 0.229 290 P C 0.622 177.935 177.300 0.021 0.000 1.160 290 P CA 0.808 63.922 63.100 0.023 0.000 0.777 290 P CB 0.570 32.280 31.700 0.017 0.000 0.814 291 Q N -0.035 119.779 119.800 0.024 0.000 2.096 291 Q HA 0.008 4.348 4.340 0.000 0.000 0.197 291 Q C 1.393 177.404 176.000 0.018 0.000 0.964 291 Q CA 0.689 56.503 55.803 0.020 0.000 0.838 291 Q CB -0.562 28.188 28.738 0.020 0.000 0.906 291 Q HN 0.173 nan 8.270 nan 0.000 0.444 292 R N 1.808 122.321 120.500 0.022 0.000 2.404 292 R HA 0.022 4.362 4.340 0.000 0.000 0.315 292 R C -0.495 175.812 176.300 0.011 0.000 1.032 292 R CA 0.054 56.164 56.100 0.016 0.000 0.992 292 R CB 0.083 30.395 30.300 0.020 0.000 0.959 292 R HN 0.256 nan 8.270 nan 0.000 0.428 293 N N 2.585 121.288 118.700 0.005 0.000 2.408 293 N HA -0.030 4.710 4.740 0.000 0.000 0.260 293 N C -0.257 175.247 175.510 -0.011 0.000 1.242 293 N CA -0.270 52.780 53.050 0.000 0.000 0.959 293 N CB 0.922 39.410 38.487 0.002 0.000 1.201 293 N HN 0.571 nan 8.380 nan 0.000 0.511 294 D N -0.362 120.030 120.400 -0.013 0.000 2.363 294 D HA 0.014 4.654 4.640 0.000 0.000 0.226 294 D C 1.066 177.343 176.300 -0.039 0.000 1.020 294 D CA 0.719 54.705 54.000 -0.023 0.000 0.892 294 D CB 0.154 40.944 40.800 -0.016 0.000 0.900 294 D HN 0.275 nan 8.370 nan 0.000 0.531 295 S N -0.506 115.174 115.700 -0.034 0.000 2.470 295 S HA 0.036 4.506 4.470 0.000 0.000 0.225 295 S C 0.885 175.437 174.600 -0.080 0.000 1.006 295 S CA -0.034 58.141 58.200 -0.041 0.000 0.934 295 S CB 0.519 63.713 63.200 -0.010 0.000 0.778 295 S HN 0.035 nan 8.310 nan 0.000 0.517 296 V N 4.571 124.439 119.914 -0.077 0.000 2.405 296 V HA 0.203 4.323 4.120 0.000 0.000 0.264 296 V C -2.233 173.736 176.094 -0.208 0.000 1.048 296 V CA -1.836 60.392 62.300 -0.121 0.000 0.966 296 V CB -0.019 31.773 31.823 -0.050 0.000 1.015 296 V HN 0.131 nan 8.190 nan 0.000 0.477 297 P HA 0.135 nan 4.420 nan 0.000 0.270 297 P C 0.186 177.339 177.300 -0.244 0.000 1.227 297 P CA 0.094 62.967 63.100 -0.378 0.000 0.788 297 P CB 0.329 31.631 31.700 -0.663 0.000 0.926 298 T N -1.334 113.114 114.554 -0.177 0.000 2.943 298 T HA 0.244 4.594 4.350 0.000 0.000 0.284 298 T C 0.919 175.550 174.700 -0.115 0.000 1.015 298 T CA -0.733 61.294 62.100 -0.120 0.000 1.042 298 T CB 0.559 69.376 68.868 -0.085 0.000 1.055 298 T HN 0.136 nan 8.240 nan 0.000 0.500 299 L N 1.498 122.665 121.223 -0.093 0.000 2.129 299 L HA 0.042 4.382 4.340 0.000 0.000 0.212 299 L C 2.554 179.375 176.870 -0.080 0.000 1.087 299 L CA 2.354 57.146 54.840 -0.081 0.000 0.757 299 L CB -1.322 40.687 42.059 -0.084 0.000 0.896 299 L HN 0.947 nan 8.230 nan 0.000 0.434 300 A N -1.682 121.090 122.820 -0.081 0.000 1.970 300 A HA -0.144 4.176 4.320 0.000 0.000 0.216 300 A C 2.157 179.697 177.584 -0.072 0.000 1.170 300 A CA 1.183 53.177 52.037 -0.071 0.000 0.645 300 A CB -0.338 18.626 19.000 -0.061 0.000 0.816 300 A HN 0.609 nan 8.150 nan 0.000 0.447 301 Q N -0.843 118.906 119.800 -0.085 0.000 2.083 301 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 301 Q C 2.185 178.126 176.000 -0.098 0.000 0.969 301 Q CA 1.536 57.282 55.803 -0.094 0.000 0.838 301 Q CB -0.255 28.411 28.738 -0.120 0.000 0.900 301 Q HN 0.680 nan 8.270 nan 0.000 0.436 302 M N -0.103 119.434 119.600 -0.105 0.000 2.086 302 M HA -0.157 4.323 4.480 0.000 0.000 0.261 302 M C 2.224 178.488 176.300 -0.060 0.000 1.067 302 M CA 1.493 56.751 55.300 -0.071 0.000 1.116 302 M CB -0.393 32.182 32.600 -0.042 0.000 1.348 302 M HN 0.162 nan 8.290 nan 0.000 0.407 303 T N -0.146 114.368 114.554 -0.066 0.000 2.759 303 T HA -0.190 4.160 4.350 0.000 0.000 0.269 303 T C 1.290 175.935 174.700 -0.092 0.000 1.042 303 T CA 1.851 63.908 62.100 -0.073 0.000 1.140 303 T CB -0.421 68.406 68.868 -0.069 0.000 0.864 303 T HN 0.415 nan 8.240 nan 0.000 0.455 304 D N 0.698 121.047 120.400 -0.085 0.000 2.084 304 D HA -0.081 4.559 4.640 0.000 0.000 0.196 304 D C 2.177 178.410 176.300 -0.112 0.000 0.985 304 D CA 1.095 55.041 54.000 -0.090 0.000 0.826 304 D CB -0.130 40.630 40.800 -0.066 0.000 0.978 304 D HN 0.060 nan 8.370 nan 0.000 0.456 305 K N 0.541 120.885 120.400 -0.093 0.000 2.032 305 K HA -0.055 4.265 4.320 0.000 0.000 0.209 305 K C 1.906 178.432 176.600 -0.125 0.000 1.048 305 K CA 1.674 57.907 56.287 -0.090 0.000 0.927 305 K CB -0.941 31.524 32.500 -0.059 0.000 0.712 305 K HN 0.150 nan 8.250 nan 0.000 0.441 306 A N 0.856 123.603 122.820 -0.123 0.000 1.873 306 A HA -0.197 4.123 4.320 0.000 0.000 0.218 306 A C 2.310 179.714 177.584 -0.301 0.000 1.193 306 A CA 2.145 54.087 52.037 -0.159 0.000 0.629 306 A CB -0.896 18.035 19.000 -0.114 0.000 0.826 306 A HN 0.380 nan 8.150 nan 0.000 0.447 307 I N -0.620 119.744 120.570 -0.345 0.000 2.264 307 I HA -0.273 3.898 4.170 0.000 0.000 0.248 307 I C 2.609 178.377 176.117 -0.583 0.000 1.111 307 I CA 1.810 62.748 61.300 -0.603 0.000 1.382 307 I CB -0.391 37.280 38.000 -0.548 0.000 1.060 307 I HN 0.582 nan 8.210 nan 0.000 0.418 308 E N 1.513 121.512 120.200 -0.335 0.000 2.047 308 E HA -0.197 4.153 4.350 0.000 0.000 0.191 308 E C 2.389 178.857 176.600 -0.219 0.000 0.987 308 E CA 1.147 57.410 56.400 -0.228 0.000 0.799 308 E CB 0.024 29.644 29.700 -0.134 0.000 0.752 308 E HN 0.475 nan 8.360 nan 0.000 0.449 309 L N 0.602 121.699 121.223 -0.210 0.000 2.056 309 L HA -0.152 4.188 4.340 0.000 0.000 0.207 309 L C 2.597 179.337 176.870 -0.217 0.000 1.078 309 L CA 0.752 55.492 54.840 -0.166 0.000 0.749 309 L CB -0.320 41.667 42.059 -0.120 0.000 0.901 309 L HN 0.215 nan 8.230 nan 0.000 0.433 310 L N -0.532 120.470 121.223 -0.369 0.000 2.240 310 L HA -0.076 4.264 4.340 0.000 0.000 0.211 310 L C 2.608 179.144 176.870 -0.557 0.000 1.106 310 L CA 0.940 55.496 54.840 -0.474 0.000 0.793 310 L CB -0.551 41.077 42.059 -0.719 0.000 0.927 310 L HN 0.314 nan 8.230 nan 0.000 0.446 311 S N -0.718 114.619 115.700 -0.605 0.000 2.603 311 S HA -0.074 4.396 4.470 0.000 0.000 0.229 311 S C 1.630 176.203 174.600 -0.044 0.000 0.972 311 S CA 0.395 58.420 58.200 -0.292 0.000 0.935 311 S CB -0.240 62.828 63.200 -0.219 0.000 0.769 311 S HN 0.415 nan 8.310 nan 0.000 0.536 312 K N 1.475 121.830 120.400 -0.075 0.000 2.418 312 K HA 0.134 4.454 4.320 0.000 0.000 0.195 312 K C 0.583 177.194 176.600 0.018 0.000 1.035 312 K CA -0.012 56.266 56.287 -0.015 0.000 1.003 312 K CB -0.046 32.434 32.500 -0.032 0.000 0.793 312 K HN 0.348 nan 8.250 nan 0.000 0.494 313 N N 1.942 120.659 118.700 0.029 0.000 2.430 313 N HA -0.040 4.700 4.740 0.000 0.000 0.265 313 N C 0.356 175.930 175.510 0.106 0.000 1.100 313 N CA 0.312 53.402 53.050 0.066 0.000 0.961 313 N CB 1.080 39.618 38.487 0.084 0.000 1.075 313 N HN 0.029 nan 8.380 nan 0.000 0.478 314 E N 3.098 123.348 120.200 0.083 0.000 2.204 314 E HA -0.120 4.230 4.350 0.000 0.000 0.194 314 E C 0.767 177.422 176.600 0.092 0.000 0.989 314 E CA 1.095 57.546 56.400 0.085 0.000 0.824 314 E CB 0.321 30.056 29.700 0.060 0.000 0.756 314 E HN 0.530 nan 8.360 nan 0.000 0.477 315 K N -0.280 120.173 120.400 0.089 0.000 2.217 315 K HA 0.041 4.361 4.320 0.000 0.000 0.202 315 K C 0.948 177.611 176.600 0.105 0.000 1.051 315 K CA 0.761 57.097 56.287 0.082 0.000 0.952 315 K CB 0.169 32.711 32.500 0.069 0.000 0.736 315 K HN 0.221 nan 8.250 nan 0.000 0.453 316 G N -0.641 108.256 108.800 0.161 0.000 2.316 316 G HA2 0.209 4.169 3.960 0.000 0.000 0.349 316 G HA3 0.209 4.169 3.960 0.000 0.000 0.349 316 G C -1.444 173.656 174.900 0.334 0.000 1.274 316 G CA -0.623 44.606 45.100 0.216 0.000 1.018 316 G HN 0.236 nan 8.290 nan 0.000 0.486 317 F N -2.200 117.809 119.950 0.097 0.000 2.693 317 F HA 0.847 5.374 4.527 0.000 0.000 0.309 317 F C -1.480 174.406 175.800 0.144 0.000 1.129 317 F CA -1.714 56.345 58.000 0.097 0.000 0.948 317 F CB 1.756 40.778 39.000 0.037 0.000 1.315 317 F HN 1.025 nan 8.300 nan 0.000 0.447 318 F N 4.012 124.057 119.950 0.159 0.000 2.518 318 F HA 0.817 5.344 4.527 0.000 0.000 0.323 318 F C -2.256 173.646 175.800 0.169 0.000 1.129 318 F CA -1.136 56.885 58.000 0.035 0.000 0.920 318 F CB 1.784 40.798 39.000 0.022 0.000 1.160 318 F HN 0.743 nan 8.300 nan 0.000 0.440 319 L N 5.709 126.499 121.223 -0.722 0.000 2.408 319 L HA 0.551 4.891 4.340 0.000 0.000 0.268 319 L C -1.582 174.873 176.870 -0.691 0.000 0.986 319 L CA -0.268 54.288 54.840 -0.474 0.000 0.820 319 L CB 2.142 44.195 42.059 -0.010 0.000 1.303 319 L HN 0.772 nan 8.230 nan 0.000 0.411 320 Q N 3.655 123.202 119.800 -0.423 0.000 2.310 320 Q HA 0.710 5.050 4.340 0.000 0.000 0.270 320 Q C -2.049 173.900 176.000 -0.086 0.000 1.025 320 Q CA -0.684 54.980 55.803 -0.233 0.000 0.772 320 Q CB 2.106 30.820 28.738 -0.039 0.000 1.253 320 Q HN 0.610 nan 8.270 nan 0.000 0.450 321 V N 3.305 123.168 119.914 -0.083 0.000 2.628 321 V HA 0.529 4.649 4.120 0.000 0.000 0.306 321 V C -0.615 175.455 176.094 -0.039 0.000 1.045 321 V CA -0.655 61.613 62.300 -0.052 0.000 0.905 321 V CB 1.774 33.554 31.823 -0.072 0.000 0.997 321 V HN 0.814 nan 8.190 nan 0.000 0.436 322 E N 2.286 122.478 120.200 -0.012 0.000 2.263 322 E HA 0.541 4.891 4.350 0.000 0.000 0.268 322 E C -0.396 176.188 176.600 -0.027 0.000 0.884 322 E CA -0.625 55.773 56.400 -0.004 0.000 0.766 322 E CB 2.049 31.793 29.700 0.073 0.000 1.196 322 E HN 0.860 nan 8.360 nan 0.000 0.416 323 G N 2.792 111.555 108.800 -0.062 0.000 2.457 323 G HA2 0.435 4.395 3.960 0.000 0.000 0.316 323 G HA3 0.435 4.395 3.960 0.000 0.000 0.316 323 G C 0.497 175.358 174.900 -0.065 0.000 1.030 323 G CA 0.273 45.322 45.100 -0.084 0.000 1.073 323 G HN 0.549 nan 8.290 nan 0.000 0.430 324 A N 2.509 125.297 122.820 -0.053 0.000 1.855 324 A HA 0.082 4.402 4.320 0.000 0.000 0.213 324 A C 2.435 179.983 177.584 -0.061 0.000 1.195 324 A CA 1.521 53.523 52.037 -0.058 0.000 0.610 324 A CB -0.318 18.616 19.000 -0.110 0.000 0.837 324 A HN 0.519 nan 8.150 nan 0.000 0.444 325 S N 0.256 115.914 115.700 -0.069 0.000 2.584 325 S HA -0.023 4.447 4.470 0.000 0.000 0.240 325 S C 1.485 176.050 174.600 -0.059 0.000 0.975 325 S CA 0.691 58.858 58.200 -0.055 0.000 0.949 325 S CB -0.639 62.526 63.200 -0.059 0.000 0.761 325 S HN 0.508 nan 8.310 nan 0.000 0.536 326 I N 1.325 121.850 120.570 -0.076 0.000 2.226 326 I HA -0.234 3.936 4.170 0.000 0.000 0.245 326 I C 2.389 178.473 176.117 -0.055 0.000 1.100 326 I CA 1.553 62.797 61.300 -0.093 0.000 1.374 326 I CB -0.386 37.550 38.000 -0.108 0.000 1.057 326 I HN 0.272 nan 8.210 nan 0.000 0.413 327 D N 1.020 121.431 120.400 0.019 0.000 2.084 327 D HA -0.190 4.450 4.640 0.000 0.000 0.194 327 D C 2.178 178.610 176.300 0.219 0.000 0.990 327 D CA 1.541 55.635 54.000 0.157 0.000 0.826 327 D CB 0.115 41.050 40.800 0.225 0.000 0.971 327 D HN 0.127 nan 8.370 nan 0.000 0.453 328 K N -0.391 120.121 120.400 0.185 0.000 2.063 328 K HA -0.153 4.167 4.320 0.000 0.000 0.208 328 K C 2.318 178.982 176.600 0.108 0.000 1.048 328 K CA 1.099 57.503 56.287 0.195 0.000 0.928 328 K CB -0.048 32.500 32.500 0.081 0.000 0.713 328 K HN 0.202 nan 8.250 nan 0.000 0.442 329 Q N 0.476 120.280 119.800 0.008 0.000 2.172 329 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 329 Q C 1.802 177.733 176.000 -0.116 0.000 0.964 329 Q CA 0.927 56.700 55.803 -0.049 0.000 0.855 329 Q CB -0.368 28.331 28.738 -0.067 0.000 0.918 329 Q HN 0.301 nan 8.270 nan 0.000 0.444 330 N N 0.270 118.869 118.700 -0.168 0.000 2.244 330 N HA -0.156 4.584 4.740 0.000 0.000 0.183 330 N C 1.536 176.806 175.510 -0.401 0.000 1.016 330 N CA 0.905 53.751 53.050 -0.342 0.000 0.866 330 N CB 0.054 38.142 38.487 -0.664 0.000 0.980 330 N HN 0.328 nan 8.380 nan 0.000 0.430 331 H N -0.017 118.984 119.070 -0.116 0.000 2.363 331 H HA 0.114 4.670 4.556 0.000 0.000 0.301 331 H C 1.532 176.824 175.328 -0.059 0.000 1.074 331 H CA 1.310 57.409 56.048 0.084 0.000 1.354 331 H CB -0.180 29.700 29.762 0.196 0.000 1.397 331 H HN 0.269 nan 8.280 nan 0.000 0.516 332 A N 0.632 123.468 122.820 0.026 0.000 2.172 332 A HA 0.255 4.575 4.320 0.000 0.000 0.216 332 A C 1.432 178.872 177.584 -0.241 0.000 1.154 332 A CA 0.967 52.962 52.037 -0.070 0.000 0.701 332 A CB -0.455 18.517 19.000 -0.046 0.000 0.789 332 A HN 0.480 nan 8.150 nan 0.000 0.465 333 A N -0.966 121.538 122.820 -0.526 0.000 2.734 333 A HA -0.207 4.113 4.320 0.000 0.000 0.296 333 A C 0.070 177.293 177.584 -0.601 0.000 1.474 333 A CA 1.036 52.379 52.037 -1.157 0.000 0.735 333 A CB -2.470 16.060 19.000 -0.783 0.000 1.062 333 A HN 0.795 nan 8.150 nan 0.000 0.463 334 N N -0.372 118.117 118.700 -0.352 0.000 2.746 334 N HA 0.542 5.282 4.740 0.000 0.000 0.250 334 N C -1.601 173.901 175.510 -0.013 0.000 1.146 334 N CA -1.832 51.151 53.050 -0.112 0.000 0.828 334 N CB 1.162 39.603 38.487 -0.077 0.000 1.158 334 N HN 0.066 nan 8.380 nan 0.000 0.519 335 P HA -0.210 nan 4.420 nan 0.000 0.216 335 P C 0.793 178.098 177.300 0.008 0.000 1.154 335 P CA 1.071 64.236 63.100 0.108 0.000 0.865 335 P CB 0.266 32.046 31.700 0.134 0.000 0.789 336 c N -1.298 117.317 118.600 0.026 0.000 2.453 336 c HA -0.001 4.569 4.570 0.000 0.000 0.277 336 c C 2.988 177.110 174.090 0.052 0.000 1.262 336 c CA 1.566 57.945 56.329 0.084 0.000 1.718 336 c CB -1.955 40.640 42.510 0.142 0.000 2.031 336 c HN 0.301 nan 8.230 nan 0.000 0.480 337 G N -0.819 107.987 108.800 0.010 0.000 2.408 337 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 337 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 337 G C 1.599 176.414 174.900 -0.142 0.000 1.150 337 G CA 0.838 45.908 45.100 -0.050 0.000 0.776 337 G HN 0.683 nan 8.290 nan 0.000 0.542 338 Q N -0.169 119.563 119.800 -0.113 0.000 2.119 338 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 338 Q C 2.431 178.309 176.000 -0.204 0.000 0.972 338 Q CA 0.918 56.643 55.803 -0.129 0.000 0.847 338 Q CB -0.151 28.553 28.738 -0.058 0.000 0.903 338 Q HN 0.574 nan 8.270 nan 0.000 0.433 339 I N -0.194 120.224 120.570 -0.254 0.000 2.480 339 I HA -0.056 4.114 4.170 0.000 0.000 0.251 339 I C 2.324 177.985 176.117 -0.761 0.000 1.124 339 I CA 0.768 61.853 61.300 -0.360 0.000 1.444 339 I CB -0.478 37.364 38.000 -0.263 0.000 1.098 339 I HN 0.287 nan 8.210 nan 0.000 0.428 340 G N 0.789 108.891 108.800 -1.163 0.000 2.442 340 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 340 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 340 G C 1.520 175.923 174.900 -0.829 0.000 1.141 340 G CA 0.587 44.623 45.100 -1.773 0.000 0.763 340 G HN 0.266 nan 8.290 nan 0.000 0.554 341 E N 0.504 120.394 120.200 -0.517 0.000 2.107 341 E HA -0.056 4.294 4.350 0.000 0.000 0.191 341 E C 2.741 179.155 176.600 -0.310 0.000 0.982 341 E CA 1.198 57.399 56.400 -0.331 0.000 0.809 341 E CB -0.724 28.840 29.700 -0.227 0.000 0.756 341 E HN 0.363 nan 8.360 nan 0.000 0.459 342 T N 0.984 115.340 114.554 -0.330 0.000 2.904 342 T HA -0.044 4.306 4.350 0.000 0.000 0.267 342 T C 2.160 176.611 174.700 -0.414 0.000 1.059 342 T CA 0.761 62.662 62.100 -0.332 0.000 1.137 342 T CB -0.101 68.596 68.868 -0.285 0.000 0.879 342 T HN -0.044 nan 8.240 nan 0.000 0.467 343 V N 1.988 121.680 119.914 -0.369 0.000 2.307 343 V HA -0.160 3.960 4.120 0.000 0.000 0.245 343 V C 2.502 178.461 176.094 -0.225 0.000 1.045 343 V CA 1.876 64.025 62.300 -0.251 0.000 1.024 343 V CB -0.588 31.130 31.823 -0.176 0.000 0.651 343 V HN 0.430 nan 8.190 nan 0.000 0.449 344 D N 0.025 120.276 120.400 -0.248 0.000 2.133 344 D HA -0.199 4.442 4.640 0.000 0.000 0.195 344 D C 1.946 178.141 176.300 -0.176 0.000 0.997 344 D CA 1.503 55.394 54.000 -0.183 0.000 0.840 344 D CB -0.175 40.508 40.800 -0.194 0.000 0.947 344 D HN 0.315 nan 8.370 nan 0.000 0.452 345 L N 0.514 121.606 121.223 -0.219 0.000 2.056 345 L HA -0.062 4.278 4.340 0.000 0.000 0.207 345 L C 1.756 178.491 176.870 -0.224 0.000 1.078 345 L CA 2.076 56.791 54.840 -0.207 0.000 0.749 345 L CB -1.016 40.908 42.059 -0.224 0.000 0.901 345 L HN -0.002 nan 8.230 nan 0.000 0.433 346 D N -0.615 119.603 120.400 -0.304 0.000 2.133 346 D HA -0.251 4.389 4.640 0.000 0.000 0.195 346 D C 1.914 178.113 176.300 -0.168 0.000 0.997 346 D CA 1.761 55.575 54.000 -0.310 0.000 0.840 346 D CB -0.008 40.514 40.800 -0.464 0.000 0.947 346 D HN 0.600 nan 8.370 nan 0.000 0.452 347 E N -0.001 120.124 120.200 -0.125 0.000 2.051 347 E HA -0.173 4.177 4.350 0.000 0.000 0.192 347 E C 2.259 178.813 176.600 -0.076 0.000 0.991 347 E CA 0.968 57.324 56.400 -0.073 0.000 0.799 347 E CB -0.251 29.417 29.700 -0.053 0.000 0.748 347 E HN 0.398 nan 8.360 nan 0.000 0.449 348 A N 1.233 123.996 122.820 -0.094 0.000 1.908 348 A HA -0.173 4.147 4.320 0.000 0.000 0.218 348 A C 2.550 180.087 177.584 -0.079 0.000 1.181 348 A CA 1.442 53.429 52.037 -0.084 0.000 0.627 348 A CB -0.799 18.143 19.000 -0.096 0.000 0.818 348 A HN 0.131 nan 8.150 nan 0.000 0.445 349 V N -0.139 119.714 119.914 -0.102 0.000 2.490 349 V HA -0.317 3.803 4.120 0.000 0.000 0.250 349 V C 2.584 178.635 176.094 -0.071 0.000 1.061 349 V CA 2.203 64.446 62.300 -0.096 0.000 1.064 349 V CB -0.950 30.792 31.823 -0.134 0.000 0.670 349 V HN 0.630 nan 8.190 nan 0.000 0.461 350 Q N -0.496 119.263 119.800 -0.068 0.000 2.046 350 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 350 Q C 2.600 178.587 176.000 -0.021 0.000 0.975 350 Q CA 1.116 56.891 55.803 -0.047 0.000 0.836 350 Q CB -0.186 28.531 28.738 -0.035 0.000 0.896 350 Q HN 0.499 nan 8.270 nan 0.000 0.428 351 R N 0.405 120.895 120.500 -0.017 0.000 2.117 351 R HA -0.137 4.203 4.340 0.000 0.000 0.243 351 R C 2.079 178.408 176.300 0.048 0.000 1.143 351 R CA 1.387 57.491 56.100 0.006 0.000 0.968 351 R CB -0.948 29.342 30.300 -0.017 0.000 0.863 351 R HN 0.277 nan 8.270 nan 0.000 0.444 352 A N 1.227 124.067 122.820 0.034 0.000 1.855 352 A HA -0.127 4.193 4.320 0.000 0.000 0.215 352 A C 2.227 179.886 177.584 0.126 0.000 1.191 352 A CA 1.012 53.103 52.037 0.090 0.000 0.613 352 A CB -0.585 18.437 19.000 0.037 0.000 0.829 352 A HN 0.141 nan 8.150 nan 0.000 0.442 353 L N 0.172 121.408 121.223 0.022 0.000 2.079 353 L HA -0.185 4.155 4.340 0.000 0.000 0.210 353 L C 2.306 179.139 176.870 -0.061 0.000 1.081 353 L CA 2.165 56.962 54.840 -0.071 0.000 0.752 353 L CB -0.915 41.067 42.059 -0.129 0.000 0.896 353 L HN 0.533 nan 8.230 nan 0.000 0.433 354 E N -1.818 118.388 120.200 0.009 0.000 2.051 354 E HA -0.268 4.082 4.350 0.000 0.000 0.192 354 E C 2.040 178.686 176.600 0.078 0.000 0.991 354 E CA 1.485 57.900 56.400 0.026 0.000 0.799 354 E CB -0.281 29.445 29.700 0.043 0.000 0.748 354 E HN 0.455 nan 8.360 nan 0.000 0.449 355 F N 1.373 121.330 119.950 0.011 0.000 2.113 355 F HA -0.108 4.419 4.527 0.000 0.000 0.297 355 F C 2.173 178.017 175.800 0.072 0.000 1.103 355 F CA 1.375 59.405 58.000 0.050 0.000 1.248 355 F CB -0.477 38.571 39.000 0.081 0.000 0.999 355 F HN -0.039 nan 8.300 nan 0.000 0.475 356 A N 0.626 123.483 122.820 0.060 0.000 1.927 356 A HA -0.281 4.039 4.320 0.000 0.000 0.220 356 A C 2.253 179.840 177.584 0.005 0.000 1.185 356 A CA 2.317 54.372 52.037 0.030 0.000 0.639 356 A CB -0.825 18.312 19.000 0.229 0.000 0.820 356 A HN 0.533 nan 8.150 nan 0.000 0.451 357 K N -0.635 119.742 120.400 -0.037 0.000 2.025 357 K HA -0.127 4.193 4.320 0.000 0.000 0.207 357 K C 2.299 178.868 176.600 -0.051 0.000 1.049 357 K CA 1.506 57.779 56.287 -0.023 0.000 0.933 357 K CB -0.173 32.267 32.500 -0.100 0.000 0.714 357 K HN 0.530 nan 8.250 nan 0.000 0.438 358 K N 1.317 121.656 120.400 -0.102 0.000 2.026 358 K HA -0.207 4.113 4.320 0.000 0.000 0.208 358 K C 2.187 178.693 176.600 -0.158 0.000 1.048 358 K CA 1.432 57.657 56.287 -0.103 0.000 0.929 358 K CB 0.045 32.498 32.500 -0.079 0.000 0.713 358 K HN 0.043 nan 8.250 nan 0.000 0.439 359 E N -0.334 119.663 120.200 -0.338 0.000 2.031 359 E HA -0.167 4.183 4.350 0.000 0.000 0.193 359 E C 1.319 177.813 176.600 -0.176 0.000 0.994 359 E CA 1.853 58.039 56.400 -0.357 0.000 0.800 359 E CB -0.053 29.167 29.700 -0.799 0.000 0.752 359 E HN 0.631 nan 8.360 nan 0.000 0.447 360 G N 0.419 109.138 108.800 -0.134 0.000 2.241 360 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 360 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 360 G C 0.825 175.693 174.900 -0.052 0.000 0.998 360 G CA 0.524 45.595 45.100 -0.048 0.000 0.621 360 G HN 0.418 nan 8.290 nan 0.000 0.519 361 N N 0.314 118.974 118.700 -0.065 0.000 2.235 361 N HA 0.296 5.036 4.740 0.000 0.000 0.231 361 N C -0.078 175.411 175.510 -0.035 0.000 1.177 361 N CA 0.274 53.300 53.050 -0.040 0.000 0.874 361 N CB 0.884 39.360 38.487 -0.018 0.000 1.097 361 N HN 0.291 nan 8.380 nan 0.000 0.518 362 T N 1.024 115.558 114.554 -0.033 0.000 2.907 362 T HA 0.388 4.738 4.350 0.000 0.000 0.284 362 T C -0.743 173.965 174.700 0.012 0.000 1.004 362 T CA -0.355 61.747 62.100 0.004 0.000 1.063 362 T CB 1.671 70.599 68.868 0.099 0.000 0.992 362 T HN -0.046 nan 8.240 nan 0.000 0.483 363 L N 3.933 125.153 121.223 -0.004 0.000 2.316 363 L HA 0.654 4.994 4.340 0.000 0.000 0.280 363 L C -1.138 175.747 176.870 0.024 0.000 1.006 363 L CA -0.516 54.324 54.840 -0.000 0.000 0.836 363 L CB 1.030 43.081 42.059 -0.012 0.000 1.221 363 L HN 0.406 nan 8.230 nan 0.000 0.418 364 V N 6.420 126.386 119.914 0.086 0.000 2.435 364 V HA 0.553 4.673 4.120 0.000 0.000 0.290 364 V C -0.112 175.999 176.094 0.028 0.000 1.030 364 V CA -0.331 62.007 62.300 0.064 0.000 0.881 364 V CB 1.526 33.418 31.823 0.115 0.000 0.983 364 V HN 0.639 nan 8.190 nan 0.000 0.445 365 I N 4.503 125.054 120.570 -0.032 0.000 2.545 365 I HA 0.591 4.761 4.170 0.000 0.000 0.292 365 I C -0.595 175.454 176.117 -0.115 0.000 1.040 365 I CA -0.441 60.819 61.300 -0.066 0.000 1.068 365 I CB 2.283 40.235 38.000 -0.081 0.000 1.251 365 I HN 0.299 nan 8.210 nan 0.000 0.424 366 V N 4.728 124.563 119.914 -0.130 0.000 2.531 366 V HA 0.822 4.942 4.120 0.000 0.000 0.301 366 V C -0.195 175.772 176.094 -0.212 0.000 1.034 366 V CA -0.211 61.989 62.300 -0.167 0.000 0.865 366 V CB 1.927 33.665 31.823 -0.141 0.000 0.995 366 V HN 0.896 nan 8.190 nan 0.000 0.424 367 T N 2.657 117.056 114.554 -0.259 0.000 2.661 367 T HA 0.811 5.161 4.350 0.000 0.000 0.305 367 T C -1.590 172.941 174.700 -0.282 0.000 1.535 367 T CA 0.416 62.331 62.100 -0.307 0.000 1.000 367 T CB 1.645 70.248 68.868 -0.441 0.000 1.811 367 T HN 1.183 nan 8.240 nan 0.000 0.471 368 A N 0.404 123.069 122.820 -0.257 0.000 2.479 368 A HA 0.686 5.006 4.320 0.000 0.000 0.296 368 A C 0.377 177.898 177.584 -0.106 0.000 1.121 368 A CA 0.130 52.039 52.037 -0.213 0.000 0.743 368 A CB 1.313 20.182 19.000 -0.218 0.000 1.323 368 A HN 0.871 nan 8.150 nan 0.000 0.415 369 D N -0.459 119.872 120.400 -0.115 0.000 2.194 369 D HA 0.114 4.754 4.640 0.000 0.000 0.204 369 D C 0.445 176.683 176.300 -0.103 0.000 0.964 369 D CA 1.918 56.018 54.000 0.166 0.000 0.846 369 D CB -0.307 40.734 40.800 0.401 0.000 0.962 369 D HN 0.814 nan 8.370 nan 0.000 0.490 370 H N -2.971 115.952 119.070 -0.245 0.000 2.950 370 H HA 0.705 5.261 4.556 0.000 0.000 0.307 370 H C -1.108 174.051 175.328 -0.282 0.000 1.403 370 H CA -0.882 54.808 56.048 -0.596 0.000 1.145 370 H CB 0.636 30.248 29.762 -0.249 0.000 1.844 370 H HN 0.069 nan 8.280 nan 0.000 0.515 371 A N 0.464 123.306 122.820 0.036 0.000 2.267 371 A HA 0.508 4.828 4.320 0.000 0.000 0.271 371 A C -0.343 177.377 177.584 0.228 0.000 1.131 371 A CA 0.088 52.208 52.037 0.138 0.000 0.818 371 A CB 0.242 19.374 19.000 0.220 0.000 1.118 371 A HN 0.801 nan 8.150 nan 0.000 0.501 372 H N -2.497 116.624 119.070 0.085 0.000 3.476 372 H HA 0.641 5.197 4.556 0.000 0.000 0.317 372 H C 1.109 176.489 175.328 0.086 0.000 1.674 372 H CA 0.166 56.257 56.048 0.071 0.000 1.247 372 H CB 1.378 31.123 29.762 -0.027 0.000 1.740 372 H HN 0.592 nan 8.280 nan 0.000 0.667 373 A N 0.252 123.360 122.820 0.480 0.000 1.872 373 A HA -0.011 4.309 4.320 0.000 0.000 0.214 373 A C 0.837 178.466 177.584 0.075 0.000 1.187 373 A CA 1.091 53.294 52.037 0.275 0.000 0.614 373 A CB -1.001 18.214 19.000 0.359 0.000 0.826 373 A HN 0.625 nan 8.150 nan 0.000 0.442 374 S N 0.552 116.227 115.700 -0.042 0.000 2.702 374 S HA 0.137 4.607 4.470 0.000 0.000 0.314 374 S C -0.221 174.255 174.600 -0.207 0.000 1.244 374 S CA 0.135 58.133 58.200 -0.336 0.000 1.058 374 S CB -0.060 62.980 63.200 -0.266 0.000 0.783 374 S HN 0.527 nan 8.310 nan 0.000 0.503 375 Q N 2.174 121.814 119.800 -0.267 0.000 2.397 375 Q HA 0.531 4.871 4.340 0.000 0.000 0.275 375 Q C -0.912 175.011 176.000 -0.128 0.000 1.090 375 Q CA -0.728 54.995 55.803 -0.134 0.000 0.809 375 Q CB 2.202 30.891 28.738 -0.083 0.000 1.362 375 Q HN 0.772 nan 8.270 nan 0.000 0.431 376 I N 2.730 123.263 120.570 -0.062 0.000 2.307 376 I HA 0.246 4.416 4.170 0.000 0.000 0.289 376 I C 0.055 176.161 176.117 -0.018 0.000 1.021 376 I CA -0.627 60.652 61.300 -0.035 0.000 1.224 376 I CB 0.796 38.792 38.000 -0.007 0.000 1.376 376 I HN 0.305 nan 8.210 nan 0.000 0.470 377 V N 3.164 123.069 119.914 -0.016 0.000 3.177 377 V HA 0.847 4.967 4.120 0.000 0.000 0.319 377 V C 0.497 176.595 176.094 0.007 0.000 1.125 377 V CA -1.050 61.249 62.300 -0.002 0.000 1.029 377 V CB 1.517 33.341 31.823 0.001 0.000 1.119 377 V HN 0.685 nan 8.190 nan 0.000 0.452 378 A N 1.293 124.118 122.820 0.009 0.000 2.483 378 A HA 0.475 4.795 4.320 0.000 0.000 0.238 378 A C -1.268 176.323 177.584 0.010 0.000 1.070 378 A CA -0.534 51.509 52.037 0.009 0.000 0.770 378 A CB -0.500 18.505 19.000 0.008 0.000 1.008 378 A HN 0.845 nan 8.150 nan 0.000 0.497 379 P HA -0.167 nan 4.420 nan 0.000 0.217 379 P C 0.633 177.935 177.300 0.003 0.000 1.148 379 P CA 1.697 64.803 63.100 0.009 0.000 0.828 379 P CB 0.073 31.777 31.700 0.006 0.000 0.783 380 D N -2.615 117.785 120.400 -0.001 0.000 2.328 380 D HA -0.010 4.630 4.640 0.000 0.000 0.221 380 D C -0.233 176.062 176.300 -0.009 0.000 1.072 380 D CA 0.214 54.208 54.000 -0.010 0.000 0.850 380 D CB -0.695 40.098 40.800 -0.011 0.000 0.922 380 D HN 0.049 nan 8.370 nan 0.000 0.516 381 T N 1.438 115.995 114.554 0.004 0.000 2.867 381 T HA 0.008 4.358 4.350 0.000 0.000 0.297 381 T C 0.279 174.994 174.700 0.024 0.000 0.989 381 T CA 0.036 62.146 62.100 0.017 0.000 1.159 381 T CB 1.451 70.335 68.868 0.026 0.000 0.928 381 T HN 0.047 nan 8.240 nan 0.000 0.538 382 K N 2.636 123.056 120.400 0.034 0.000 2.290 382 K HA 0.515 4.835 4.320 0.000 0.000 0.250 382 K C -0.262 176.419 176.600 0.135 0.000 1.092 382 K CA -0.436 55.889 56.287 0.064 0.000 1.006 382 K CB 0.190 32.705 32.500 0.026 0.000 1.549 382 K HN 0.728 nan 8.250 nan 0.000 0.436 383 A N 3.321 126.233 122.820 0.153 0.000 2.295 383 A HA 0.434 4.754 4.320 0.000 0.000 0.318 383 A C -1.598 176.111 177.584 0.208 0.000 1.134 383 A CA -1.292 50.834 52.037 0.149 0.000 0.827 383 A CB 0.441 19.510 19.000 0.114 0.000 1.136 383 A HN 0.541 nan 8.150 nan 0.000 0.493 384 P HA 0.010 nan 4.420 nan 0.000 0.222 384 P C 1.005 178.409 177.300 0.175 0.000 1.153 384 P CA 1.379 64.600 63.100 0.200 0.000 0.798 384 P CB 0.202 31.965 31.700 0.105 0.000 0.796 385 G N 0.595 109.494 108.800 0.165 0.000 2.666 385 G HA2 0.447 4.407 3.960 0.000 0.000 0.207 385 G HA3 0.447 4.407 3.960 0.000 0.000 0.207 385 G C -0.443 174.591 174.900 0.223 0.000 1.481 385 G CA -0.607 44.587 45.100 0.157 0.000 1.071 385 G HN 0.066 nan 8.290 nan 0.000 0.572 386 L N 1.430 122.786 121.223 0.221 0.000 2.257 386 L HA 0.423 4.763 4.340 0.000 0.000 0.290 386 L C 0.400 177.432 176.870 0.271 0.000 1.044 386 L CA -0.643 54.338 54.840 0.236 0.000 0.810 386 L CB 1.141 43.316 42.059 0.193 0.000 1.193 386 L HN 0.617 nan 8.230 nan 0.000 0.425 387 T N 0.535 115.210 114.554 0.203 0.000 2.940 387 T HA 0.691 5.042 4.350 0.000 0.000 0.288 387 T C -0.681 174.108 174.700 0.149 0.000 1.045 387 T CA -0.828 61.369 62.100 0.162 0.000 1.018 387 T CB 2.578 71.513 68.868 0.112 0.000 1.151 387 T HN 0.611 nan 8.240 nan 0.000 0.529 388 Q N -0.199 119.676 119.800 0.125 0.000 2.403 388 Q HA 0.573 4.913 4.340 0.000 0.000 0.267 388 Q C -2.109 173.946 176.000 0.092 0.000 0.991 388 Q CA -0.921 54.949 55.803 0.111 0.000 0.906 388 Q CB 1.743 30.562 28.738 0.136 0.000 1.422 388 Q HN 1.165 nan 8.270 nan 0.000 0.400 389 A N 3.701 126.568 122.820 0.079 0.000 2.292 389 A HA 0.781 5.101 4.320 0.000 0.000 0.319 389 A C -1.315 176.328 177.584 0.099 0.000 1.206 389 A CA -0.406 51.676 52.037 0.075 0.000 0.835 389 A CB 0.514 19.546 19.000 0.053 0.000 1.164 389 A HN 0.587 nan 8.150 nan 0.000 0.505 390 L N 1.901 123.201 121.223 0.128 0.000 2.370 390 L HA 0.405 4.745 4.340 0.000 0.000 0.266 390 L C -0.247 176.716 176.870 0.155 0.000 1.002 390 L CA -0.700 54.261 54.840 0.201 0.000 0.818 390 L CB 1.909 44.171 42.059 0.338 0.000 1.325 390 L HN 0.578 nan 8.230 nan 0.000 0.418 391 N N 1.464 120.237 118.700 0.122 0.000 2.482 391 N HA 0.161 4.901 4.740 0.000 0.000 0.242 391 N C 0.090 175.464 175.510 -0.227 0.000 1.100 391 N CA -0.114 52.922 53.050 -0.024 0.000 0.946 391 N CB 0.926 39.391 38.487 -0.036 0.000 1.227 391 N HN 0.782 nan 8.380 nan 0.000 0.508 392 T N -1.214 113.219 114.554 -0.203 0.000 2.652 392 T HA 0.056 4.406 4.350 0.000 0.000 0.319 392 T C 1.327 175.804 174.700 -0.371 0.000 1.029 392 T CA -0.093 61.785 62.100 -0.371 0.000 0.990 392 T CB 1.179 69.968 68.868 -0.130 0.000 1.098 392 T HN 0.352 nan 8.240 nan 0.000 0.520 393 K N -0.308 119.904 120.400 -0.312 0.000 2.296 393 K HA -0.071 4.249 4.320 0.000 0.000 0.200 393 K C 1.252 177.775 176.600 -0.129 0.000 1.048 393 K CA 0.908 57.069 56.287 -0.209 0.000 0.966 393 K CB -0.195 32.217 32.500 -0.147 0.000 0.754 393 K HN 0.548 nan 8.250 nan 0.000 0.466 394 D N -0.058 120.278 120.400 -0.106 0.000 2.371 394 D HA -0.043 4.597 4.640 0.000 0.000 0.221 394 D C 1.047 177.307 176.300 -0.066 0.000 0.986 394 D CA 1.185 55.142 54.000 -0.071 0.000 0.899 394 D CB 0.348 41.116 40.800 -0.053 0.000 0.902 394 D HN 0.532 nan 8.370 nan 0.000 0.530 395 G N 0.469 109.218 108.800 -0.084 0.000 2.179 395 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 395 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 395 G C 0.463 175.332 174.900 -0.052 0.000 0.977 395 G CA 0.335 45.395 45.100 -0.067 0.000 0.641 395 G HN 0.655 nan 8.290 nan 0.000 0.533 396 A N -0.953 121.837 122.820 -0.050 0.000 2.281 396 A HA 0.874 5.194 4.320 0.000 0.000 0.329 396 A C 0.223 177.794 177.584 -0.022 0.000 1.122 396 A CA 0.009 52.028 52.037 -0.030 0.000 0.850 396 A CB 1.899 20.886 19.000 -0.023 0.000 1.207 396 A HN 1.233 nan 8.150 nan 0.000 0.495 397 V N 1.591 121.503 119.914 -0.004 0.000 2.539 397 V HA 0.555 4.675 4.120 0.000 0.000 0.292 397 V C -0.133 175.980 176.094 0.030 0.000 1.045 397 V CA -0.377 61.933 62.300 0.017 0.000 0.945 397 V CB 1.356 33.190 31.823 0.018 0.000 0.993 397 V HN 0.902 nan 8.190 nan 0.000 0.464 398 M N 5.961 125.597 119.600 0.059 0.000 2.321 398 M HA 0.609 5.090 4.480 0.000 0.000 0.315 398 M C -1.783 174.559 176.300 0.070 0.000 1.052 398 M CA -0.532 54.808 55.300 0.066 0.000 0.936 398 M CB 1.854 34.514 32.600 0.099 0.000 1.639 398 M HN 0.410 nan 8.290 nan 0.000 0.433 399 V N 6.060 126.001 119.914 0.045 0.000 2.417 399 V HA 0.482 4.602 4.120 0.000 0.000 0.291 399 V C -0.271 175.830 176.094 0.013 0.000 1.024 399 V CA -0.453 61.870 62.300 0.039 0.000 0.861 399 V CB 1.710 33.551 31.823 0.030 0.000 0.985 399 V HN 0.942 nan 8.190 nan 0.000 0.436 400 M N 3.358 122.961 119.600 0.004 0.000 2.404 400 M HA 0.521 5.001 4.480 0.000 0.000 0.338 400 M C -0.150 176.069 176.300 -0.134 0.000 1.150 400 M CA -0.048 55.198 55.300 -0.091 0.000 1.016 400 M CB 2.064 34.600 32.600 -0.108 0.000 1.672 400 M HN 0.636 nan 8.290 nan 0.000 0.448 401 S N 1.757 117.300 115.700 -0.262 0.000 2.526 401 S HA 0.663 5.133 4.470 0.000 0.000 0.293 401 S C -1.838 172.513 174.600 -0.415 0.000 1.092 401 S CA -0.509 57.575 58.200 -0.194 0.000 0.980 401 S CB 0.803 63.967 63.200 -0.060 0.000 1.048 401 S HN 0.528 nan 8.310 nan 0.000 0.483 402 Y N 1.951 122.282 120.300 0.051 0.000 2.526 402 Y HA 0.502 5.052 4.550 0.000 0.000 0.328 402 Y C 0.933 176.871 175.900 0.063 0.000 0.995 402 Y CA -0.737 57.393 58.100 0.050 0.000 1.304 402 Y CB 1.767 40.252 38.460 0.040 0.000 1.096 402 Y HN 0.819 nan 8.280 nan 0.000 0.499 403 G N 1.595 110.486 108.800 0.153 0.000 4.543 403 G HA2 -0.005 3.955 3.960 0.000 0.000 0.286 403 G HA3 -0.005 3.955 3.960 0.000 0.000 0.286 403 G C 0.143 175.107 174.900 0.107 0.000 1.112 403 G CA -0.451 44.724 45.100 0.124 0.000 0.870 403 G HN 0.560 nan 8.290 nan 0.000 0.540 404 N N -0.657 118.121 118.700 0.130 0.000 2.234 404 N HA 0.193 4.933 4.740 0.000 0.000 0.227 404 N C -0.185 175.389 175.510 0.106 0.000 1.151 404 N CA -0.375 52.743 53.050 0.113 0.000 0.865 404 N CB 0.959 39.522 38.487 0.127 0.000 1.066 404 N HN 0.033 nan 8.380 nan 0.000 0.515 405 S N -0.519 115.241 115.700 0.100 0.000 2.584 405 S HA 0.225 4.696 4.470 0.000 0.000 0.280 405 S C -0.327 174.306 174.600 0.053 0.000 1.162 405 S CA -0.576 57.672 58.200 0.079 0.000 0.951 405 S CB 0.891 64.153 63.200 0.103 0.000 1.108 405 S HN 0.177 nan 8.310 nan 0.000 0.464 406 E N 1.923 122.140 120.200 0.028 0.000 2.435 406 E HA 0.032 4.382 4.350 0.000 0.000 0.195 406 E C 0.395 176.997 176.600 0.004 0.000 1.029 406 E CA 0.250 56.651 56.400 0.002 0.000 0.865 406 E CB 0.217 29.909 29.700 -0.012 0.000 0.833 406 E HN 0.657 nan 8.360 nan 0.000 0.510 407 E N 1.050 121.261 120.200 0.018 0.000 2.421 407 E HA -0.012 4.338 4.350 0.000 0.000 0.253 407 E C -0.143 176.468 176.600 0.019 0.000 1.277 407 E CA 0.095 56.504 56.400 0.015 0.000 0.968 407 E CB 0.273 29.986 29.700 0.021 0.000 1.040 407 E HN -0.023 nan 8.360 nan 0.000 0.512 408 D N -0.264 120.143 120.400 0.011 0.000 2.344 408 D HA 0.066 4.706 4.640 0.000 0.000 0.242 408 D C -0.362 175.953 176.300 0.025 0.000 1.159 408 D CA 0.524 54.530 54.000 0.009 0.000 0.859 408 D CB 0.156 40.954 40.800 -0.002 0.000 0.925 408 D HN 0.122 nan 8.370 nan 0.000 0.510 409 S N 0.113 115.846 115.700 0.055 0.000 2.603 409 S HA 0.182 4.652 4.470 0.000 0.000 0.274 409 S C -1.303 173.418 174.600 0.202 0.000 1.168 409 S CA -0.984 57.289 58.200 0.121 0.000 0.963 409 S CB 0.831 64.079 63.200 0.081 0.000 1.078 409 S HN -0.186 nan 8.310 nan 0.000 0.477 410 Q N 2.964 122.920 119.800 0.260 0.000 2.314 410 Q HA 0.378 4.718 4.340 0.000 0.000 0.258 410 Q C 0.091 176.353 176.000 0.436 0.000 0.954 410 Q CA 0.082 56.055 55.803 0.283 0.000 0.890 410 Q CB 0.782 29.658 28.738 0.231 0.000 1.210 410 Q HN 0.701 nan 8.270 nan 0.000 0.410 411 E N 1.161 121.555 120.200 0.324 0.000 2.280 411 E HA 0.241 4.591 4.350 0.000 0.000 0.264 411 E C -0.197 176.542 176.600 0.232 0.000 1.064 411 E CA -0.574 55.983 56.400 0.262 0.000 0.900 411 E CB 0.875 30.657 29.700 0.136 0.000 1.123 411 E HN 0.499 nan 8.360 nan 0.000 0.418 412 H N -0.174 118.771 119.070 -0.208 0.000 2.465 412 H HA 0.176 4.732 4.556 0.000 0.000 0.367 412 H C 0.208 175.536 175.328 -0.000 0.000 1.737 412 H CA -0.160 55.711 56.048 -0.296 0.000 1.447 412 H CB 0.762 30.264 29.762 -0.432 0.000 1.620 412 H HN 0.502 nan 8.280 nan 0.000 0.587 413 T N -3.150 111.544 114.554 0.234 0.000 2.816 413 T HA 0.360 4.710 4.350 0.000 0.000 0.299 413 T C 0.724 175.597 174.700 0.289 0.000 1.230 413 T CA -0.520 61.712 62.100 0.219 0.000 1.007 413 T CB 1.430 70.414 68.868 0.193 0.000 1.289 413 T HN 0.636 nan 8.240 nan 0.000 0.508 414 G N 0.087 109.038 108.800 0.252 0.000 3.189 414 G HA2 0.302 4.262 3.960 0.000 0.000 0.225 414 G HA3 0.302 4.262 3.960 0.000 0.000 0.225 414 G C 0.505 175.533 174.900 0.215 0.000 1.159 414 G CA 0.013 45.283 45.100 0.283 0.000 0.763 414 G HN 0.903 nan 8.290 nan 0.000 0.549 415 S N 0.908 116.744 115.700 0.227 0.000 2.552 415 S HA 0.156 4.626 4.470 0.000 0.000 0.289 415 S C 0.980 175.736 174.600 0.260 0.000 1.304 415 S CA -0.447 57.862 58.200 0.181 0.000 1.063 415 S CB 0.259 63.553 63.200 0.158 0.000 0.848 415 S HN 0.621 nan 8.310 nan 0.000 0.499 416 Q N 4.515 124.414 119.800 0.165 0.000 2.432 416 Q HA 0.447 4.787 4.340 0.000 0.000 0.264 416 Q C 0.164 176.325 176.000 0.269 0.000 1.035 416 Q CA -0.265 55.671 55.803 0.221 0.000 0.908 416 Q CB 0.321 29.149 28.738 0.150 0.000 1.280 416 Q HN 0.662 nan 8.270 nan 0.000 0.455 417 L N -1.566 119.846 121.223 0.316 0.000 2.389 417 L HA 0.633 4.973 4.340 0.000 0.000 0.249 417 L C -0.741 176.140 176.870 0.020 0.000 1.083 417 L CA -1.379 53.556 54.840 0.158 0.000 0.876 417 L CB 1.973 44.114 42.059 0.136 0.000 1.489 417 L HN 0.828 nan 8.230 nan 0.000 0.412 418 R N 1.068 121.539 120.500 -0.049 0.000 2.590 418 R HA 0.449 4.789 4.340 0.000 0.000 0.274 418 R C -1.185 174.952 176.300 -0.272 0.000 1.061 418 R CA -0.120 55.911 56.100 -0.115 0.000 1.081 418 R CB 0.639 30.895 30.300 -0.073 0.000 0.984 418 R HN 0.632 nan 8.270 nan 0.000 0.448 419 I N 2.912 123.316 120.570 -0.277 0.000 2.534 419 I HA 0.519 4.689 4.170 0.000 0.000 0.288 419 I C -1.632 174.382 176.117 -0.173 0.000 1.077 419 I CA -0.195 60.889 61.300 -0.360 0.000 1.051 419 I CB 1.949 39.649 38.000 -0.500 0.000 1.234 419 I HN 0.735 nan 8.210 nan 0.000 0.425 420 A N 5.512 128.248 122.820 -0.140 0.000 2.539 420 A HA 1.059 5.379 4.320 0.000 0.000 0.296 420 A C -1.378 176.179 177.584 -0.044 0.000 1.073 420 A CA -0.020 51.977 52.037 -0.066 0.000 0.700 420 A CB 1.671 20.644 19.000 -0.046 0.000 1.296 420 A HN 1.521 nan 8.150 nan 0.000 0.405 421 A N 0.023 122.844 122.820 0.002 0.000 2.602 421 A HA 0.802 5.122 4.320 0.000 0.000 0.290 421 A C -1.795 175.846 177.584 0.094 0.000 1.114 421 A CA -0.396 51.660 52.037 0.032 0.000 0.683 421 A CB 1.073 20.077 19.000 0.006 0.000 1.281 421 A HN 2.064 nan 8.150 nan 0.000 0.416 422 Y N 0.073 120.365 120.300 -0.014 0.000 2.470 422 Y HA 0.618 5.168 4.550 0.000 0.000 0.341 422 Y C 0.191 176.089 175.900 -0.005 0.000 1.021 422 Y CA 0.621 58.717 58.100 -0.006 0.000 1.025 422 Y CB 1.657 40.115 38.460 -0.004 0.000 1.266 422 Y HN 2.351 nan 8.280 nan 0.000 0.448 423 G N 4.264 112.544 108.800 -0.868 0.000 2.362 423 G HA2 -0.031 3.929 3.960 0.000 0.000 0.517 423 G HA3 -0.031 3.929 3.960 0.000 0.000 0.517 423 G C -3.277 171.450 174.900 -0.289 0.000 1.256 423 G CA -1.129 43.614 45.100 -0.595 0.000 1.027 423 G HN 0.529 nan 8.290 nan 0.000 0.491 424 P HA 0.353 nan 4.420 nan 0.000 0.271 424 P C 0.152 177.493 177.300 0.069 0.000 1.220 424 P CA 0.626 63.691 63.100 -0.058 0.000 0.768 424 P CB 0.122 31.848 31.700 0.043 0.000 0.848 425 H N 0.888 119.914 119.070 -0.075 0.000 3.109 425 H HA -0.206 4.350 4.556 0.000 0.000 0.245 425 H C 1.047 176.348 175.328 -0.045 0.000 1.187 425 H CA 0.739 56.758 56.048 -0.048 0.000 1.136 425 H CB -1.650 28.091 29.762 -0.035 0.000 1.243 425 H HN 0.564 nan 8.280 nan 0.000 0.328 426 A N 0.633 123.449 122.820 -0.006 0.000 2.119 426 A HA 0.280 4.600 4.320 0.000 0.000 0.217 426 A C 2.456 180.039 177.584 -0.002 0.000 1.153 426 A CA 1.260 53.290 52.037 -0.013 0.000 0.692 426 A CB -0.286 18.676 19.000 -0.064 0.000 0.799 426 A HN 0.528 nan 8.150 nan 0.000 0.458 427 A N 0.407 123.220 122.820 -0.012 0.000 2.070 427 A HA -0.130 4.190 4.320 0.000 0.000 0.220 427 A C 1.601 179.199 177.584 0.025 0.000 1.159 427 A CA 1.233 53.269 52.037 -0.003 0.000 0.656 427 A CB -0.493 18.494 19.000 -0.021 0.000 0.800 427 A HN 0.546 nan 8.150 nan 0.000 0.453 428 N N -0.175 118.553 118.700 0.046 0.000 2.521 428 N HA -0.008 4.732 4.740 0.000 0.000 0.188 428 N C 1.031 176.585 175.510 0.075 0.000 1.146 428 N CA 0.660 53.752 53.050 0.069 0.000 0.893 428 N CB 0.432 38.977 38.487 0.097 0.000 0.975 428 N HN 0.321 nan 8.380 nan 0.000 0.451 429 V N 0.223 120.170 119.914 0.055 0.000 3.471 429 V HA 0.057 4.177 4.120 0.000 0.000 0.258 429 V C 0.918 177.038 176.094 0.044 0.000 1.192 429 V CA 0.312 62.642 62.300 0.049 0.000 1.116 429 V CB 0.577 32.412 31.823 0.019 0.000 0.792 429 V HN -0.101 nan 8.190 nan 0.000 0.459 430 V N 0.791 120.729 119.914 0.039 0.000 2.924 430 V HA 0.639 4.759 4.120 0.000 0.000 0.305 430 V C 1.050 177.173 176.094 0.048 0.000 1.073 430 V CA 0.687 63.008 62.300 0.036 0.000 1.098 430 V CB 0.199 32.038 31.823 0.026 0.000 1.000 430 V HN 0.626 nan 8.190 nan 0.000 0.484 431 G N 2.427 111.254 108.800 0.045 0.000 2.642 431 G HA2 -0.123 3.837 3.960 0.000 0.000 0.231 431 G HA3 -0.123 3.837 3.960 0.000 0.000 0.231 431 G C -0.851 174.092 174.900 0.071 0.000 1.338 431 G CA 0.058 45.189 45.100 0.052 0.000 0.883 431 G HN 1.173 nan 8.290 nan 0.000 0.570 432 L N 1.368 122.637 121.223 0.077 0.000 2.326 432 L HA 0.805 5.145 4.340 0.000 0.000 0.278 432 L C 1.061 178.000 176.870 0.116 0.000 1.092 432 L CA 1.250 56.151 54.840 0.102 0.000 0.810 432 L CB 1.409 43.520 42.059 0.087 0.000 1.153 432 L HN 1.737 nan 8.230 nan 0.000 0.439 433 T N 0.272 114.922 114.554 0.160 0.000 2.645 433 T HA 0.550 4.900 4.350 0.000 0.000 0.300 433 T C -1.279 173.522 174.700 0.168 0.000 1.210 433 T CA -0.791 61.405 62.100 0.160 0.000 1.034 433 T CB 1.103 70.080 68.868 0.181 0.000 1.537 433 T HN 0.619 nan 8.240 nan 0.000 0.492 434 D N -1.142 119.330 120.400 0.119 0.000 2.433 434 D HA 0.353 4.993 4.640 0.000 0.000 0.236 434 D C 1.103 177.350 176.300 -0.088 0.000 1.026 434 D CA -0.630 53.370 54.000 -0.001 0.000 0.884 434 D CB 2.290 43.087 40.800 -0.005 0.000 1.384 434 D HN 0.670 nan 8.370 nan 0.000 0.477 435 Q N 0.496 120.063 119.800 -0.388 0.000 2.217 435 Q HA -0.210 4.130 4.340 0.000 0.000 0.209 435 Q C 1.482 177.494 176.000 0.021 0.000 0.988 435 Q CA 2.284 57.838 55.803 -0.416 0.000 0.878 435 Q CB -0.004 28.499 28.738 -0.392 0.000 0.909 435 Q HN 0.716 nan 8.270 nan 0.000 0.424 436 T N -2.711 111.859 114.554 0.027 0.000 2.985 436 T HA -0.091 4.260 4.350 0.000 0.000 0.266 436 T C 1.294 176.207 174.700 0.356 0.000 1.076 436 T CA 1.082 63.280 62.100 0.163 0.000 1.135 436 T CB -0.145 68.779 68.868 0.094 0.000 0.890 436 T HN 0.232 nan 8.240 nan 0.000 0.480 437 D N 0.888 121.450 120.400 0.271 0.000 2.218 437 D HA -0.033 4.607 4.640 0.000 0.000 0.204 437 D C 1.939 178.429 176.300 0.318 0.000 0.976 437 D CA 0.613 54.802 54.000 0.313 0.000 0.853 437 D CB -0.086 40.833 40.800 0.198 0.000 0.939 437 D HN 0.274 nan 8.370 nan 0.000 0.481 438 L N 0.588 121.984 121.223 0.288 0.000 2.046 438 L HA -0.156 4.184 4.340 0.000 0.000 0.208 438 L C 2.091 179.077 176.870 0.194 0.000 1.077 438 L CA 1.358 56.347 54.840 0.249 0.000 0.747 438 L CB -0.939 41.303 42.059 0.305 0.000 0.896 438 L HN -0.047 nan 8.230 nan 0.000 0.432 439 F N -0.690 119.324 119.950 0.107 0.000 2.091 439 F HA -0.326 4.201 4.527 0.000 0.000 0.299 439 F C 2.081 177.756 175.800 -0.208 0.000 1.103 439 F CA 1.915 59.866 58.000 -0.082 0.000 1.228 439 F CB -0.615 38.233 39.000 -0.254 0.000 0.984 439 F HN 0.173 nan 8.300 nan 0.000 0.477 440 Y N 0.026 120.349 120.300 0.039 0.000 2.352 440 Y HA -0.135 4.415 4.550 0.000 0.000 0.292 440 Y C 2.638 178.477 175.900 -0.101 0.000 1.136 440 Y CA 1.591 59.665 58.100 -0.043 0.000 1.227 440 Y CB -1.216 37.317 38.460 0.121 0.000 0.991 440 Y HN 0.025 nan 8.280 nan 0.000 0.545 441 T N -0.030 114.561 114.554 0.061 0.000 2.777 441 T HA -0.151 4.199 4.350 0.000 0.000 0.266 441 T C 1.862 176.507 174.700 -0.092 0.000 1.040 441 T CA 1.526 63.641 62.100 0.025 0.000 1.141 441 T CB -0.226 68.687 68.868 0.076 0.000 0.868 441 T HN 0.300 nan 8.240 nan 0.000 0.444 442 M N 0.639 120.152 119.600 -0.145 0.000 2.236 442 M HA 0.048 4.528 4.480 0.000 0.000 0.266 442 M C 2.401 178.533 176.300 -0.280 0.000 1.070 442 M CA 1.207 56.401 55.300 -0.176 0.000 1.137 442 M CB -0.378 32.153 32.600 -0.115 0.000 1.378 442 M HN 0.082 nan 8.290 nan 0.000 0.426 443 K N 1.223 121.361 120.400 -0.436 0.000 2.032 443 K HA -0.155 4.165 4.320 0.000 0.000 0.209 443 K C 1.988 178.434 176.600 -0.256 0.000 1.048 443 K CA 1.744 57.771 56.287 -0.432 0.000 0.927 443 K CB -0.091 32.027 32.500 -0.637 0.000 0.712 443 K HN 0.274 nan 8.250 nan 0.000 0.441 444 A N 0.730 123.422 122.820 -0.214 0.000 1.968 444 A HA 0.018 4.338 4.320 0.000 0.000 0.217 444 A C 2.258 179.614 177.584 -0.381 0.000 1.169 444 A CA 1.508 53.432 52.037 -0.189 0.000 0.638 444 A CB -0.566 18.380 19.000 -0.089 0.000 0.812 444 A HN 0.488 nan 8.150 nan 0.000 0.446 445 A N -0.250 122.246 122.820 -0.541 0.000 1.898 445 A HA 0.009 4.329 4.320 0.000 0.000 0.216 445 A C 2.062 179.419 177.584 -0.378 0.000 1.181 445 A CA 1.375 52.893 52.037 -0.865 0.000 0.620 445 A CB -0.515 18.180 19.000 -0.508 0.000 0.819 445 A HN 0.448 nan 8.150 nan 0.000 0.442 446 L N -1.322 119.761 121.223 -0.233 0.000 2.395 446 L HA 0.087 4.427 4.340 0.000 0.000 0.218 446 L C 1.724 178.532 176.870 -0.103 0.000 1.130 446 L CA 0.653 55.415 54.840 -0.129 0.000 0.826 446 L CB -0.270 41.724 42.059 -0.109 0.000 0.941 446 L HN 0.623 nan 8.230 nan 0.000 0.451 447 G N 0.110 108.833 108.800 -0.128 0.000 2.147 447 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 447 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 447 G C 0.057 174.921 174.900 -0.061 0.000 1.005 447 G CA -0.252 44.802 45.100 -0.076 0.000 0.713 447 G HN 0.089 nan 8.290 nan 0.000 0.515 448 L N -0.030 121.140 121.223 -0.088 0.000 2.479 448 L HA 0.604 4.944 4.340 0.000 0.000 0.270 448 L C 1.262 178.107 176.870 -0.042 0.000 1.236 448 L CA 1.222 56.018 54.840 -0.074 0.000 0.823 448 L CB -0.039 41.947 42.059 -0.123 0.000 1.098 448 L HN 0.639 nan 8.230 nan 0.000 0.500 449 K N 0.000 120.388 120.400 -0.020 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.292 56.287 0.008 0.000 0.838 449 K CB 0.000 32.507 32.500 0.012 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543