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 1kh4_1_A DATA FIRST_RESID 6 DATA SEQUENCE VLENRAAQGN ITAPGGARRL TGDQTAALRN SLSDKPAKNI ILLIGDGMGD DATA SEQUENCE SEITAARNYA EGAGGFFKGI DALPLTGQYT HYALNKKTGK PDYVTDSAAS DATA SEQUENCE ATAWSTGVKT YNGALGVDIH EKDHPTILEM AKAAGLATGN VSTAELQDAT DATA SEQUENCE PAALVAHVTS RKcYGPSATS QKcPGNALEK GGKGSITEQL LNARADVTLG DATA SEQUENCE GGAKTFAETA TAGEWQGKTL REEAEARGYQ LVSDAASLNS VTEANQQKPL DATA SEQUENCE LGLFADGNMP VRWLGPKATY HGNIDKPAVT cTPNPQRNDS VPTLAQMTDK DATA SEQUENCE AIELLSKNEK GFFLQVEGAS IDKQNHAANP cGQIGETVDL DEAVQRALEF DATA SEQUENCE AKKEGNTLVI VTADHAHASQ IVAPDTKAPG LTQALNTKDG AVMVMSYGNS DATA SEQUENCE EEDSQEHTGS QLRIAAYGPH AANVVGLTDQ TDLFYTMKAA LGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.112 176.094 0.030 0.000 1.182 6 V CA 0.000 62.328 62.300 0.046 0.000 1.235 6 V CB 0.000 31.862 31.823 0.065 0.000 1.184 7 L N 3.224 124.465 121.223 0.031 0.000 2.482 7 L HA 0.823 5.163 4.340 0.000 0.000 0.263 7 L C 0.733 177.621 176.870 0.029 0.000 0.957 7 L CA 0.634 55.478 54.840 0.005 0.000 0.836 7 L CB 2.323 44.365 42.059 -0.029 0.000 1.324 7 L HN 1.044 nan 8.230 nan 0.000 0.406 8 E N 1.950 122.161 120.200 0.018 0.000 2.474 8 E HA 0.210 4.560 4.350 0.000 0.000 0.195 8 E C 0.120 176.754 176.600 0.056 0.000 1.039 8 E CA 0.277 56.731 56.400 0.091 0.000 0.881 8 E CB -0.054 29.680 29.700 0.057 0.000 0.970 8 E HN 0.595 nan 8.360 nan 0.000 0.486 9 N N -0.111 118.463 118.700 -0.210 0.000 2.577 9 N HA 0.264 5.004 4.740 0.000 0.000 0.275 9 N C -0.244 174.861 175.510 -0.674 0.000 1.091 9 N CA -0.402 52.292 53.050 -0.593 0.000 0.843 9 N CB 0.825 39.127 38.487 -0.308 0.000 1.295 9 N HN 0.065 nan 8.380 nan 0.000 0.530 10 R N 1.710 121.475 120.500 -1.225 0.000 2.700 10 R HA 0.390 4.730 4.340 0.000 0.000 0.399 10 R C -0.391 175.652 176.300 -0.429 0.000 1.115 10 R CA -0.393 55.363 56.100 -0.573 0.000 1.058 10 R CB 0.886 31.073 30.300 -0.188 0.000 1.389 10 R HN 0.350 nan 8.270 nan 0.000 0.582 11 A N 1.006 123.531 122.820 -0.491 0.000 2.271 11 A HA 0.702 5.022 4.320 0.000 0.000 0.288 11 A C 0.344 177.848 177.584 -0.134 0.000 1.094 11 A CA -0.425 51.496 52.037 -0.192 0.000 0.828 11 A CB 0.540 19.458 19.000 -0.137 0.000 1.091 11 A HN 0.363 nan 8.150 nan 0.000 0.493 12 A N 0.228 123.004 122.820 -0.073 0.000 2.531 12 A HA 0.273 4.593 4.320 0.000 0.000 0.236 12 A C 1.109 178.654 177.584 -0.065 0.000 1.062 12 A CA -0.030 51.971 52.037 -0.059 0.000 0.760 12 A CB 0.081 19.057 19.000 -0.040 0.000 0.995 12 A HN 0.833 nan 8.150 nan 0.000 0.501 13 Q N 1.198 120.963 119.800 -0.058 0.000 2.084 13 Q HA -0.020 4.321 4.340 0.000 0.000 0.202 13 Q C 1.258 177.232 176.000 -0.043 0.000 0.978 13 Q CA 1.946 57.717 55.803 -0.054 0.000 0.844 13 Q CB -0.207 28.503 28.738 -0.046 0.000 0.898 13 Q HN 0.997 nan 8.270 nan 0.000 0.426 14 G N -0.118 108.661 108.800 -0.036 0.000 3.454 14 G HA2 0.017 3.977 3.960 0.000 0.000 0.162 14 G HA3 0.017 3.977 3.960 0.000 0.000 0.162 14 G C -0.968 173.916 174.900 -0.026 0.000 1.223 14 G CA -0.513 44.569 45.100 -0.030 0.000 1.394 14 G HN 0.215 nan 8.290 nan 0.000 0.709 15 N N 1.895 120.581 118.700 -0.022 0.000 2.402 15 N HA 0.145 4.886 4.740 0.000 0.000 0.252 15 N C 1.896 177.394 175.510 -0.020 0.000 1.118 15 N CA -0.131 52.907 53.050 -0.020 0.000 0.945 15 N CB 0.584 39.060 38.487 -0.018 0.000 1.147 15 N HN 0.475 nan 8.380 nan 0.000 0.495 16 I N 1.441 121.999 120.570 -0.020 0.000 2.657 16 I HA -0.163 4.007 4.170 0.000 0.000 0.261 16 I C 1.621 177.729 176.117 -0.016 0.000 1.212 16 I CA 1.177 62.466 61.300 -0.019 0.000 1.453 16 I CB -0.512 37.476 38.000 -0.020 0.000 1.092 16 I HN 0.412 nan 8.210 nan 0.000 0.452 17 T N -1.475 113.070 114.554 -0.015 0.000 3.081 17 T HA 0.532 4.882 4.350 0.000 0.000 0.250 17 T C 0.752 175.445 174.700 -0.012 0.000 1.100 17 T CA 0.138 62.230 62.100 -0.013 0.000 1.038 17 T CB -0.113 68.747 68.868 -0.013 0.000 0.962 17 T HN 0.434 nan 8.240 nan 0.000 0.516 18 A N 2.732 125.544 122.820 -0.013 0.000 2.320 18 A HA 0.733 5.053 4.320 0.000 0.000 0.334 18 A C -2.552 175.024 177.584 -0.013 0.000 1.147 18 A CA -2.290 49.740 52.037 -0.013 0.000 0.820 18 A CB 0.639 19.631 19.000 -0.013 0.000 1.218 18 A HN 0.252 nan 8.150 nan 0.000 0.482 19 P HA 0.124 nan 4.420 nan 0.000 0.262 19 P C 0.917 178.209 177.300 -0.014 0.000 1.182 19 P CA 1.670 64.763 63.100 -0.012 0.000 0.761 19 P CB 0.620 32.314 31.700 -0.010 0.000 0.795 20 G N 2.889 111.681 108.800 -0.014 0.000 2.189 20 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 20 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 20 G C 1.155 176.043 174.900 -0.021 0.000 0.975 20 G CA 0.480 45.570 45.100 -0.017 0.000 0.644 20 G HN 0.761 nan 8.290 nan 0.000 0.537 21 G N 0.269 109.057 108.800 -0.020 0.000 2.421 21 G HA2 0.304 4.264 3.960 0.000 0.000 0.217 21 G HA3 0.304 4.264 3.960 0.000 0.000 0.217 21 G C 1.765 176.650 174.900 -0.026 0.000 1.143 21 G CA 1.955 47.041 45.100 -0.023 0.000 0.784 21 G HN 1.531 nan 8.290 nan 0.000 0.541 22 A N 0.197 123.003 122.820 -0.023 0.000 2.169 22 A HA 0.309 4.629 4.320 0.000 0.000 0.212 22 A C 1.460 179.028 177.584 -0.027 0.000 1.153 22 A CA -0.274 51.749 52.037 -0.023 0.000 0.756 22 A CB -0.068 18.922 19.000 -0.018 0.000 0.813 22 A HN 0.346 nan 8.150 nan 0.000 0.471 23 R N -0.226 120.257 120.500 -0.028 0.000 2.698 23 R HA 0.177 4.517 4.340 0.000 0.000 0.266 23 R C 0.646 176.919 176.300 -0.046 0.000 1.026 23 R CA 0.190 56.271 56.100 -0.032 0.000 1.102 23 R CB 0.328 30.610 30.300 -0.030 0.000 0.978 23 R HN 0.369 nan 8.270 nan 0.000 0.436 24 R N 1.362 121.833 120.500 -0.048 0.000 2.279 24 R HA 0.199 4.539 4.340 0.000 0.000 0.195 24 R C 0.216 176.468 176.300 -0.080 0.000 0.905 24 R CA 0.055 56.110 56.100 -0.074 0.000 1.044 24 R CB 0.337 30.602 30.300 -0.057 0.000 1.056 24 R HN 0.390 nan 8.270 nan 0.000 0.535 25 L N 1.009 122.200 121.223 -0.053 0.000 2.326 25 L HA 0.179 4.519 4.340 0.000 0.000 0.278 25 L C 0.835 177.676 176.870 -0.047 0.000 1.092 25 L CA 0.041 54.853 54.840 -0.046 0.000 0.810 25 L CB 1.795 43.837 42.059 -0.028 0.000 1.153 25 L HN 0.003 nan 8.230 nan 0.000 0.439 26 T N 1.069 115.593 114.554 -0.049 0.000 3.037 26 T HA 0.250 4.600 4.350 0.000 0.000 0.251 26 T C 0.522 175.203 174.700 -0.031 0.000 1.079 26 T CA 0.450 62.523 62.100 -0.044 0.000 1.067 26 T CB 0.578 69.415 68.868 -0.051 0.000 0.948 26 T HN 0.841 nan 8.240 nan 0.000 0.496 27 G N 0.435 109.220 108.800 -0.026 0.000 2.561 27 G HA2 0.437 4.397 3.960 0.000 0.000 0.310 27 G HA3 0.437 4.397 3.960 0.000 0.000 0.310 27 G C -2.092 172.800 174.900 -0.014 0.000 1.292 27 G CA -0.806 44.283 45.100 -0.019 0.000 0.811 27 G HN 0.081 nan 8.290 nan 0.000 0.482 28 D N -0.433 119.961 120.400 -0.010 0.000 2.348 28 D HA 0.311 4.951 4.640 0.000 0.000 0.253 28 D C 1.422 177.719 176.300 -0.005 0.000 1.161 28 D CA 0.071 54.067 54.000 -0.007 0.000 0.876 28 D CB 1.134 41.931 40.800 -0.005 0.000 1.160 28 D HN 0.335 nan 8.370 nan 0.000 0.459 29 Q N 1.727 121.526 119.800 -0.002 0.000 2.245 29 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 29 Q C 1.646 177.648 176.000 0.003 0.000 0.955 29 Q CA 0.782 56.586 55.803 0.001 0.000 0.870 29 Q CB 0.177 28.918 28.738 0.005 0.000 0.945 29 Q HN 0.639 nan 8.270 nan 0.000 0.461 30 T N 1.333 115.888 114.554 0.002 0.000 2.567 30 T HA -0.342 4.008 4.350 0.000 0.000 0.261 30 T C 1.832 176.532 174.700 0.001 0.000 1.123 30 T CA 2.057 64.158 62.100 0.001 0.000 1.166 30 T CB -0.458 68.410 68.868 -0.000 0.000 0.860 30 T HN 0.492 nan 8.240 nan 0.000 0.436 31 A N 0.991 123.811 122.820 -0.000 0.000 1.930 31 A HA 0.304 4.624 4.320 0.000 0.000 0.217 31 A C 2.625 180.210 177.584 0.002 0.000 1.175 31 A CA 1.776 53.812 52.037 -0.001 0.000 0.627 31 A CB -0.978 18.020 19.000 -0.002 0.000 0.815 31 A HN 0.577 nan 8.150 nan 0.000 0.443 32 A N -0.662 122.160 122.820 0.004 0.000 1.930 32 A HA 0.027 4.347 4.320 0.000 0.000 0.217 32 A C 2.066 179.659 177.584 0.015 0.000 1.175 32 A CA 1.404 53.447 52.037 0.010 0.000 0.627 32 A CB -0.390 18.616 19.000 0.010 0.000 0.815 32 A HN 0.436 nan 8.150 nan 0.000 0.443 33 L N -0.613 120.617 121.223 0.012 0.000 2.240 33 L HA 0.003 4.343 4.340 0.000 0.000 0.211 33 L C 2.339 179.211 176.870 0.003 0.000 1.106 33 L CA 1.292 56.140 54.840 0.013 0.000 0.793 33 L CB -0.719 41.347 42.059 0.012 0.000 0.927 33 L HN 0.413 nan 8.230 nan 0.000 0.446 34 R N -0.381 120.118 120.500 -0.001 0.000 2.148 34 R HA -0.056 4.284 4.340 0.000 0.000 0.223 34 R C 1.377 177.669 176.300 -0.014 0.000 1.088 34 R CA 0.759 56.854 56.100 -0.008 0.000 0.985 34 R CB -0.067 30.228 30.300 -0.007 0.000 0.880 34 R HN 0.526 nan 8.270 nan 0.000 0.451 35 N N 0.127 118.822 118.700 -0.008 0.000 2.398 35 N HA 0.014 4.754 4.740 0.000 0.000 0.188 35 N C 0.367 175.868 175.510 -0.015 0.000 1.122 35 N CA 0.320 53.364 53.050 -0.011 0.000 0.866 35 N CB 0.535 39.020 38.487 -0.002 0.000 0.970 35 N HN 0.076 nan 8.380 nan 0.000 0.462 36 S N 0.166 115.857 115.700 -0.016 0.000 2.512 36 S HA 0.224 4.694 4.470 0.000 0.000 0.216 36 S C 0.712 175.271 174.600 -0.069 0.000 1.006 36 S CA -0.225 57.957 58.200 -0.030 0.000 0.915 36 S CB 0.622 63.827 63.200 0.008 0.000 0.824 36 S HN 0.192 nan 8.310 nan 0.000 0.497 37 L N 2.769 123.958 121.223 -0.057 0.000 2.385 37 L HA 0.390 4.730 4.340 0.000 0.000 0.285 37 L C 0.145 176.958 176.870 -0.095 0.000 1.125 37 L CA -0.186 54.611 54.840 -0.072 0.000 0.890 37 L CB 0.468 42.498 42.059 -0.049 0.000 1.251 37 L HN 0.064 nan 8.230 nan 0.000 0.445 38 S N 1.469 117.086 115.700 -0.139 0.000 2.502 38 S HA 0.347 4.817 4.470 0.000 0.000 0.304 38 S C 0.082 174.519 174.600 -0.272 0.000 1.097 38 S CA -0.814 57.286 58.200 -0.167 0.000 1.045 38 S CB 1.208 64.312 63.200 -0.161 0.000 1.019 38 S HN 0.673 nan 8.310 nan 0.000 0.481 39 D N 2.643 122.875 120.400 -0.280 0.000 2.462 39 D HA 0.141 4.781 4.640 0.000 0.000 0.221 39 D C 0.145 176.207 176.300 -0.398 0.000 1.173 39 D CA -0.371 53.350 54.000 -0.465 0.000 0.831 39 D CB -0.142 40.511 40.800 -0.244 0.000 1.001 39 D HN 0.488 nan 8.370 nan 0.000 0.499 40 K N 0.866 121.123 120.400 -0.239 0.000 2.168 40 K HA 0.397 4.717 4.320 0.000 0.000 0.258 40 K C -2.372 174.245 176.600 0.028 0.000 1.010 40 K CA -1.589 54.652 56.287 -0.077 0.000 0.929 40 K CB -0.422 32.044 32.500 -0.057 0.000 0.998 40 K HN -0.152 nan 8.250 nan 0.000 0.479 41 P HA 0.009 nan 4.420 nan 0.000 0.269 41 P C -0.915 176.454 177.300 0.115 0.000 1.215 41 P CA -0.251 62.967 63.100 0.196 0.000 0.780 41 P CB 0.860 32.611 31.700 0.085 0.000 0.898 42 A N 2.353 125.238 122.820 0.109 0.000 2.306 42 A HA 0.295 4.615 4.320 0.000 0.000 0.314 42 A C 1.270 178.850 177.584 -0.006 0.000 1.164 42 A CA -0.626 51.434 52.037 0.037 0.000 0.822 42 A CB 0.626 19.647 19.000 0.034 0.000 1.130 42 A HN 0.629 nan 8.150 nan 0.000 0.496 43 K N 1.094 121.482 120.400 -0.020 0.000 2.211 43 K HA 0.037 4.357 4.320 0.000 0.000 0.201 43 K C -0.073 176.481 176.600 -0.076 0.000 1.052 43 K CA 0.728 57.003 56.287 -0.021 0.000 0.973 43 K CB 0.021 32.526 32.500 0.008 0.000 0.766 43 K HN 0.800 nan 8.250 nan 0.000 0.466 44 N N 0.064 118.672 118.700 -0.154 0.000 2.405 44 N HA 0.394 5.134 4.740 0.000 0.000 0.285 44 N C -1.114 174.225 175.510 -0.285 0.000 1.262 44 N CA -0.539 52.270 53.050 -0.401 0.000 0.773 44 N CB 2.103 40.115 38.487 -0.792 0.000 1.490 44 N HN -0.039 nan 8.380 nan 0.000 0.486 45 I N 1.360 121.724 120.570 -0.344 0.000 2.607 45 I HA 0.416 4.586 4.170 0.000 0.000 0.290 45 I C -0.991 174.981 176.117 -0.242 0.000 1.129 45 I CA -0.509 60.698 61.300 -0.156 0.000 1.042 45 I CB 2.339 40.369 38.000 0.050 0.000 1.242 45 I HN 0.283 nan 8.210 nan 0.000 0.421 46 I N 6.615 127.095 120.570 -0.150 0.000 2.418 46 I HA 0.361 4.531 4.170 0.000 0.000 0.287 46 I C -1.053 174.983 176.117 -0.135 0.000 1.008 46 I CA -0.734 60.481 61.300 -0.141 0.000 1.104 46 I CB 2.210 40.197 38.000 -0.021 0.000 1.264 46 I HN 0.281 nan 8.210 nan 0.000 0.438 47 L N 8.074 129.177 121.223 -0.200 0.000 2.316 47 L HA 0.522 4.862 4.340 0.000 0.000 0.280 47 L C -1.227 175.538 176.870 -0.175 0.000 1.006 47 L CA -0.267 54.471 54.840 -0.171 0.000 0.836 47 L CB 0.943 42.915 42.059 -0.144 0.000 1.221 47 L HN 0.379 nan 8.230 nan 0.000 0.418 48 L N 6.325 127.447 121.223 -0.167 0.000 2.295 48 L HA 0.515 4.855 4.340 0.000 0.000 0.285 48 L C -0.369 176.381 176.870 -0.200 0.000 1.035 48 L CA -0.419 54.328 54.840 -0.156 0.000 0.806 48 L CB 1.600 43.577 42.059 -0.136 0.000 1.214 48 L HN 0.507 nan 8.230 nan 0.000 0.426 49 I N 2.319 122.783 120.570 -0.177 0.000 2.406 49 I HA 0.385 4.555 4.170 0.000 0.000 0.290 49 I C 0.634 176.668 176.117 -0.138 0.000 0.999 49 I CA -0.353 60.827 61.300 -0.200 0.000 1.124 49 I CB 1.870 39.772 38.000 -0.163 0.000 1.289 49 I HN 0.590 nan 8.210 nan 0.000 0.441 50 G N 4.679 113.385 108.800 -0.158 0.000 2.428 50 G HA2 0.145 4.105 3.960 0.000 0.000 0.320 50 G HA3 0.145 4.105 3.960 0.000 0.000 0.320 50 G C -0.230 174.590 174.900 -0.134 0.000 1.098 50 G CA -0.332 44.683 45.100 -0.141 0.000 0.984 50 G HN 0.621 nan 8.290 nan 0.000 0.444 51 D N 2.295 122.643 120.400 -0.087 0.000 2.412 51 D HA 0.259 4.899 4.640 0.000 0.000 0.257 51 D C 1.433 177.636 176.300 -0.161 0.000 1.217 51 D CA 1.470 55.415 54.000 -0.091 0.000 0.897 51 D CB 0.688 41.505 40.800 0.028 0.000 1.132 51 D HN 0.796 nan 8.370 nan 0.000 0.493 52 G N 4.249 112.779 108.800 -0.449 0.000 2.160 52 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 52 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 52 G C 0.536 175.342 174.900 -0.156 0.000 1.008 52 G CA 0.398 45.258 45.100 -0.399 0.000 0.724 52 G HN 0.580 nan 8.290 nan 0.000 0.514 53 M N 1.813 121.305 119.600 -0.180 0.000 2.852 53 M HA 0.501 4.982 4.480 0.000 0.000 0.321 53 M C 0.972 177.219 176.300 -0.089 0.000 1.337 53 M CA 0.251 55.483 55.300 -0.114 0.000 1.406 53 M CB -0.337 32.185 32.600 -0.130 0.000 1.152 53 M HN 0.249 nan 8.290 nan 0.000 0.508 54 G N 2.118 110.893 108.800 -0.041 0.000 2.563 54 G HA2 0.127 4.087 3.960 0.000 0.000 0.283 54 G HA3 0.127 4.087 3.960 0.000 0.000 0.283 54 G C -0.082 174.823 174.900 0.008 0.000 1.309 54 G CA -0.402 44.697 45.100 -0.001 0.000 1.022 54 G HN 0.733 nan 8.290 nan 0.000 0.501 55 D N -0.931 119.487 120.400 0.029 0.000 2.182 55 D HA -0.136 4.504 4.640 0.000 0.000 0.201 55 D C 2.531 178.851 176.300 0.034 0.000 0.986 55 D CA 1.651 55.670 54.000 0.032 0.000 0.847 55 D CB 0.159 40.984 40.800 0.041 0.000 0.942 55 D HN 0.278 nan 8.370 nan 0.000 0.467 56 S N 0.037 115.756 115.700 0.032 0.000 2.368 56 S HA -0.206 4.264 4.470 0.000 0.000 0.225 56 S C 1.763 176.373 174.600 0.017 0.000 1.030 56 S CA 1.149 59.362 58.200 0.022 0.000 0.999 56 S CB -0.104 63.104 63.200 0.014 0.000 0.844 56 S HN 0.072 nan 8.310 nan 0.000 0.459 57 E N 0.962 121.168 120.200 0.011 0.000 2.150 57 E HA 0.064 4.414 4.350 0.000 0.000 0.193 57 E C 1.877 178.498 176.600 0.036 0.000 0.985 57 E CA 0.992 57.395 56.400 0.004 0.000 0.814 57 E CB -0.258 29.429 29.700 -0.021 0.000 0.752 57 E HN 0.604 nan 8.360 nan 0.000 0.466 58 I N 0.320 120.919 120.570 0.050 0.000 2.286 58 I HA -0.235 3.935 4.170 0.000 0.000 0.245 58 I C 1.906 178.131 176.117 0.180 0.000 1.104 58 I CA 1.203 62.575 61.300 0.119 0.000 1.397 58 I CB -0.305 37.749 38.000 0.090 0.000 1.072 58 I HN 0.124 nan 8.210 nan 0.000 0.417 59 T N 0.863 115.478 114.554 0.103 0.000 2.737 59 T HA -0.128 4.222 4.350 0.000 0.000 0.265 59 T C 2.095 176.845 174.700 0.082 0.000 1.038 59 T CA 1.409 63.556 62.100 0.078 0.000 1.144 59 T CB -0.376 68.521 68.868 0.049 0.000 0.866 59 T HN 0.443 nan 8.240 nan 0.000 0.434 60 A N 1.446 124.315 122.820 0.082 0.000 1.940 60 A HA 0.124 4.444 4.320 0.000 0.000 0.219 60 A C 2.582 180.263 177.584 0.163 0.000 1.176 60 A CA 1.868 53.962 52.037 0.096 0.000 0.631 60 A CB -0.989 18.046 19.000 0.057 0.000 0.814 60 A HN 0.523 nan 8.150 nan 0.000 0.446 61 A N -0.859 122.076 122.820 0.191 0.000 1.970 61 A HA -0.028 4.292 4.320 0.000 0.000 0.216 61 A C 2.225 180.001 177.584 0.321 0.000 1.170 61 A CA 1.322 53.537 52.037 0.297 0.000 0.645 61 A CB -0.387 18.789 19.000 0.292 0.000 0.816 61 A HN 0.525 nan 8.150 nan 0.000 0.447 62 R N -0.132 120.444 120.500 0.127 0.000 2.073 62 R HA -0.102 4.238 4.340 0.000 0.000 0.229 62 R C 1.513 177.736 176.300 -0.129 0.000 1.120 62 R CA 1.407 57.321 56.100 -0.310 0.000 0.967 62 R CB -0.260 29.852 30.300 -0.314 0.000 0.862 62 R HN 0.470 nan 8.270 nan 0.000 0.436 63 N N 0.074 118.774 118.700 0.000 0.000 2.166 63 N HA -0.210 4.530 4.740 0.000 0.000 0.186 63 N C 1.468 176.997 175.510 0.031 0.000 1.019 63 N CA 1.224 54.281 53.050 0.012 0.000 0.856 63 N CB -0.498 38.014 38.487 0.043 0.000 0.993 63 N HN 0.300 nan 8.380 nan 0.000 0.426 64 Y N 1.194 121.521 120.300 0.045 0.000 2.130 64 Y HA -0.005 4.545 4.550 0.000 0.000 0.287 64 Y C 2.324 178.282 175.900 0.096 0.000 1.124 64 Y CA 1.877 60.031 58.100 0.089 0.000 1.118 64 Y CB -0.467 38.094 38.460 0.169 0.000 0.994 64 Y HN 0.050 nan 8.280 nan 0.000 0.497 65 A N -0.386 122.631 122.820 0.328 0.000 1.930 65 A HA -0.046 4.274 4.320 0.000 0.000 0.215 65 A C 1.857 179.466 177.584 0.041 0.000 1.176 65 A CA 1.726 53.934 52.037 0.285 0.000 0.632 65 A CB -0.263 19.021 19.000 0.472 0.000 0.819 65 A HN 0.518 nan 8.150 nan 0.000 0.445 66 E N -1.453 118.694 120.200 -0.090 0.000 2.465 66 E HA 0.331 4.681 4.350 0.000 0.000 0.209 66 E C 0.720 177.255 176.600 -0.108 0.000 0.951 66 E CA 0.706 57.023 56.400 -0.138 0.000 0.997 66 E CB 0.564 30.085 29.700 -0.298 0.000 1.025 66 E HN 0.724 nan 8.360 nan 0.000 0.500 67 G N 1.002 109.740 108.800 -0.103 0.000 2.675 67 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 67 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 67 G C 0.784 175.643 174.900 -0.069 0.000 1.215 67 G CA -0.121 44.931 45.100 -0.079 0.000 0.777 67 G HN 0.187 nan 8.290 nan 0.000 0.638 68 A N 0.426 123.219 122.820 -0.046 0.000 1.903 68 A HA 0.177 4.497 4.320 0.000 0.000 0.219 68 A C 2.675 180.241 177.584 -0.030 0.000 1.191 68 A CA 2.832 54.850 52.037 -0.032 0.000 0.638 68 A CB -0.669 18.319 19.000 -0.020 0.000 0.823 68 A HN 2.435 nan 8.150 nan 0.000 0.451 69 G N -1.114 107.667 108.800 -0.030 0.000 3.141 69 G HA2 0.410 4.370 3.960 0.000 0.000 0.218 69 G HA3 0.410 4.370 3.960 0.000 0.000 0.218 69 G C 0.751 175.640 174.900 -0.017 0.000 1.170 69 G CA 0.653 45.739 45.100 -0.023 0.000 0.769 69 G HN 0.761 nan 8.290 nan 0.000 0.546 70 G N -0.159 108.624 108.800 -0.029 0.000 2.525 70 G HA2 0.460 4.420 3.960 0.000 0.000 0.276 70 G HA3 0.460 4.420 3.960 0.000 0.000 0.276 70 G C -0.795 174.150 174.900 0.074 0.000 1.388 70 G CA -0.548 44.545 45.100 -0.011 0.000 1.050 70 G HN 0.637 nan 8.290 nan 0.000 0.520 71 F N -1.643 118.200 119.950 -0.178 0.000 2.651 71 F HA 0.490 5.017 4.527 0.000 0.000 0.327 71 F C -1.783 173.952 175.800 -0.108 0.000 1.133 71 F CA -1.454 56.462 58.000 -0.139 0.000 1.076 71 F CB 0.831 39.797 39.000 -0.056 0.000 1.315 71 F HN 0.297 nan 8.300 nan 0.000 0.499 72 F N 6.195 125.891 119.950 -0.424 0.000 2.519 72 F HA 0.232 4.759 4.527 0.000 0.000 0.375 72 F C 1.706 176.939 175.800 -0.945 0.000 1.084 72 F CA -0.020 57.692 58.000 -0.481 0.000 1.147 72 F CB 0.920 39.756 39.000 -0.274 0.000 1.088 72 F HN 0.677 nan 8.300 nan 0.000 0.555 73 K N 2.278 122.360 120.400 -0.529 0.000 2.360 73 K HA -0.111 4.209 4.320 0.000 0.000 0.201 73 K C 1.603 178.026 176.600 -0.295 0.000 1.046 73 K CA 1.274 57.258 56.287 -0.505 0.000 0.940 73 K CB -0.091 32.338 32.500 -0.120 0.000 0.748 73 K HN 0.855 nan 8.250 nan 0.000 0.465 74 G N 0.736 109.409 108.800 -0.211 0.000 2.764 74 G HA2 -0.002 3.958 3.960 0.000 0.000 0.218 74 G HA3 -0.002 3.958 3.960 0.000 0.000 0.218 74 G C 1.461 176.266 174.900 -0.158 0.000 1.304 74 G CA -0.073 44.931 45.100 -0.161 0.000 0.847 74 G HN 0.140 nan 8.290 nan 0.000 0.610 75 I N 1.541 122.004 120.570 -0.178 0.000 2.194 75 I HA -0.161 4.009 4.170 0.000 0.000 0.246 75 I C 1.670 177.754 176.117 -0.055 0.000 1.093 75 I CA 1.361 62.572 61.300 -0.149 0.000 1.355 75 I CB -0.058 37.788 38.000 -0.257 0.000 1.046 75 I HN 0.089 nan 8.210 nan 0.000 0.413 76 D N 0.584 120.964 120.400 -0.033 0.000 2.349 76 D HA 0.084 4.724 4.640 0.000 0.000 0.215 76 D C 1.831 178.180 176.300 0.082 0.000 1.016 76 D CA 0.605 54.624 54.000 0.032 0.000 0.870 76 D CB 0.329 41.177 40.800 0.079 0.000 0.917 76 D HN 0.306 nan 8.370 nan 0.000 0.524 77 A N 0.176 122.995 122.820 -0.002 0.000 2.251 77 A HA 0.115 4.435 4.320 0.000 0.000 0.209 77 A C 0.789 178.407 177.584 0.056 0.000 1.187 77 A CA -0.095 51.999 52.037 0.095 0.000 0.823 77 A CB -0.217 18.805 19.000 0.037 0.000 0.846 77 A HN 0.087 nan 8.150 nan 0.000 0.486 78 L N 1.317 122.565 121.223 0.042 0.000 2.315 78 L HA 0.214 4.554 4.340 0.000 0.000 0.283 78 L C -0.867 176.058 176.870 0.092 0.000 1.089 78 L CA -1.274 53.610 54.840 0.073 0.000 0.833 78 L CB 0.464 42.558 42.059 0.058 0.000 1.170 78 L HN 0.134 nan 8.230 nan 0.000 0.442 79 P HA -0.151 nan 4.420 nan 0.000 0.216 79 P C 0.198 177.540 177.300 0.070 0.000 1.153 79 P CA 1.152 64.314 63.100 0.103 0.000 0.858 79 P CB 0.318 32.099 31.700 0.135 0.000 0.789 80 L N 1.049 122.309 121.223 0.062 0.000 2.272 80 L HA 0.338 4.678 4.340 0.000 0.000 0.289 80 L C 0.785 177.666 176.870 0.019 0.000 1.032 80 L CA 0.039 54.899 54.840 0.032 0.000 0.810 80 L CB 0.571 42.640 42.059 0.017 0.000 1.205 80 L HN 0.066 nan 8.230 nan 0.000 0.422 81 T N -0.324 114.239 114.554 0.015 0.000 2.906 81 T HA 0.957 5.307 4.350 0.000 0.000 0.295 81 T C -0.064 174.638 174.700 0.004 0.000 1.075 81 T CA -0.627 61.474 62.100 0.002 0.000 1.005 81 T CB 2.821 71.695 68.868 0.009 0.000 1.136 81 T HN 0.771 nan 8.240 nan 0.000 0.498 82 G N 0.175 108.970 108.800 -0.008 0.000 2.606 82 G HA2 0.592 4.552 3.960 0.000 0.000 0.300 82 G HA3 0.592 4.552 3.960 0.000 0.000 0.300 82 G C -2.201 172.705 174.900 0.010 0.000 1.360 82 G CA -0.940 44.168 45.100 0.013 0.000 0.783 82 G HN 0.755 nan 8.290 nan 0.000 0.484 83 Q N -0.620 119.214 119.800 0.057 0.000 2.375 83 Q HA 0.642 4.982 4.340 0.000 0.000 0.271 83 Q C -1.335 174.794 176.000 0.215 0.000 1.074 83 Q CA -0.815 55.048 55.803 0.101 0.000 0.808 83 Q CB 2.619 31.422 28.738 0.109 0.000 1.327 83 Q HN 0.725 nan 8.270 nan 0.000 0.441 84 Y N -1.570 118.796 120.300 0.110 0.000 2.512 84 Y HA 0.792 5.342 4.550 0.000 0.000 0.348 84 Y C -0.657 175.348 175.900 0.175 0.000 0.990 84 Y CA -1.953 56.226 58.100 0.131 0.000 1.033 84 Y CB 0.514 39.047 38.460 0.121 0.000 1.259 84 Y HN 0.593 nan 8.280 nan 0.000 0.461 85 T N 0.321 114.975 114.554 0.167 0.000 2.889 85 T HA 0.461 4.811 4.350 0.000 0.000 0.291 85 T C -0.529 174.043 174.700 -0.212 0.000 0.995 85 T CA -0.137 61.964 62.100 0.002 0.000 1.092 85 T CB 0.383 69.337 68.868 0.144 0.000 0.954 85 T HN 0.980 nan 8.240 nan 0.000 0.506 86 H N -0.435 118.580 119.070 -0.092 0.000 2.767 86 H HA 0.325 4.881 4.556 0.000 0.000 0.235 86 H C -0.545 174.706 175.328 -0.128 0.000 1.256 86 H CA -1.223 54.696 56.048 -0.215 0.000 0.957 86 H CB -1.295 28.390 29.762 -0.129 0.000 2.117 86 H HN 0.719 nan 8.280 nan 0.000 0.602 87 Y N 0.333 120.572 120.300 -0.101 0.000 2.480 87 Y HA 0.607 5.157 4.550 0.000 0.000 0.338 87 Y C 0.442 176.320 175.900 -0.037 0.000 1.220 87 Y CA -0.825 57.247 58.100 -0.047 0.000 1.430 87 Y CB 0.434 38.855 38.460 -0.064 0.000 1.311 87 Y HN 0.350 nan 8.280 nan 0.000 0.575 88 A N 4.239 127.093 122.820 0.057 0.000 2.450 88 A HA 0.806 5.126 4.320 0.000 0.000 0.281 88 A C -0.765 176.843 177.584 0.040 0.000 1.372 88 A CA -1.047 50.984 52.037 -0.009 0.000 0.886 88 A CB 0.469 19.468 19.000 -0.001 0.000 1.462 88 A HN 0.836 nan 8.150 nan 0.000 0.514 89 L N 0.185 121.417 121.223 0.015 0.000 2.354 89 L HA 0.377 4.717 4.340 0.000 0.000 0.264 89 L C 0.052 176.937 176.870 0.024 0.000 1.008 89 L CA -0.670 54.182 54.840 0.019 0.000 0.819 89 L CB 1.820 43.892 42.059 0.021 0.000 1.339 89 L HN 0.858 nan 8.230 nan 0.000 0.420 90 N N 1.933 120.626 118.700 -0.011 0.000 2.422 90 N HA 0.041 4.781 4.740 0.000 0.000 0.264 90 N C 0.592 176.093 175.510 -0.014 0.000 1.063 90 N CA -0.198 52.844 53.050 -0.013 0.000 0.959 90 N CB 1.315 39.780 38.487 -0.037 0.000 1.087 90 N HN 0.655 nan 8.380 nan 0.000 0.483 91 K N 3.595 123.978 120.400 -0.029 0.000 2.044 91 K HA -0.217 4.104 4.320 0.000 0.000 0.210 91 K C 1.069 177.603 176.600 -0.110 0.000 1.049 91 K CA 1.676 57.886 56.287 -0.129 0.000 0.927 91 K CB 0.206 32.474 32.500 -0.388 0.000 0.713 91 K HN 0.453 nan 8.250 nan 0.000 0.443 92 K N -0.072 120.276 120.400 -0.087 0.000 1.964 92 K HA -0.115 4.205 4.320 0.000 0.000 0.218 92 K C 2.266 178.846 176.600 -0.033 0.000 1.043 92 K CA 2.316 58.568 56.287 -0.059 0.000 0.966 92 K CB -1.057 31.414 32.500 -0.048 0.000 0.739 92 K HN 0.399 nan 8.250 nan 0.000 0.443 93 T N -2.452 112.086 114.554 -0.027 0.000 2.962 93 T HA 0.041 4.391 4.350 0.000 0.000 0.270 93 T C 1.548 176.240 174.700 -0.012 0.000 1.088 93 T CA 0.978 63.069 62.100 -0.016 0.000 1.127 93 T CB -0.540 68.318 68.868 -0.017 0.000 0.883 93 T HN 0.460 nan 8.240 nan 0.000 0.493 94 G N 1.588 110.376 108.800 -0.020 0.000 2.153 94 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 94 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 94 G C 0.019 174.908 174.900 -0.018 0.000 0.994 94 G CA 0.240 45.330 45.100 -0.016 0.000 0.698 94 G HN 0.654 nan 8.290 nan 0.000 0.521 95 K N 0.258 120.637 120.400 -0.035 0.000 2.087 95 K HA 0.449 4.769 4.320 0.000 0.000 0.255 95 K C -2.469 174.062 176.600 -0.114 0.000 0.988 95 K CA -1.994 54.257 56.287 -0.061 0.000 0.915 95 K CB 0.850 33.316 32.500 -0.057 0.000 1.043 95 K HN 0.003 nan 8.250 nan 0.000 0.457 96 P HA -0.009 nan 4.420 nan 0.000 0.268 96 P C -0.791 176.179 177.300 -0.549 0.000 1.205 96 P CA 0.180 63.082 63.100 -0.330 0.000 0.771 96 P CB 0.416 31.780 31.700 -0.559 0.000 0.858 97 D N 1.463 121.648 120.400 -0.358 0.000 2.440 97 D HA 0.158 4.798 4.640 0.000 0.000 0.239 97 D C 0.162 176.333 176.300 -0.215 0.000 1.084 97 D CA -0.513 53.313 54.000 -0.290 0.000 0.843 97 D CB 0.401 41.152 40.800 -0.082 0.000 1.097 97 D HN 0.239 nan 8.370 nan 0.000 0.531 98 Y N 1.669 122.014 120.300 0.075 0.000 2.403 98 Y HA 0.019 4.569 4.550 0.000 0.000 0.291 98 Y C 0.918 176.882 175.900 0.106 0.000 1.143 98 Y CA 0.373 58.521 58.100 0.081 0.000 1.257 98 Y CB 0.078 38.557 38.460 0.032 0.000 0.984 98 Y HN 0.155 nan 8.280 nan 0.000 0.550 99 V N 0.317 120.357 119.914 0.210 0.000 2.349 99 V HA 0.214 4.334 4.120 0.000 0.000 0.284 99 V C 0.166 176.340 176.094 0.132 0.000 1.014 99 V CA -0.985 61.428 62.300 0.188 0.000 0.826 99 V CB 1.274 33.186 31.823 0.148 0.000 1.009 99 V HN 0.046 nan 8.190 nan 0.000 0.431 100 T N 3.288 117.952 114.554 0.184 0.000 2.882 100 T HA 0.319 4.669 4.350 0.000 0.000 0.287 100 T C -0.351 174.410 174.700 0.101 0.000 1.014 100 T CA -0.411 61.766 62.100 0.127 0.000 1.049 100 T CB 1.014 69.979 68.868 0.162 0.000 1.001 100 T HN 0.922 nan 8.240 nan 0.000 0.525 101 D N 1.174 121.602 120.400 0.047 0.000 2.326 101 D HA 0.253 4.893 4.640 0.000 0.000 0.248 101 D C 1.178 177.542 176.300 0.107 0.000 1.001 101 D CA -0.508 53.521 54.000 0.048 0.000 0.961 101 D CB 1.406 42.183 40.800 -0.039 0.000 1.183 101 D HN 0.451 nan 8.370 nan 0.000 0.502 102 S N 0.793 116.604 115.700 0.184 0.000 2.387 102 S HA -0.196 4.274 4.470 0.000 0.000 0.230 102 S C 1.998 176.591 174.600 -0.012 0.000 1.035 102 S CA 1.817 60.114 58.200 0.161 0.000 1.014 102 S CB -0.684 62.635 63.200 0.198 0.000 0.836 102 S HN 0.609 nan 8.310 nan 0.000 0.466 103 A N 1.058 123.849 122.820 -0.048 0.000 1.877 103 A HA 0.187 4.507 4.320 0.000 0.000 0.216 103 A C 2.421 179.871 177.584 -0.224 0.000 1.186 103 A CA 1.880 53.833 52.037 -0.140 0.000 0.620 103 A CB -1.268 17.660 19.000 -0.120 0.000 0.822 103 A HN 0.782 nan 8.150 nan 0.000 0.443 104 A N -0.137 122.570 122.820 -0.189 0.000 2.067 104 A HA 0.075 4.395 4.320 0.000 0.000 0.217 104 A C 2.383 179.835 177.584 -0.221 0.000 1.156 104 A CA 1.782 53.685 52.037 -0.222 0.000 0.683 104 A CB -0.598 18.299 19.000 -0.172 0.000 0.808 104 A HN 0.793 nan 8.150 nan 0.000 0.455 105 S N 0.103 115.697 115.700 -0.176 0.000 2.388 105 S HA 0.175 4.645 4.470 0.000 0.000 0.223 105 S C 2.154 176.429 174.600 -0.541 0.000 1.034 105 S CA 0.896 59.001 58.200 -0.157 0.000 0.963 105 S CB -0.658 62.588 63.200 0.078 0.000 0.827 105 S HN 0.731 nan 8.310 nan 0.000 0.481 106 A N 2.062 124.368 122.820 -0.857 0.000 1.902 106 A HA -0.053 4.267 4.320 0.000 0.000 0.217 106 A C 2.391 179.279 177.584 -1.160 0.000 1.181 106 A CA 2.156 53.198 52.037 -1.658 0.000 0.623 106 A CB -1.763 16.721 19.000 -0.859 0.000 0.818 106 A HN 0.527 nan 8.150 nan 0.000 0.443 107 T N 0.254 114.426 114.554 -0.636 0.000 2.759 107 T HA -0.058 4.292 4.350 0.000 0.000 0.269 107 T C 2.142 176.595 174.700 -0.412 0.000 1.042 107 T CA 1.560 63.386 62.100 -0.457 0.000 1.140 107 T CB -0.402 68.254 68.868 -0.353 0.000 0.864 107 T HN 0.614 nan 8.240 nan 0.000 0.455 108 A N 1.266 123.860 122.820 -0.377 0.000 1.873 108 A HA -0.069 4.251 4.320 0.000 0.000 0.215 108 A C 2.140 179.676 177.584 -0.080 0.000 1.186 108 A CA 1.711 53.611 52.037 -0.228 0.000 0.616 108 A CB -0.978 17.919 19.000 -0.170 0.000 0.823 108 A HN 0.853 nan 8.150 nan 0.000 0.442 109 W N 1.086 122.385 121.300 -0.001 0.000 2.476 109 W HA 0.023 4.683 4.660 0.000 0.000 0.281 109 W C 1.898 178.527 176.519 0.183 0.000 1.230 109 W CA 1.326 58.737 57.345 0.109 0.000 1.287 109 W CB -1.029 28.515 29.460 0.141 0.000 1.108 109 W HN 0.306 nan 8.180 nan 0.000 0.567 110 S N -1.049 114.659 115.700 0.013 0.000 2.446 110 S HA 0.002 4.472 4.470 0.000 0.000 0.225 110 S C 1.506 176.112 174.600 0.010 0.000 1.016 110 S CA 1.307 59.590 58.200 0.138 0.000 0.943 110 S CB -0.670 62.496 63.200 -0.057 0.000 0.786 110 S HN 0.243 nan 8.310 nan 0.000 0.508 111 T N 0.318 114.642 114.554 -0.383 0.000 3.046 111 T HA 0.478 4.828 4.350 0.000 0.000 0.242 111 T C 1.398 175.171 174.700 -1.545 0.000 1.018 111 T CA 0.709 62.335 62.100 -0.788 0.000 1.131 111 T CB -0.085 68.522 68.868 -0.435 0.000 0.904 111 T HN 0.774 nan 8.240 nan 0.000 0.459 112 G N 1.122 109.371 108.800 -0.918 0.000 2.144 112 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 112 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 112 G C 0.013 174.763 174.900 -0.250 0.000 0.988 112 G CA 0.115 44.858 45.100 -0.594 0.000 0.659 112 G HN 0.692 nan 8.290 nan 0.000 0.522 113 V N 0.677 120.393 119.914 -0.331 0.000 2.709 113 V HA 0.696 4.816 4.120 0.000 0.000 0.308 113 V C 0.029 175.992 176.094 -0.218 0.000 1.062 113 V CA -1.235 60.908 62.300 -0.261 0.000 0.901 113 V CB 1.646 33.221 31.823 -0.414 0.000 1.003 113 V HN 0.196 nan 8.190 nan 0.000 0.425 114 K N 2.895 123.197 120.400 -0.165 0.000 2.219 114 K HA 0.467 4.787 4.320 0.000 0.000 0.258 114 K C -0.075 176.439 176.600 -0.143 0.000 1.008 114 K CA 0.054 56.243 56.287 -0.163 0.000 0.928 114 K CB 1.388 33.809 32.500 -0.133 0.000 0.983 114 K HN 0.884 nan 8.250 nan 0.000 0.484 115 T N -0.057 114.411 114.554 -0.143 0.000 2.739 115 T HA 0.399 4.749 4.350 0.000 0.000 0.303 115 T C -1.300 173.342 174.700 -0.097 0.000 1.389 115 T CA -0.833 61.190 62.100 -0.129 0.000 1.001 115 T CB 0.359 69.076 68.868 -0.251 0.000 1.436 115 T HN 0.411 nan 8.240 nan 0.000 0.500 116 Y N 1.200 121.451 120.300 -0.081 0.000 2.299 116 Y HA 0.622 5.172 4.550 0.000 0.000 0.335 116 Y C 0.502 176.366 175.900 -0.060 0.000 1.287 116 Y CA -1.200 56.861 58.100 -0.065 0.000 1.424 116 Y CB -0.055 38.371 38.460 -0.057 0.000 1.326 116 Y HN 0.401 nan 8.280 nan 0.000 0.567 117 N N 0.991 119.723 118.700 0.052 0.000 2.468 117 N HA 0.325 5.065 4.740 0.000 0.000 0.265 117 N C 0.942 176.440 175.510 -0.020 0.000 1.199 117 N CA 1.061 54.096 53.050 -0.025 0.000 0.928 117 N CB 0.924 39.417 38.487 0.011 0.000 1.059 117 N HN 1.068 nan 8.380 nan 0.000 0.467 118 G N 0.339 109.065 108.800 -0.124 0.000 2.278 118 G HA2 -0.181 3.779 3.960 0.000 0.000 0.210 118 G HA3 -0.181 3.779 3.960 0.000 0.000 0.210 118 G C 0.127 174.908 174.900 -0.198 0.000 1.000 118 G CA -0.004 45.046 45.100 -0.083 0.000 0.635 118 G HN 0.857 nan 8.290 nan 0.000 0.495 119 A N 0.787 123.288 122.820 -0.531 0.000 2.362 119 A HA 0.730 5.050 4.320 0.000 0.000 0.276 119 A C 0.103 177.470 177.584 -0.361 0.000 1.153 119 A CA 0.101 51.770 52.037 -0.614 0.000 0.813 119 A CB 0.348 18.567 19.000 -1.303 0.000 1.081 119 A HN 0.785 nan 8.150 nan 0.000 0.507 120 L N 2.901 123.981 121.223 -0.237 0.000 2.295 120 L HA 0.531 4.871 4.340 0.000 0.000 0.281 120 L C 1.189 177.912 176.870 -0.246 0.000 1.018 120 L CA 0.334 55.038 54.840 -0.226 0.000 0.841 120 L CB 1.352 43.310 42.059 -0.169 0.000 1.218 120 L HN 1.180 nan 8.230 nan 0.000 0.424 121 G N 2.908 111.533 108.800 -0.291 0.000 2.148 121 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 121 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 121 G C -0.092 174.779 174.900 -0.049 0.000 0.981 121 G CA 0.216 45.122 45.100 -0.324 0.000 0.670 121 G HN 0.639 nan 8.290 nan 0.000 0.528 122 V N -2.137 117.754 119.914 -0.039 0.000 3.007 122 V HA 0.828 4.948 4.120 0.000 0.000 0.311 122 V C 0.064 176.196 176.094 0.063 0.000 1.120 122 V CA -0.708 61.640 62.300 0.081 0.000 0.980 122 V CB 2.027 33.898 31.823 0.080 0.000 1.033 122 V HN 0.399 nan 8.190 nan 0.000 0.429 123 D N 2.282 122.793 120.400 0.186 0.000 2.433 123 D HA 0.197 4.837 4.640 0.000 0.000 0.255 123 D C 1.405 177.761 176.300 0.093 0.000 1.226 123 D CA -0.188 53.869 54.000 0.094 0.000 1.015 123 D CB 0.626 41.520 40.800 0.156 0.000 1.091 123 D HN 0.836 nan 8.370 nan 0.000 0.527 124 I N -2.877 117.680 120.570 -0.022 0.000 2.657 124 I HA -0.216 3.954 4.170 0.000 0.000 0.261 124 I C 1.000 177.089 176.117 -0.048 0.000 1.212 124 I CA 1.068 62.383 61.300 0.025 0.000 1.453 124 I CB -0.593 37.340 38.000 -0.112 0.000 1.092 124 I HN 0.243 nan 8.210 nan 0.000 0.452 125 H N 1.690 120.825 119.070 0.109 0.000 2.548 125 H HA 0.186 4.742 4.556 0.000 0.000 0.265 125 H C 0.410 175.776 175.328 0.062 0.000 0.969 125 H CA 0.550 56.633 56.048 0.059 0.000 1.155 125 H CB -0.080 29.712 29.762 0.051 0.000 1.394 125 H HN 0.558 nan 8.280 nan 0.000 0.570 126 E N -0.098 120.221 120.200 0.198 0.000 3.181 126 E HA -0.178 4.172 4.350 0.000 0.000 0.293 126 E C 0.277 176.938 176.600 0.102 0.000 0.936 126 E CA 0.337 56.834 56.400 0.163 0.000 0.975 126 E CB -1.078 28.698 29.700 0.126 0.000 1.496 126 E HN 0.353 nan 8.360 nan 0.000 0.429 127 K N 1.798 122.256 120.400 0.097 0.000 2.205 127 K HA 0.180 4.500 4.320 0.000 0.000 0.279 127 K C -0.495 176.033 176.600 -0.119 0.000 1.027 127 K CA -0.475 55.795 56.287 -0.029 0.000 0.932 127 K CB 0.695 33.175 32.500 -0.034 0.000 1.032 127 K HN -0.126 nan 8.250 nan 0.000 0.466 128 D N 2.741 123.046 120.400 -0.158 0.000 2.345 128 D HA 0.178 4.818 4.640 0.000 0.000 0.247 128 D C -0.376 175.748 176.300 -0.292 0.000 1.108 128 D CA 0.374 54.319 54.000 -0.091 0.000 0.894 128 D CB 0.541 41.237 40.800 -0.172 0.000 1.203 128 D HN 0.385 nan 8.370 nan 0.000 0.430 129 H N 0.639 119.777 119.070 0.114 0.000 2.806 129 H HA 0.330 4.886 4.556 0.000 0.000 0.367 129 H C -2.373 173.032 175.328 0.128 0.000 1.136 129 H CA -1.539 54.529 56.048 0.034 0.000 1.178 129 H CB 2.185 31.919 29.762 -0.048 0.000 1.718 129 H HN 0.261 nan 8.280 nan 0.000 0.540 130 P HA 0.015 nan 4.420 nan 0.000 0.274 130 P C 0.168 177.537 177.300 0.114 0.000 1.231 130 P CA -0.225 62.978 63.100 0.172 0.000 0.790 130 P CB 1.083 32.839 31.700 0.092 0.000 0.951 131 T N -1.238 113.387 114.554 0.118 0.000 2.912 131 T HA 0.238 4.588 4.350 0.000 0.000 0.280 131 T C 1.240 175.989 174.700 0.082 0.000 0.989 131 T CA -0.673 61.459 62.100 0.053 0.000 0.995 131 T CB 0.550 69.417 68.868 -0.001 0.000 1.077 131 T HN 0.230 nan 8.240 nan 0.000 0.531 132 I N 0.732 121.341 120.570 0.064 0.000 2.493 132 I HA 0.041 4.211 4.170 0.000 0.000 0.254 132 I C 2.016 177.907 176.117 -0.376 0.000 1.160 132 I CA 1.016 62.215 61.300 -0.169 0.000 1.445 132 I CB -0.368 37.420 38.000 -0.352 0.000 1.086 132 I HN 0.754 nan 8.210 nan 0.000 0.433 133 L N 0.027 121.099 121.223 -0.251 0.000 2.072 133 L HA -0.152 4.188 4.340 0.000 0.000 0.205 133 L C 2.299 179.157 176.870 -0.019 0.000 1.079 133 L CA 1.474 56.243 54.840 -0.117 0.000 0.752 133 L CB -0.408 41.707 42.059 0.094 0.000 0.906 133 L HN 0.232 nan 8.230 nan 0.000 0.436 134 E N -0.438 119.769 120.200 0.011 0.000 2.150 134 E HA -0.234 4.116 4.350 0.000 0.000 0.193 134 E C 2.146 178.755 176.600 0.015 0.000 0.985 134 E CA 1.522 57.945 56.400 0.039 0.000 0.814 134 E CB -0.123 29.620 29.700 0.071 0.000 0.752 134 E HN 0.586 nan 8.360 nan 0.000 0.466 135 M N 0.295 119.887 119.600 -0.013 0.000 2.193 135 M HA -0.036 4.444 4.480 0.000 0.000 0.265 135 M C 2.537 178.813 176.300 -0.040 0.000 1.071 135 M CA 1.148 56.434 55.300 -0.024 0.000 1.140 135 M CB -0.139 32.439 32.600 -0.037 0.000 1.369 135 M HN 0.108 nan 8.290 nan 0.000 0.423 136 A N 0.874 123.649 122.820 -0.075 0.000 1.877 136 A HA -0.217 4.103 4.320 0.000 0.000 0.216 136 A C 2.137 179.735 177.584 0.024 0.000 1.186 136 A CA 2.121 54.138 52.037 -0.033 0.000 0.620 136 A CB -0.708 18.275 19.000 -0.028 0.000 0.822 136 A HN 0.448 nan 8.150 nan 0.000 0.443 137 K N -0.271 120.150 120.400 0.035 0.000 2.063 137 K HA -0.127 4.193 4.320 0.000 0.000 0.208 137 K C 2.036 178.656 176.600 0.034 0.000 1.048 137 K CA 1.481 57.797 56.287 0.049 0.000 0.928 137 K CB -0.352 32.181 32.500 0.055 0.000 0.713 137 K HN 0.362 nan 8.250 nan 0.000 0.442 138 A N 0.567 123.401 122.820 0.024 0.000 1.969 138 A HA 0.015 4.335 4.320 0.000 0.000 0.218 138 A C 2.181 179.776 177.584 0.017 0.000 1.169 138 A CA 1.512 53.561 52.037 0.019 0.000 0.635 138 A CB -0.552 18.457 19.000 0.016 0.000 0.810 138 A HN 0.471 nan 8.150 nan 0.000 0.445 139 A N -2.023 120.805 122.820 0.014 0.000 2.206 139 A HA 0.393 4.713 4.320 0.000 0.000 0.211 139 A C 1.828 179.426 177.584 0.023 0.000 1.158 139 A CA 1.374 53.419 52.037 0.013 0.000 0.761 139 A CB -0.682 18.320 19.000 0.002 0.000 0.801 139 A HN 1.785 nan 8.150 nan 0.000 0.473 140 G N -2.232 106.587 108.800 0.031 0.000 2.195 140 G HA2 -0.149 3.811 3.960 0.000 0.000 0.224 140 G HA3 -0.149 3.811 3.960 0.000 0.000 0.224 140 G C -0.053 174.880 174.900 0.056 0.000 0.990 140 G CA 0.042 45.164 45.100 0.038 0.000 0.639 140 G HN 0.317 nan 8.290 nan 0.000 0.514 141 L N 1.655 122.918 121.223 0.067 0.000 2.452 141 L HA 0.674 5.014 4.340 0.000 0.000 0.267 141 L C 1.214 178.161 176.870 0.129 0.000 1.188 141 L CA 0.654 55.557 54.840 0.105 0.000 0.821 141 L CB 0.709 42.835 42.059 0.111 0.000 1.102 141 L HN 0.523 nan 8.230 nan 0.000 0.470 142 A N 1.148 124.069 122.820 0.167 0.000 2.322 142 A HA 0.654 4.975 4.320 0.000 0.000 0.269 142 A C 0.038 177.751 177.584 0.214 0.000 1.094 142 A CA -0.096 52.030 52.037 0.148 0.000 0.807 142 A CB 0.132 19.198 19.000 0.112 0.000 1.047 142 A HN 0.759 nan 8.150 nan 0.000 0.487 143 T N -0.973 113.683 114.554 0.170 0.000 2.893 143 T HA 0.757 5.107 4.350 0.000 0.000 0.293 143 T C -0.181 174.606 174.700 0.146 0.000 1.027 143 T CA -0.056 62.181 62.100 0.230 0.000 0.988 143 T CB 1.836 70.852 68.868 0.246 0.000 1.043 143 T HN 1.454 nan 8.240 nan 0.000 0.461 144 G N 0.755 109.637 108.800 0.136 0.000 2.612 144 G HA2 0.623 4.583 3.960 0.000 0.000 0.298 144 G HA3 0.623 4.583 3.960 0.000 0.000 0.298 144 G C -1.563 173.364 174.900 0.045 0.000 1.336 144 G CA -0.896 44.231 45.100 0.046 0.000 0.953 144 G HN 0.933 nan 8.290 nan 0.000 0.482 145 N N 0.202 118.929 118.700 0.045 0.000 2.621 145 N HA 0.350 5.090 4.740 0.000 0.000 0.271 145 N C -1.459 174.076 175.510 0.040 0.000 1.181 145 N CA -0.378 52.707 53.050 0.058 0.000 0.805 145 N CB 2.218 40.766 38.487 0.102 0.000 1.351 145 N HN 0.535 nan 8.380 nan 0.000 0.539 146 V N 1.580 121.505 119.914 0.018 0.000 2.715 146 V HA 0.916 5.036 4.120 0.000 0.000 0.310 146 V C -0.762 175.346 176.094 0.023 0.000 1.054 146 V CA -0.092 62.222 62.300 0.023 0.000 0.928 146 V CB 1.758 33.581 31.823 0.000 0.000 1.007 146 V HN 0.597 nan 8.190 nan 0.000 0.437 147 S N 2.392 118.114 115.700 0.036 0.000 2.578 147 S HA 0.470 4.940 4.470 0.000 0.000 0.272 147 S C 0.253 174.877 174.600 0.039 0.000 1.145 147 S CA 0.155 58.374 58.200 0.032 0.000 0.835 147 S CB 1.696 64.924 63.200 0.047 0.000 1.104 147 S HN 1.617 nan 8.310 nan 0.000 0.458 148 T N 0.315 114.883 114.554 0.024 0.000 3.122 148 T HA 0.634 4.984 4.350 0.000 0.000 0.250 148 T C 0.672 175.399 174.700 0.045 0.000 1.067 148 T CA 0.375 62.491 62.100 0.027 0.000 0.966 148 T CB 0.049 68.912 68.868 -0.008 0.000 1.002 148 T HN 0.919 nan 8.240 nan 0.000 0.542 149 A N 1.930 124.781 122.820 0.052 0.000 2.263 149 A HA 0.630 4.950 4.320 0.000 0.000 0.318 149 A C 0.163 177.782 177.584 0.059 0.000 1.111 149 A CA -1.065 51.008 52.037 0.061 0.000 0.901 149 A CB 0.621 19.662 19.000 0.068 0.000 1.280 149 A HN 0.584 nan 8.150 nan 0.000 0.503 150 E N 0.290 120.526 120.200 0.061 0.000 2.384 150 E HA 0.079 4.429 4.350 0.000 0.000 0.266 150 E C -0.123 176.471 176.600 -0.011 0.000 1.012 150 E CA -0.694 55.731 56.400 0.041 0.000 0.901 150 E CB 0.326 30.066 29.700 0.067 0.000 0.967 150 E HN 0.380 nan 8.360 nan 0.000 0.435 151 L N 2.250 123.471 121.223 -0.003 0.000 2.261 151 L HA -0.197 4.143 4.340 0.000 0.000 0.216 151 L C 1.894 178.691 176.870 -0.121 0.000 1.114 151 L CA 1.718 56.547 54.840 -0.019 0.000 0.777 151 L CB -1.236 40.848 42.059 0.042 0.000 0.910 151 L HN 0.640 nan 8.230 nan 0.000 0.440 152 Q N -1.249 118.380 119.800 -0.285 0.000 2.444 152 Q HA 0.008 4.348 4.340 0.000 0.000 0.206 152 Q C 0.572 176.228 176.000 -0.574 0.000 0.948 152 Q CA -0.054 55.392 55.803 -0.595 0.000 0.946 152 Q CB 0.052 28.077 28.738 -1.189 0.000 1.027 152 Q HN 0.304 nan 8.270 nan 0.000 0.513 153 D N -0.488 119.758 120.400 -0.257 0.000 2.368 153 D HA 0.087 4.727 4.640 0.000 0.000 0.240 153 D C 0.865 177.144 176.300 -0.035 0.000 1.169 153 D CA 0.392 54.364 54.000 -0.047 0.000 0.906 153 D CB 1.040 41.865 40.800 0.042 0.000 1.187 153 D HN 0.145 nan 8.370 nan 0.000 0.435 154 A N 2.286 125.118 122.820 0.020 0.000 1.917 154 A HA -0.212 4.108 4.320 0.000 0.000 0.219 154 A C 2.108 179.671 177.584 -0.034 0.000 1.182 154 A CA 2.399 54.426 52.037 -0.017 0.000 0.633 154 A CB -0.813 18.185 19.000 -0.003 0.000 0.819 154 A HN 0.710 nan 8.150 nan 0.000 0.448 155 T N 0.375 114.947 114.554 0.029 0.000 2.652 155 T HA -0.086 4.264 4.350 0.000 0.000 0.267 155 T C -0.067 174.682 174.700 0.081 0.000 1.039 155 T CA 1.883 64.032 62.100 0.081 0.000 1.153 155 T CB -1.290 67.686 68.868 0.180 0.000 0.863 155 T HN 0.434 nan 8.240 nan 0.000 0.428 156 P HA 0.143 nan 4.420 nan 0.000 0.217 156 P C 1.630 178.938 177.300 0.014 0.000 1.154 156 P CA 1.091 64.226 63.100 0.058 0.000 0.841 156 P CB -0.263 31.458 31.700 0.036 0.000 0.788 157 A N 0.613 123.409 122.820 -0.039 0.000 1.917 157 A HA -0.200 4.120 4.320 0.000 0.000 0.219 157 A C 2.315 179.837 177.584 -0.104 0.000 1.182 157 A CA 2.284 54.273 52.037 -0.080 0.000 0.633 157 A CB -1.766 17.164 19.000 -0.117 0.000 0.819 157 A HN 0.188 nan 8.150 nan 0.000 0.448 158 A N -0.720 122.021 122.820 -0.131 0.000 2.139 158 A HA -0.048 4.272 4.320 0.000 0.000 0.221 158 A C 2.018 179.493 177.584 -0.182 0.000 1.159 158 A CA 1.489 53.401 52.037 -0.209 0.000 0.662 158 A CB -0.523 18.303 19.000 -0.290 0.000 0.796 158 A HN 0.518 nan 8.150 nan 0.000 0.463 159 L N -0.973 120.209 121.223 -0.068 0.000 2.375 159 L HA -0.015 4.325 4.340 0.000 0.000 0.215 159 L C 1.788 178.660 176.870 0.004 0.000 1.108 159 L CA 1.105 55.950 54.840 0.008 0.000 0.830 159 L CB 0.213 42.356 42.059 0.139 0.000 0.959 159 L HN 0.441 nan 8.230 nan 0.000 0.457 160 V N -5.183 114.719 119.914 -0.020 0.000 3.398 160 V HA 0.579 4.699 4.120 0.000 0.000 0.298 160 V C 0.284 176.379 176.094 0.002 0.000 1.496 160 V CA -0.126 62.187 62.300 0.022 0.000 1.044 160 V CB 0.266 32.117 31.823 0.047 0.000 0.880 160 V HN 0.077 nan 8.190 nan 0.000 0.443 161 A N 0.039 122.785 122.820 -0.124 0.000 2.414 161 A HA 0.880 5.200 4.320 0.000 0.000 0.306 161 A C -1.369 176.023 177.584 -0.320 0.000 1.054 161 A CA -0.520 51.456 52.037 -0.102 0.000 0.724 161 A CB 1.086 20.040 19.000 -0.078 0.000 1.267 161 A HN 0.592 nan 8.150 nan 0.000 0.418 162 H N 0.402 119.452 119.070 -0.033 0.000 2.736 162 H HA 0.572 5.128 4.556 0.000 0.000 0.271 162 H C -0.752 174.561 175.328 -0.024 0.000 1.184 162 H CA -0.248 55.779 56.048 -0.034 0.000 1.378 162 H CB 1.249 30.993 29.762 -0.030 0.000 1.428 162 H HN 0.373 nan 8.280 nan 0.000 0.500 163 V N 1.701 121.625 119.914 0.018 0.000 2.876 163 V HA 0.168 4.288 4.120 0.000 0.000 0.312 163 V C 1.098 177.202 176.094 0.017 0.000 1.085 163 V CA -0.529 61.784 62.300 0.022 0.000 0.945 163 V CB 2.424 34.249 31.823 0.004 0.000 1.017 163 V HN 0.912 nan 8.190 nan 0.000 0.428 164 T N -1.236 113.354 114.554 0.060 0.000 3.088 164 T HA 0.109 4.459 4.350 0.000 0.000 0.259 164 T C 0.640 175.418 174.700 0.131 0.000 1.122 164 T CA 0.629 62.804 62.100 0.126 0.000 1.095 164 T CB 0.173 69.131 68.868 0.149 0.000 0.930 164 T HN 0.543 nan 8.240 nan 0.000 0.508 165 S N 0.832 116.572 115.700 0.066 0.000 2.619 165 S HA 0.367 4.837 4.470 0.000 0.000 0.280 165 S C 0.832 175.455 174.600 0.037 0.000 1.150 165 S CA -1.066 57.168 58.200 0.056 0.000 0.978 165 S CB 1.314 64.549 63.200 0.057 0.000 1.041 165 S HN 0.467 nan 8.310 nan 0.000 0.485 166 R N 3.361 123.878 120.500 0.028 0.000 2.341 166 R HA 0.040 4.380 4.340 0.000 0.000 0.213 166 R C 1.060 177.458 176.300 0.162 0.000 1.082 166 R CA 0.924 57.066 56.100 0.070 0.000 1.017 166 R CB -0.329 30.001 30.300 0.050 0.000 0.860 166 R HN 0.474 nan 8.270 nan 0.000 0.473 167 K N 0.515 120.958 120.400 0.071 0.000 2.296 167 K HA 0.053 4.373 4.320 0.000 0.000 0.200 167 K C 0.377 177.001 176.600 0.040 0.000 1.048 167 K CA 0.548 56.826 56.287 -0.016 0.000 0.966 167 K CB 0.214 32.678 32.500 -0.059 0.000 0.754 167 K HN 0.155 nan 8.250 nan 0.000 0.466 168 c N 2.655 121.319 118.600 0.106 0.000 3.424 168 c HA 0.098 4.668 4.570 0.000 0.000 0.577 168 c C 1.358 175.553 174.090 0.176 0.000 1.086 168 c CA -0.815 55.575 56.329 0.100 0.000 1.153 168 c CB -2.372 40.172 42.510 0.056 0.000 1.411 168 c HN 0.321 nan 8.230 nan 0.000 0.636 169 Y N 1.819 122.088 120.300 -0.052 0.000 2.070 169 Y HA 0.085 4.635 4.550 0.000 0.000 0.279 169 Y C 1.945 177.781 175.900 -0.106 0.000 1.134 169 Y CA 1.677 59.733 58.100 -0.073 0.000 1.113 169 Y CB -0.903 37.518 38.460 -0.064 0.000 0.981 169 Y HN 0.506 nan 8.280 nan 0.000 0.487 170 G N -2.448 106.407 108.800 0.092 0.000 3.108 170 G HA2 0.369 4.329 3.960 0.000 0.000 0.268 170 G HA3 0.369 4.329 3.960 0.000 0.000 0.268 170 G C -2.068 172.825 174.900 -0.011 0.000 1.361 170 G CA -1.116 43.972 45.100 -0.020 0.000 1.047 170 G HN -0.133 nan 8.290 nan 0.000 0.540 171 P HA -0.155 nan 4.420 nan 0.000 0.216 171 P C 2.278 179.576 177.300 -0.004 0.000 1.153 171 P CA 2.582 65.675 63.100 -0.011 0.000 0.858 171 P CB 0.114 31.807 31.700 -0.011 0.000 0.789 172 S N -0.894 114.803 115.700 -0.006 0.000 2.402 172 S HA -0.041 4.429 4.470 0.000 0.000 0.229 172 S C 2.071 176.665 174.600 -0.009 0.000 1.021 172 S CA 1.090 59.286 58.200 -0.007 0.000 0.974 172 S CB -1.318 61.877 63.200 -0.009 0.000 0.800 172 S HN 0.119 nan 8.310 nan 0.000 0.484 173 A N 1.491 124.306 122.820 -0.008 0.000 2.021 173 A HA 0.139 4.459 4.320 0.000 0.000 0.216 173 A C 2.286 179.869 177.584 -0.002 0.000 1.163 173 A CA 1.359 53.388 52.037 -0.015 0.000 0.676 173 A CB -1.138 17.845 19.000 -0.028 0.000 0.818 173 A HN 0.521 nan 8.150 nan 0.000 0.453 174 T N 0.127 114.686 114.554 0.008 0.000 2.857 174 T HA -0.086 4.264 4.350 0.000 0.000 0.266 174 T C 2.223 176.927 174.700 0.007 0.000 1.048 174 T CA 1.562 63.670 62.100 0.012 0.000 1.139 174 T CB -0.248 68.629 68.868 0.014 0.000 0.874 174 T HN 0.449 nan 8.240 nan 0.000 0.455 175 S N 2.070 117.772 115.700 0.003 0.000 2.359 175 S HA -0.222 4.248 4.470 0.000 0.000 0.224 175 S C 2.311 176.910 174.600 -0.001 0.000 1.035 175 S CA 1.695 59.896 58.200 0.001 0.000 1.018 175 S CB -0.373 62.826 63.200 -0.001 0.000 0.876 175 S HN 0.803 nan 8.310 nan 0.000 0.448 176 Q N 0.467 120.265 119.800 -0.004 0.000 2.250 176 Q HA 0.159 4.499 4.340 0.000 0.000 0.200 176 Q C 1.611 177.608 176.000 -0.006 0.000 0.941 176 Q CA 0.774 56.573 55.803 -0.007 0.000 0.872 176 Q CB -0.166 28.565 28.738 -0.012 0.000 0.965 176 Q HN 0.319 nan 8.270 nan 0.000 0.480 177 K N -0.424 119.973 120.400 -0.004 0.000 2.308 177 K HA 0.207 4.527 4.320 0.000 0.000 0.197 177 K C -0.032 176.574 176.600 0.011 0.000 1.049 177 K CA 0.322 56.609 56.287 -0.001 0.000 0.991 177 K CB 0.941 33.437 32.500 -0.007 0.000 0.836 177 K HN 0.094 nan 8.250 nan 0.000 0.500 178 c N 2.133 120.742 118.600 0.014 0.000 3.465 178 c HA 0.227 4.797 4.570 0.000 0.000 0.193 178 c C -1.765 172.335 174.090 0.016 0.000 1.515 178 c CA -1.209 55.133 56.329 0.022 0.000 1.340 178 c CB 0.649 43.177 42.510 0.030 0.000 1.928 178 c HN 0.263 nan 8.230 nan 0.000 0.510 179 P HA -0.058 nan 4.420 nan 0.000 0.225 179 P C 1.342 178.647 177.300 0.008 0.000 1.148 179 P CA 1.436 64.540 63.100 0.007 0.000 0.779 179 P CB 0.278 31.979 31.700 0.003 0.000 0.780 180 G N -0.417 108.390 108.800 0.012 0.000 2.712 180 G HA2 -0.089 3.871 3.960 0.000 0.000 0.212 180 G HA3 -0.089 3.871 3.960 0.000 0.000 0.212 180 G C 1.223 176.132 174.900 0.015 0.000 1.142 180 G CA 0.129 45.236 45.100 0.012 0.000 0.789 180 G HN 0.321 nan 8.290 nan 0.000 0.535 181 N N -0.174 118.538 118.700 0.019 0.000 2.294 181 N HA 0.296 5.036 4.740 0.000 0.000 0.186 181 N C 1.046 176.567 175.510 0.018 0.000 1.107 181 N CA 0.013 53.076 53.050 0.022 0.000 0.884 181 N CB 0.563 39.068 38.487 0.030 0.000 1.030 181 N HN 0.223 nan 8.380 nan 0.000 0.482 182 A N 0.961 123.790 122.820 0.014 0.000 2.584 182 A HA -0.057 4.263 4.320 0.000 0.000 0.239 182 A C 1.295 178.886 177.584 0.012 0.000 1.043 182 A CA -0.061 51.983 52.037 0.012 0.000 0.756 182 A CB 0.035 19.040 19.000 0.008 0.000 0.963 182 A HN 0.269 nan 8.150 nan 0.000 0.511 183 L N 2.484 123.716 121.223 0.016 0.000 2.013 183 L HA -0.198 4.142 4.340 0.000 0.000 0.212 183 L C 2.282 179.160 176.870 0.013 0.000 1.073 183 L CA 2.737 57.589 54.840 0.020 0.000 0.753 183 L CB -0.785 41.292 42.059 0.031 0.000 0.890 183 L HN 0.869 nan 8.230 nan 0.000 0.432 184 E N -0.419 119.787 120.200 0.010 0.000 2.171 184 E HA -0.211 4.139 4.350 0.000 0.000 0.197 184 E C 1.235 177.837 176.600 0.002 0.000 0.997 184 E CA 1.287 57.690 56.400 0.005 0.000 0.810 184 E CB -0.320 29.382 29.700 0.004 0.000 0.738 184 E HN 0.337 nan 8.360 nan 0.000 0.467 185 K N -0.238 120.164 120.400 0.003 0.000 2.520 185 K HA 0.245 4.565 4.320 0.000 0.000 0.205 185 K C 0.837 177.437 176.600 0.000 0.000 1.035 185 K CA 0.565 56.852 56.287 0.001 0.000 1.188 185 K CB 0.409 32.910 32.500 0.002 0.000 0.894 185 K HN 0.277 nan 8.250 nan 0.000 0.497 186 G N 0.888 109.689 108.800 0.001 0.000 2.147 186 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 186 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 186 G C 0.417 175.318 174.900 0.002 0.000 1.005 186 G CA 0.064 45.164 45.100 -0.000 0.000 0.713 186 G HN 0.562 nan 8.290 nan 0.000 0.515 187 G N -0.941 107.863 108.800 0.007 0.000 2.451 187 G HA2 0.560 4.520 3.960 0.000 0.000 0.303 187 G HA3 0.560 4.520 3.960 0.000 0.000 0.303 187 G C 0.838 175.747 174.900 0.015 0.000 1.166 187 G CA -0.051 45.054 45.100 0.010 0.000 0.884 187 G HN 0.274 nan 8.290 nan 0.000 0.514 188 K N 0.010 120.419 120.400 0.015 0.000 2.281 188 K HA 0.130 4.450 4.320 0.000 0.000 0.203 188 K C 1.262 177.882 176.600 0.032 0.000 1.046 188 K CA 1.004 57.304 56.287 0.022 0.000 0.938 188 K CB -0.126 32.384 32.500 0.017 0.000 0.737 188 K HN 0.955 nan 8.250 nan 0.000 0.458 189 G N 0.391 109.208 108.800 0.027 0.000 2.440 189 G HA2 -0.151 3.809 3.960 0.000 0.000 0.684 189 G HA3 -0.151 3.809 3.960 0.000 0.000 0.684 189 G C -0.315 174.593 174.900 0.012 0.000 1.309 189 G CA -0.481 44.632 45.100 0.022 0.000 0.931 189 G HN 0.171 nan 8.290 nan 0.000 0.612 190 S N -0.852 114.845 115.700 -0.004 0.000 2.634 190 S HA 0.479 4.949 4.470 0.000 0.000 0.254 190 S C 1.840 176.418 174.600 -0.035 0.000 1.299 190 S CA 0.261 58.453 58.200 -0.014 0.000 0.974 190 S CB 0.520 63.705 63.200 -0.025 0.000 1.001 190 S HN 0.888 nan 8.310 nan 0.000 0.584 191 I N 0.745 121.284 120.570 -0.051 0.000 2.202 191 I HA -0.166 4.004 4.170 0.000 0.000 0.242 191 I C 2.794 178.825 176.117 -0.143 0.000 1.091 191 I CA 1.574 62.819 61.300 -0.093 0.000 1.368 191 I CB -1.006 36.912 38.000 -0.136 0.000 1.058 191 I HN 0.708 nan 8.210 nan 0.000 0.410 192 T N 0.087 114.510 114.554 -0.219 0.000 2.746 192 T HA -0.190 4.160 4.350 0.000 0.000 0.267 192 T C 1.741 176.285 174.700 -0.260 0.000 1.039 192 T CA 1.424 63.315 62.100 -0.347 0.000 1.142 192 T CB -0.287 68.222 68.868 -0.598 0.000 0.866 192 T HN 0.395 nan 8.240 nan 0.000 0.444 193 E N 0.860 120.955 120.200 -0.176 0.000 2.150 193 E HA -0.107 4.243 4.350 0.000 0.000 0.193 193 E C 2.463 179.033 176.600 -0.051 0.000 0.985 193 E CA 0.771 57.109 56.400 -0.104 0.000 0.814 193 E CB -0.051 29.622 29.700 -0.045 0.000 0.752 193 E HN 0.563 nan 8.360 nan 0.000 0.466 194 Q N 0.225 120.003 119.800 -0.036 0.000 2.245 194 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 194 Q C 2.319 178.326 176.000 0.012 0.000 0.955 194 Q CA 0.438 56.247 55.803 0.010 0.000 0.870 194 Q CB 0.068 28.826 28.738 0.035 0.000 0.945 194 Q HN 0.309 nan 8.270 nan 0.000 0.461 195 L N 0.329 121.535 121.223 -0.027 0.000 2.056 195 L HA -0.172 4.168 4.340 0.000 0.000 0.207 195 L C 1.908 178.788 176.870 0.016 0.000 1.078 195 L CA 0.817 55.654 54.840 -0.004 0.000 0.749 195 L CB -0.061 41.980 42.059 -0.029 0.000 0.901 195 L HN 0.179 nan 8.230 nan 0.000 0.433 196 L N 0.304 121.498 121.223 -0.048 0.000 2.141 196 L HA -0.157 4.183 4.340 0.000 0.000 0.209 196 L C 2.294 179.206 176.870 0.070 0.000 1.094 196 L CA 1.408 56.196 54.840 -0.087 0.000 0.763 196 L CB -1.330 40.612 42.059 -0.195 0.000 0.908 196 L HN 0.386 nan 8.230 nan 0.000 0.437 197 N N -0.596 118.137 118.700 0.055 0.000 2.173 197 N HA -0.047 4.693 4.740 0.000 0.000 0.184 197 N C 1.860 177.434 175.510 0.108 0.000 1.025 197 N CA 1.237 54.340 53.050 0.088 0.000 0.852 197 N CB -0.040 38.495 38.487 0.079 0.000 0.998 197 N HN 0.286 nan 8.380 nan 0.000 0.427 198 A N 1.155 124.036 122.820 0.102 0.000 1.915 198 A HA -0.192 4.128 4.320 0.000 0.000 0.220 198 A C 1.081 178.733 177.584 0.114 0.000 1.198 198 A CA 1.571 53.670 52.037 0.104 0.000 0.647 198 A CB -0.588 18.473 19.000 0.101 0.000 0.825 198 A HN 0.503 nan 8.150 nan 0.000 0.456 199 R N -2.040 118.560 120.500 0.168 0.000 3.201 199 R HA -0.151 4.189 4.340 0.000 0.000 0.254 199 R C 0.076 176.431 176.300 0.092 0.000 0.978 199 R CA 0.149 56.343 56.100 0.156 0.000 0.661 199 R CB -1.986 28.345 30.300 0.051 0.000 1.170 199 R HN 1.036 nan 8.270 nan 0.000 0.430 200 A N 0.833 123.731 122.820 0.131 0.000 2.386 200 A HA 0.182 4.502 4.320 0.000 0.000 0.248 200 A C 0.844 178.471 177.584 0.071 0.000 1.082 200 A CA 0.237 52.338 52.037 0.107 0.000 0.789 200 A CB 0.340 19.419 19.000 0.131 0.000 1.025 200 A HN 0.519 nan 8.150 nan 0.000 0.490 201 D N -0.199 120.227 120.400 0.043 0.000 2.117 201 D HA 0.021 4.661 4.640 0.000 0.000 0.197 201 D C 0.082 176.385 176.300 0.005 0.000 0.987 201 D CA 1.599 55.599 54.000 0.001 0.000 0.829 201 D CB -0.092 40.705 40.800 -0.004 0.000 0.961 201 D HN 0.214 nan 8.370 nan 0.000 0.460 202 V N 0.254 120.182 119.914 0.022 0.000 2.483 202 V HA 0.414 4.534 4.120 0.000 0.000 0.297 202 V C -0.492 175.628 176.094 0.043 0.000 1.027 202 V CA -0.636 61.673 62.300 0.015 0.000 0.855 202 V CB 2.049 33.852 31.823 -0.033 0.000 0.995 202 V HN -0.084 nan 8.190 nan 0.000 0.424 203 T N 6.763 121.349 114.554 0.054 0.000 2.890 203 T HA 0.717 5.067 4.350 0.000 0.000 0.295 203 T C -0.703 174.016 174.700 0.031 0.000 0.993 203 T CA -0.299 61.833 62.100 0.052 0.000 0.979 203 T CB 0.852 69.761 68.868 0.068 0.000 0.967 203 T HN 0.384 nan 8.240 nan 0.000 0.441 204 L N 2.334 123.593 121.223 0.060 0.000 2.401 204 L HA 0.960 5.300 4.340 0.000 0.000 0.266 204 L C 0.635 177.591 176.870 0.143 0.000 0.991 204 L CA -0.658 54.261 54.840 0.131 0.000 0.818 204 L CB 2.232 44.431 42.059 0.232 0.000 1.321 204 L HN 0.871 nan 8.230 nan 0.000 0.413 205 G N 0.764 109.678 108.800 0.190 0.000 2.512 205 G HA2 0.499 4.459 3.960 0.000 0.000 0.181 205 G HA3 0.499 4.459 3.960 0.000 0.000 0.181 205 G C -0.993 173.999 174.900 0.152 0.000 1.173 205 G CA 0.099 45.302 45.100 0.172 0.000 0.988 205 G HN 0.878 nan 8.290 nan 0.000 0.485 206 G N -2.187 106.663 108.800 0.083 0.000 3.217 206 G HA2 0.675 4.635 3.960 0.000 0.000 0.213 206 G HA3 0.675 4.635 3.960 0.000 0.000 0.213 206 G C 0.801 175.724 174.900 0.038 0.000 1.294 206 G CA 0.448 45.583 45.100 0.057 0.000 0.987 206 G HN 2.351 nan 8.290 nan 0.000 0.584 207 G N -1.546 107.291 108.800 0.061 0.000 2.341 207 G HA2 0.204 4.164 3.960 0.000 0.000 0.278 207 G HA3 0.204 4.164 3.960 0.000 0.000 0.278 207 G C 0.894 175.898 174.900 0.172 0.000 1.111 207 G CA 0.917 46.079 45.100 0.103 0.000 0.982 207 G HN 1.622 nan 8.290 nan 0.000 0.502 208 A N 0.410 123.288 122.820 0.097 0.000 1.975 208 A HA 0.191 4.511 4.320 0.000 0.000 0.215 208 A C 2.264 179.963 177.584 0.192 0.000 1.170 208 A CA 1.866 53.961 52.037 0.097 0.000 0.656 208 A CB -0.277 18.690 19.000 -0.055 0.000 0.821 208 A HN 1.096 nan 8.150 nan 0.000 0.449 209 K N -0.610 119.866 120.400 0.126 0.000 2.173 209 K HA -0.175 4.145 4.320 0.000 0.000 0.207 209 K C 1.433 178.098 176.600 0.108 0.000 1.046 209 K CA 2.028 58.376 56.287 0.101 0.000 0.929 209 K CB -0.976 31.570 32.500 0.077 0.000 0.720 209 K HN 0.237 nan 8.250 nan 0.000 0.453 210 T N 0.551 115.178 114.554 0.122 0.000 2.995 210 T HA 0.007 4.357 4.350 0.000 0.000 0.269 210 T C 1.050 175.702 174.700 -0.080 0.000 1.091 210 T CA 0.733 62.846 62.100 0.021 0.000 1.128 210 T CB -0.210 68.643 68.868 -0.024 0.000 0.891 210 T HN 0.191 nan 8.240 nan 0.000 0.492 211 F N 1.302 121.228 119.950 -0.041 0.000 2.699 211 F HA 0.246 4.773 4.527 0.000 0.000 0.298 211 F C 2.258 178.030 175.800 -0.047 0.000 1.154 211 F CA -0.002 57.958 58.000 -0.065 0.000 1.457 211 F CB -0.226 38.716 39.000 -0.098 0.000 1.106 211 F HN 0.135 nan 8.300 nan 0.000 0.585 212 A N -0.822 122.061 122.820 0.104 0.000 2.208 212 A HA 0.031 4.351 4.320 0.000 0.000 0.209 212 A C 0.946 178.546 177.584 0.027 0.000 1.161 212 A CA 0.055 52.127 52.037 0.059 0.000 0.782 212 A CB -0.450 18.579 19.000 0.050 0.000 0.816 212 A HN 0.238 nan 8.150 nan 0.000 0.477 213 E N 0.871 121.073 120.200 0.003 0.000 2.373 213 E HA 0.318 4.668 4.350 0.000 0.000 0.263 213 E C -0.050 176.547 176.600 -0.005 0.000 1.073 213 E CA 0.134 56.528 56.400 -0.009 0.000 0.894 213 E CB 0.732 30.415 29.700 -0.030 0.000 1.008 213 E HN 0.407 nan 8.360 nan 0.000 0.420 214 T N -1.583 112.974 114.554 0.005 0.000 2.867 214 T HA 0.586 4.936 4.350 0.000 0.000 0.282 214 T C -0.009 174.704 174.700 0.021 0.000 1.000 214 T CA -1.065 61.047 62.100 0.020 0.000 1.042 214 T CB 1.564 70.448 68.868 0.027 0.000 0.973 214 T HN 0.467 nan 8.240 nan 0.000 0.465 215 A N 2.344 125.190 122.820 0.043 0.000 2.462 215 A HA 0.469 4.789 4.320 0.000 0.000 0.243 215 A C 1.467 179.077 177.584 0.045 0.000 1.076 215 A CA -0.074 51.995 52.037 0.054 0.000 0.773 215 A CB -0.151 18.916 19.000 0.112 0.000 1.010 215 A HN 1.162 nan 8.150 nan 0.000 0.493 216 T N -1.158 113.415 114.554 0.032 0.000 3.086 216 T HA 0.560 4.910 4.350 0.000 0.000 0.250 216 T C 0.398 175.109 174.700 0.020 0.000 1.074 216 T CA 0.614 62.727 62.100 0.022 0.000 0.988 216 T CB -0.326 68.550 68.868 0.013 0.000 0.988 216 T HN 1.828 nan 8.240 nan 0.000 0.530 217 A N -0.625 122.212 122.820 0.029 0.000 2.511 217 A HA 0.804 5.124 4.320 0.000 0.000 0.293 217 A C 0.342 177.938 177.584 0.020 0.000 1.098 217 A CA -0.205 51.841 52.037 0.015 0.000 0.643 217 A CB 0.509 19.515 19.000 0.010 0.000 1.302 217 A HN 1.479 nan 8.150 nan 0.000 0.446 218 G N -0.356 108.435 108.800 -0.014 0.000 2.693 218 G HA2 0.069 4.029 3.960 0.000 0.000 0.226 218 G HA3 0.069 4.029 3.960 0.000 0.000 0.226 218 G C 0.532 175.341 174.900 -0.151 0.000 1.354 218 G CA 1.288 46.355 45.100 -0.055 0.000 0.873 218 G HN 1.855 nan 8.290 nan 0.000 0.562 219 E N -0.776 119.217 120.200 -0.346 0.000 2.118 219 E HA -0.054 4.296 4.350 0.000 0.000 0.195 219 E C 1.703 177.866 176.600 -0.727 0.000 0.992 219 E CA 2.471 58.441 56.400 -0.716 0.000 0.804 219 E CB -0.091 28.808 29.700 -1.335 0.000 0.741 219 E HN 0.523 nan 8.360 nan 0.000 0.458 220 W N 2.185 123.491 121.300 0.010 0.000 2.926 220 W HA 0.175 4.835 4.660 0.000 0.000 0.419 220 W C -0.386 176.137 176.519 0.005 0.000 0.993 220 W CA -0.469 56.883 57.345 0.011 0.000 2.025 220 W CB -0.665 28.805 29.460 0.016 0.000 1.152 220 W HN 0.158 nan 8.180 nan 0.000 0.659 221 Q N -0.018 119.846 119.800 0.107 0.000 2.283 221 Q HA 0.316 4.656 4.340 0.000 0.000 0.301 221 Q C 1.158 177.198 176.000 0.067 0.000 1.063 221 Q CA 1.483 57.330 55.803 0.073 0.000 0.952 221 Q CB 0.629 29.380 28.738 0.022 0.000 1.166 221 Q HN 0.253 nan 8.270 nan 0.000 0.381 222 G N 2.272 111.110 108.800 0.063 0.000 2.308 222 G HA2 -0.254 3.706 3.960 0.000 0.000 0.221 222 G HA3 -0.254 3.706 3.960 0.000 0.000 0.221 222 G C -0.229 174.709 174.900 0.064 0.000 1.032 222 G CA 0.093 45.224 45.100 0.051 0.000 0.623 222 G HN 0.547 nan 8.290 nan 0.000 0.506 223 K N 2.482 122.941 120.400 0.098 0.000 2.174 223 K HA 0.585 4.905 4.320 0.000 0.000 0.275 223 K C 1.122 177.769 176.600 0.078 0.000 1.015 223 K CA 0.400 56.747 56.287 0.100 0.000 0.933 223 K CB 1.124 33.717 32.500 0.154 0.000 1.025 223 K HN 0.525 nan 8.250 nan 0.000 0.463 224 T N -0.268 114.318 114.554 0.053 0.000 2.680 224 T HA -0.005 4.345 4.350 0.000 0.000 0.314 224 T C 1.139 175.858 174.700 0.031 0.000 1.045 224 T CA -0.379 61.744 62.100 0.038 0.000 1.025 224 T CB 0.282 69.174 68.868 0.039 0.000 1.000 224 T HN 0.235 nan 8.240 nan 0.000 0.535 225 L N 0.087 121.319 121.223 0.016 0.000 2.217 225 L HA 0.214 4.554 4.340 0.000 0.000 0.211 225 L C 2.896 179.825 176.870 0.098 0.000 1.107 225 L CA 1.362 56.197 54.840 -0.008 0.000 0.783 225 L CB -1.332 40.629 42.059 -0.164 0.000 0.919 225 L HN 0.782 nan 8.230 nan 0.000 0.442 226 R N -0.139 120.445 120.500 0.140 0.000 2.075 226 R HA -0.152 4.188 4.340 0.000 0.000 0.232 226 R C 2.105 178.403 176.300 -0.003 0.000 1.126 226 R CA 1.432 57.581 56.100 0.082 0.000 0.963 226 R CB -0.021 30.299 30.300 0.034 0.000 0.858 226 R HN 0.399 nan 8.270 nan 0.000 0.435 227 E N 0.140 120.344 120.200 0.006 0.000 2.058 227 E HA -0.260 4.090 4.350 0.000 0.000 0.194 227 E C 1.894 178.464 176.600 -0.050 0.000 0.997 227 E CA 1.510 57.910 56.400 0.000 0.000 0.801 227 E CB -0.099 29.623 29.700 0.037 0.000 0.746 227 E HN 0.471 nan 8.360 nan 0.000 0.450 228 E N 0.705 120.841 120.200 -0.108 0.000 2.118 228 E HA -0.235 4.115 4.350 0.000 0.000 0.195 228 E C 1.988 178.369 176.600 -0.365 0.000 0.992 228 E CA 0.952 57.130 56.400 -0.370 0.000 0.804 228 E CB -0.044 29.412 29.700 -0.406 0.000 0.741 228 E HN 0.224 nan 8.360 nan 0.000 0.458 229 A N 1.378 124.072 122.820 -0.209 0.000 1.841 229 A HA -0.269 4.051 4.320 0.000 0.000 0.216 229 A C 1.974 179.551 177.584 -0.011 0.000 1.199 229 A CA 1.928 53.842 52.037 -0.205 0.000 0.621 229 A CB -0.701 18.160 19.000 -0.233 0.000 0.835 229 A HN 0.377 nan 8.150 nan 0.000 0.445 230 E N -0.288 119.896 120.200 -0.027 0.000 2.038 230 E HA -0.137 4.213 4.350 0.000 0.000 0.195 230 E C 2.297 178.909 176.600 0.020 0.000 1.000 230 E CA 1.025 57.434 56.400 0.014 0.000 0.803 230 E CB -0.393 29.305 29.700 -0.003 0.000 0.750 230 E HN 0.598 nan 8.360 nan 0.000 0.448 231 A N 1.545 124.359 122.820 -0.010 0.000 2.032 231 A HA -0.203 4.117 4.320 0.000 0.000 0.221 231 A C 1.880 179.489 177.584 0.042 0.000 1.165 231 A CA 1.285 53.344 52.037 0.036 0.000 0.645 231 A CB -0.399 18.645 19.000 0.074 0.000 0.807 231 A HN 0.085 nan 8.150 nan 0.000 0.453 232 R N -1.405 119.075 120.500 -0.034 0.000 2.356 232 R HA 0.215 4.555 4.340 0.000 0.000 0.234 232 R C 1.042 177.353 176.300 0.019 0.000 0.929 232 R CA 0.565 56.667 56.100 0.004 0.000 1.084 232 R CB -0.175 30.081 30.300 -0.072 0.000 1.105 232 R HN 0.737 nan 8.270 nan 0.000 0.515 233 G N 0.858 109.672 108.800 0.024 0.000 2.136 233 G HA2 -0.302 3.658 3.960 0.000 0.000 0.242 233 G HA3 -0.302 3.658 3.960 0.000 0.000 0.242 233 G C -0.324 174.534 174.900 -0.070 0.000 0.989 233 G CA -0.239 44.842 45.100 -0.032 0.000 0.682 233 G HN 0.322 nan 8.290 nan 0.000 0.522 234 Y N 1.060 121.320 120.300 -0.067 0.000 2.304 234 Y HA 0.472 5.022 4.550 0.000 0.000 0.328 234 Y C 1.227 177.081 175.900 -0.076 0.000 1.123 234 Y CA -0.137 57.919 58.100 -0.073 0.000 1.218 234 Y CB 0.835 39.240 38.460 -0.092 0.000 1.207 234 Y HN 0.303 nan 8.280 nan 0.000 0.495 235 Q N 3.245 123.091 119.800 0.077 0.000 2.261 235 Q HA 0.452 4.792 4.340 0.000 0.000 0.252 235 Q C -1.437 174.562 176.000 -0.001 0.000 0.915 235 Q CA -0.753 55.060 55.803 0.017 0.000 0.915 235 Q CB 1.187 29.921 28.738 -0.006 0.000 1.204 235 Q HN 0.418 nan 8.270 nan 0.000 0.421 236 L N 2.472 123.666 121.223 -0.049 0.000 2.341 236 L HA 0.543 4.883 4.340 0.000 0.000 0.278 236 L C -0.780 176.016 176.870 -0.123 0.000 1.005 236 L CA -0.692 54.075 54.840 -0.121 0.000 0.818 236 L CB 2.064 44.028 42.059 -0.158 0.000 1.259 236 L HN 0.485 nan 8.230 nan 0.000 0.418 237 V N -0.381 119.426 119.914 -0.179 0.000 2.709 237 V HA 0.748 4.868 4.120 0.000 0.000 0.308 237 V C 0.179 176.097 176.094 -0.294 0.000 1.062 237 V CA -0.105 62.113 62.300 -0.137 0.000 0.901 237 V CB 1.741 33.553 31.823 -0.019 0.000 1.003 237 V HN 0.759 nan 8.190 nan 0.000 0.425 238 S N 0.923 116.528 115.700 -0.157 0.000 2.559 238 S HA 0.353 4.823 4.470 0.000 0.000 0.226 238 S C 0.101 174.795 174.600 0.156 0.000 1.000 238 S CA 0.260 58.356 58.200 -0.174 0.000 0.948 238 S CB -0.353 62.774 63.200 -0.122 0.000 0.870 238 S HN 1.132 nan 8.310 nan 0.000 0.497 239 D N -0.256 120.330 120.400 0.310 0.000 2.664 239 D HA 0.647 5.287 4.640 0.000 0.000 0.292 239 D C 0.978 177.409 176.300 0.218 0.000 1.214 239 D CA -0.320 53.867 54.000 0.312 0.000 0.932 239 D CB 0.899 41.777 40.800 0.131 0.000 1.420 239 D HN -0.049 nan 8.370 nan 0.000 0.471 240 A N 0.349 123.190 122.820 0.034 0.000 1.858 240 A HA 0.138 4.458 4.320 0.000 0.000 0.216 240 A C 2.174 179.758 177.584 -0.000 0.000 1.190 240 A CA 3.150 55.156 52.037 -0.051 0.000 0.617 240 A CB -1.422 17.534 19.000 -0.073 0.000 0.827 240 A HN 0.806 nan 8.150 nan 0.000 0.443 241 A N 0.493 123.322 122.820 0.016 0.000 1.849 241 A HA -0.204 4.116 4.320 0.000 0.000 0.217 241 A C 2.560 180.159 177.584 0.026 0.000 1.202 241 A CA 3.167 55.214 52.037 0.015 0.000 0.629 241 A CB -1.359 17.650 19.000 0.015 0.000 0.834 241 A HN 1.181 nan 8.150 nan 0.000 0.447 242 S N -0.547 115.180 115.700 0.044 0.000 2.419 242 S HA -0.135 4.335 4.470 0.000 0.000 0.233 242 S C 1.782 176.414 174.600 0.053 0.000 1.016 242 S CA 1.490 59.715 58.200 0.041 0.000 0.974 242 S CB -0.552 62.669 63.200 0.036 0.000 0.786 242 S HN 0.532 nan 8.310 nan 0.000 0.492 243 L N 2.453 123.729 121.223 0.090 0.000 2.044 243 L HA 0.139 4.479 4.340 0.000 0.000 0.205 243 L C 2.106 178.994 176.870 0.030 0.000 1.075 243 L CA 1.901 56.797 54.840 0.094 0.000 0.747 243 L CB -1.396 40.746 42.059 0.140 0.000 0.903 243 L HN 0.217 nan 8.230 nan 0.000 0.435 244 N N -0.099 118.607 118.700 0.010 0.000 2.137 244 N HA -0.201 4.540 4.740 0.000 0.000 0.190 244 N C 1.662 177.168 175.510 -0.006 0.000 1.017 244 N CA 1.495 54.540 53.050 -0.008 0.000 0.859 244 N CB -0.297 38.182 38.487 -0.013 0.000 1.002 244 N HN 0.620 nan 8.380 nan 0.000 0.428 245 S N -1.000 114.701 115.700 0.001 0.000 2.754 245 S HA 0.161 4.631 4.470 0.000 0.000 0.223 245 S C 0.329 174.927 174.600 -0.004 0.000 0.951 245 S CA -0.567 57.632 58.200 -0.002 0.000 0.954 245 S CB -0.367 62.834 63.200 0.001 0.000 0.780 245 S HN -0.048 nan 8.310 nan 0.000 0.509 246 V N 2.195 122.106 119.914 -0.005 0.000 2.567 246 V HA 0.360 4.480 4.120 0.000 0.000 0.289 246 V C 1.047 177.130 176.094 -0.018 0.000 1.049 246 V CA -0.252 62.042 62.300 -0.010 0.000 0.969 246 V CB 1.441 33.260 31.823 -0.007 0.000 0.995 246 V HN 0.582 nan 8.190 nan 0.000 0.471 247 T N 1.166 115.708 114.554 -0.020 0.000 2.959 247 T HA 0.260 4.610 4.350 0.000 0.000 0.254 247 T C 0.203 174.885 174.700 -0.030 0.000 1.003 247 T CA -0.070 62.016 62.100 -0.024 0.000 0.950 247 T CB 0.129 68.986 68.868 -0.018 0.000 1.090 247 T HN 0.855 nan 8.240 nan 0.000 0.503 248 E N 0.384 120.565 120.200 -0.032 0.000 2.445 248 E HA 0.753 5.103 4.350 0.000 0.000 0.279 248 E C -1.829 174.746 176.600 -0.043 0.000 1.018 248 E CA -1.707 54.671 56.400 -0.038 0.000 0.816 248 E CB 1.774 31.455 29.700 -0.031 0.000 1.356 248 E HN 0.101 nan 8.360 nan 0.000 0.462 249 A N 1.645 124.436 122.820 -0.049 0.000 2.508 249 A HA 0.552 4.872 4.320 0.000 0.000 0.297 249 A C -1.662 175.889 177.584 -0.054 0.000 1.036 249 A CA -0.672 51.333 52.037 -0.054 0.000 0.957 249 A CB 0.199 19.167 19.000 -0.053 0.000 1.428 249 A HN 0.758 nan 8.150 nan 0.000 0.393 250 N N 0.777 119.440 118.700 -0.062 0.000 3.316 250 N HA 0.407 5.147 4.740 0.000 0.000 0.300 250 N C 0.307 175.768 175.510 -0.081 0.000 1.567 250 N CA -0.721 52.297 53.050 -0.054 0.000 0.821 250 N CB 0.323 38.787 38.487 -0.038 0.000 1.748 250 N HN 0.148 nan 8.380 nan 0.000 0.603 251 Q N -0.676 119.086 119.800 -0.063 0.000 2.437 251 Q HA -0.001 4.339 4.340 0.000 0.000 0.210 251 Q C 0.627 176.568 176.000 -0.099 0.000 0.972 251 Q CA 1.329 57.085 55.803 -0.079 0.000 0.903 251 Q CB -0.139 28.576 28.738 -0.039 0.000 0.967 251 Q HN 0.551 nan 8.270 nan 0.000 0.486 252 Q N -0.394 119.356 119.800 -0.083 0.000 2.259 252 Q HA 0.085 4.425 4.340 0.000 0.000 0.201 252 Q C 0.091 176.029 176.000 -0.103 0.000 0.938 252 Q CA 0.875 56.632 55.803 -0.075 0.000 0.872 252 Q CB 0.735 29.446 28.738 -0.045 0.000 0.971 252 Q HN -0.121 nan 8.270 nan 0.000 0.494 253 K N 0.537 120.870 120.400 -0.111 0.000 2.920 253 K HA 0.373 4.694 4.320 0.000 0.000 0.175 253 K C -2.801 173.716 176.600 -0.139 0.000 1.099 253 K CA -1.908 54.308 56.287 -0.119 0.000 0.939 253 K CB 1.499 33.957 32.500 -0.069 0.000 1.148 253 K HN -0.000 nan 8.250 nan 0.000 0.613 254 P HA 0.121 nan 4.420 nan 0.000 0.272 254 P C -0.430 176.822 177.300 -0.081 0.000 1.223 254 P CA -0.694 62.275 63.100 -0.219 0.000 0.784 254 P CB 0.648 32.037 31.700 -0.518 0.000 0.923 255 L N 3.213 124.443 121.223 0.011 0.000 2.325 255 L HA 0.684 5.024 4.340 0.000 0.000 0.278 255 L C -1.328 175.598 176.870 0.093 0.000 1.023 255 L CA -0.638 54.230 54.840 0.045 0.000 0.811 255 L CB 1.237 43.300 42.059 0.008 0.000 1.249 255 L HN 0.157 nan 8.230 nan 0.000 0.431 256 L N 4.422 125.662 121.223 0.028 0.000 2.446 256 L HA 0.796 5.136 4.340 0.000 0.000 0.268 256 L C -0.417 176.309 176.870 -0.240 0.000 0.975 256 L CA 0.023 54.811 54.840 -0.087 0.000 0.848 256 L CB 1.467 43.430 42.059 -0.160 0.000 1.225 256 L HN 0.687 nan 8.230 nan 0.000 0.410 257 G N 5.588 114.219 108.800 -0.280 0.000 2.335 257 G HA2 0.602 4.562 3.960 0.000 0.000 0.316 257 G HA3 0.602 4.562 3.960 0.000 0.000 0.316 257 G C -1.127 173.291 174.900 -0.804 0.000 1.129 257 G CA -0.443 44.276 45.100 -0.636 0.000 0.899 257 G HN 0.546 nan 8.290 nan 0.000 0.448 258 L N 2.970 123.617 121.223 -0.961 0.000 2.401 258 L HA 0.323 4.663 4.340 0.000 0.000 0.263 258 L C -0.126 176.361 176.870 -0.637 0.000 1.004 258 L CA -0.612 53.846 54.840 -0.637 0.000 0.881 258 L CB 1.113 42.866 42.059 -0.509 0.000 1.219 258 L HN 0.551 nan 8.230 nan 0.000 0.441 259 F N 1.191 121.103 119.950 -0.063 0.000 2.754 259 F HA 0.411 4.938 4.527 0.000 0.000 0.297 259 F C 1.214 176.999 175.800 -0.026 0.000 1.122 259 F CA -0.174 57.800 58.000 -0.042 0.000 1.400 259 F CB 0.332 39.311 39.000 -0.036 0.000 1.117 259 F HN 0.425 nan 8.300 nan 0.000 0.587 260 A N -0.729 122.141 122.820 0.082 0.000 2.587 260 A HA 0.456 4.776 4.320 0.000 0.000 0.293 260 A C 0.170 177.776 177.584 0.037 0.000 1.087 260 A CA -0.594 51.483 52.037 0.066 0.000 0.692 260 A CB 0.639 19.689 19.000 0.084 0.000 1.291 260 A HN -0.071 nan 8.150 nan 0.000 0.407 261 D N 0.452 120.877 120.400 0.041 0.000 2.084 261 D HA 0.022 4.662 4.640 0.000 0.000 0.194 261 D C 1.469 177.809 176.300 0.067 0.000 0.990 261 D CA 2.445 56.472 54.000 0.046 0.000 0.826 261 D CB 0.042 40.867 40.800 0.042 0.000 0.971 261 D HN 0.663 nan 8.370 nan 0.000 0.453 262 G N -0.585 108.256 108.800 0.068 0.000 3.345 262 G HA2 0.181 4.142 3.960 0.000 0.000 0.202 262 G HA3 0.181 4.142 3.960 0.000 0.000 0.202 262 G C -0.131 174.816 174.900 0.079 0.000 1.740 262 G CA -0.381 44.769 45.100 0.083 0.000 0.806 262 G HN 0.150 nan 8.290 nan 0.000 0.718 263 N N 0.147 118.891 118.700 0.074 0.000 2.513 263 N HA 0.430 5.171 4.740 0.000 0.000 0.274 263 N C 0.005 175.552 175.510 0.061 0.000 1.189 263 N CA -0.218 52.873 53.050 0.068 0.000 0.975 263 N CB 1.274 39.799 38.487 0.064 0.000 1.157 263 N HN 0.226 nan 8.380 nan 0.000 0.465 264 M N 1.830 121.466 119.600 0.061 0.000 2.248 264 M HA 0.191 4.671 4.480 0.000 0.000 0.337 264 M C -2.039 174.280 176.300 0.033 0.000 1.121 264 M CA -1.339 53.994 55.300 0.055 0.000 1.155 264 M CB 0.218 32.849 32.600 0.052 0.000 1.514 264 M HN 0.316 nan 8.290 nan 0.000 0.452 265 P HA 0.132 nan 4.420 nan 0.000 0.271 265 P C -0.751 176.555 177.300 0.009 0.000 1.218 265 P CA -0.609 62.504 63.100 0.023 0.000 0.780 265 P CB 0.194 31.910 31.700 0.027 0.000 0.901 266 V N 1.504 121.423 119.914 0.008 0.000 3.051 266 V HA 0.208 4.328 4.120 0.000 0.000 0.306 266 V C 1.455 177.559 176.094 0.016 0.000 1.083 266 V CA -0.196 62.097 62.300 -0.012 0.000 1.104 266 V CB 0.483 32.295 31.823 -0.020 0.000 1.027 266 V HN 0.445 nan 8.190 nan 0.000 0.483 267 R N 1.333 121.826 120.500 -0.012 0.000 2.073 267 R HA 0.074 4.414 4.340 0.000 0.000 0.229 267 R C -0.138 176.364 176.300 0.337 0.000 1.120 267 R CA 0.961 57.116 56.100 0.091 0.000 0.967 267 R CB -0.051 30.248 30.300 -0.002 0.000 0.862 267 R HN 0.730 nan 8.270 nan 0.000 0.436 268 W N 0.943 122.231 121.300 -0.020 0.000 2.627 268 W HA 0.513 5.173 4.660 0.000 0.000 0.339 268 W C -0.300 176.205 176.519 -0.024 0.000 1.058 268 W CA -1.457 55.874 57.345 -0.022 0.000 1.223 268 W CB 0.457 29.893 29.460 -0.041 0.000 1.389 268 W HN -0.112 nan 8.180 nan 0.000 0.541 269 L N 2.090 123.438 121.223 0.209 0.000 2.329 269 L HA 0.957 5.297 4.340 0.000 0.000 0.279 269 L C 0.143 177.062 176.870 0.082 0.000 1.014 269 L CA -0.200 54.705 54.840 0.109 0.000 0.814 269 L CB 1.563 43.661 42.059 0.065 0.000 1.257 269 L HN 0.540 nan 8.230 nan 0.000 0.424 270 G N 3.358 112.196 108.800 0.064 0.000 2.632 270 G HA2 0.482 4.442 3.960 0.000 0.000 0.292 270 G HA3 0.482 4.442 3.960 0.000 0.000 0.292 270 G C -3.223 171.697 174.900 0.034 0.000 1.465 270 G CA -0.841 44.286 45.100 0.046 0.000 0.824 270 G HN 0.374 nan 8.290 nan 0.000 0.509 271 P HA 0.234 nan 4.420 nan 0.000 0.273 271 P C -0.256 177.054 177.300 0.016 0.000 1.250 271 P CA -0.364 62.750 63.100 0.024 0.000 0.793 271 P CB 0.675 32.393 31.700 0.030 0.000 1.011 272 K N 1.033 121.435 120.400 0.004 0.000 2.144 272 K HA 0.519 4.839 4.320 0.000 0.000 0.270 272 K C -0.360 176.238 176.600 -0.003 0.000 1.005 272 K CA -0.640 55.633 56.287 -0.024 0.000 0.932 272 K CB 0.571 33.053 32.500 -0.031 0.000 1.021 272 K HN 0.513 nan 8.250 nan 0.000 0.462 273 A N 2.290 125.098 122.820 -0.021 0.000 2.498 273 A HA 0.205 4.525 4.320 0.000 0.000 0.239 273 A C 0.095 177.714 177.584 0.057 0.000 1.068 273 A CA 0.135 52.205 52.037 0.054 0.000 0.766 273 A CB -0.009 19.064 19.000 0.121 0.000 1.003 273 A HN 0.848 nan 8.150 nan 0.000 0.497 274 T N -0.787 113.822 114.554 0.092 0.000 2.907 274 T HA 0.506 4.856 4.350 0.000 0.000 0.290 274 T C -0.490 174.302 174.700 0.153 0.000 1.066 274 T CA -0.572 61.592 62.100 0.107 0.000 1.012 274 T CB 0.737 69.661 68.868 0.092 0.000 1.184 274 T HN 0.619 nan 8.240 nan 0.000 0.522 275 Y N 2.297 122.600 120.300 0.005 0.000 2.569 275 Y HA 0.220 4.770 4.550 0.000 0.000 0.332 275 Y C 0.883 176.793 175.900 0.016 0.000 1.120 275 Y CA 0.474 58.538 58.100 -0.060 0.000 1.416 275 Y CB -0.779 37.593 38.460 -0.146 0.000 1.210 275 Y HN 0.911 nan 8.280 nan 0.000 0.528 276 H N 2.000 120.851 119.070 -0.365 0.000 2.899 276 H HA -0.173 4.383 4.556 0.000 0.000 0.282 276 H C 1.489 176.751 175.328 -0.111 0.000 1.198 276 H CA 0.547 56.406 56.048 -0.315 0.000 1.140 276 H CB -1.498 28.008 29.762 -0.427 0.000 1.317 276 H HN 0.879 nan 8.280 nan 0.000 0.375 277 G N 0.719 109.565 108.800 0.077 0.000 2.448 277 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 277 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 277 G C 1.677 176.610 174.900 0.054 0.000 1.127 277 G CA 0.788 45.931 45.100 0.072 0.000 0.766 277 G HN 0.647 nan 8.290 nan 0.000 0.552 278 N N 1.330 120.058 118.700 0.047 0.000 2.409 278 N HA -0.045 4.695 4.740 0.000 0.000 0.179 278 N C 2.123 177.635 175.510 0.004 0.000 1.032 278 N CA 1.391 54.459 53.050 0.030 0.000 0.898 278 N CB -0.323 38.182 38.487 0.031 0.000 0.971 278 N HN 0.588 nan 8.380 nan 0.000 0.441 279 I N -2.604 117.953 120.570 -0.020 0.000 3.039 279 I HA 0.199 4.370 4.170 0.000 0.000 0.270 279 I C 0.646 176.745 176.117 -0.030 0.000 1.150 279 I CA 0.585 61.855 61.300 -0.048 0.000 1.448 279 I CB -0.133 37.797 38.000 -0.117 0.000 1.197 279 I HN -0.298 nan 8.210 nan 0.000 0.450 280 D N 1.542 121.936 120.400 -0.011 0.000 2.289 280 D HA 0.099 4.739 4.640 0.000 0.000 0.207 280 D C 0.267 176.580 176.300 0.022 0.000 0.966 280 D CA 1.038 55.044 54.000 0.010 0.000 0.868 280 D CB 0.268 41.090 40.800 0.036 0.000 0.943 280 D HN 0.333 nan 8.370 nan 0.000 0.514 281 K N 0.852 121.269 120.400 0.027 0.000 2.259 281 K HA 0.342 4.662 4.320 0.000 0.000 0.252 281 K C -2.383 174.234 176.600 0.028 0.000 0.936 281 K CA -1.839 54.467 56.287 0.031 0.000 0.810 281 K CB 2.521 35.046 32.500 0.041 0.000 1.143 281 K HN -0.139 nan 8.250 nan 0.000 0.427 282 P HA -0.005 nan 4.420 nan 0.000 0.271 282 P C -0.896 176.424 177.300 0.033 0.000 1.238 282 P CA -0.386 62.728 63.100 0.024 0.000 0.794 282 P CB 0.547 32.259 31.700 0.020 0.000 0.959 283 A N 0.950 123.790 122.820 0.033 0.000 2.425 283 A HA 0.402 4.723 4.320 0.000 0.000 0.249 283 A C 0.304 177.920 177.584 0.052 0.000 1.084 283 A CA -0.368 51.696 52.037 0.046 0.000 0.781 283 A CB -0.115 18.909 19.000 0.040 0.000 1.019 283 A HN 0.488 nan 8.150 nan 0.000 0.490 284 V N 1.250 121.209 119.914 0.074 0.000 2.667 284 V HA 0.853 4.973 4.120 0.000 0.000 0.308 284 V C -0.182 175.982 176.094 0.116 0.000 1.048 284 V CA -0.196 62.149 62.300 0.076 0.000 0.928 284 V CB 1.872 33.734 31.823 0.066 0.000 1.004 284 V HN 0.826 nan 8.190 nan 0.000 0.444 285 T N 4.901 119.506 114.554 0.084 0.000 2.786 285 T HA 0.444 4.794 4.350 0.000 0.000 0.283 285 T C -0.154 174.567 174.700 0.035 0.000 0.992 285 T CA -0.228 61.934 62.100 0.103 0.000 0.954 285 T CB 0.711 69.600 68.868 0.035 0.000 0.934 285 T HN 1.040 nan 8.240 nan 0.000 0.440 286 c N 3.548 122.153 118.600 0.009 0.000 2.657 286 c HA 0.710 5.280 4.570 0.000 0.000 0.404 286 c C 1.363 175.303 174.090 -0.250 0.000 1.291 286 c CA -0.615 55.631 56.329 -0.140 0.000 2.218 286 c CB -0.376 41.967 42.510 -0.279 0.000 2.687 286 c HN 1.039 nan 8.230 nan 0.000 0.634 287 T N -0.828 113.602 114.554 -0.206 0.000 2.865 287 T HA 0.583 4.933 4.350 0.000 0.000 0.294 287 T C -3.265 171.346 174.700 -0.149 0.000 1.119 287 T CA -1.731 60.250 62.100 -0.198 0.000 1.007 287 T CB 1.320 70.136 68.868 -0.087 0.000 1.225 287 T HN 0.307 nan 8.240 nan 0.000 0.515 288 P HA 0.290 nan 4.420 nan 0.000 0.275 288 P C -0.706 176.628 177.300 0.057 0.000 1.227 288 P CA -0.353 62.760 63.100 0.022 0.000 0.781 288 P CB 0.228 31.936 31.700 0.013 0.000 0.906 289 N N 4.778 123.543 118.700 0.109 0.000 2.399 289 N HA 0.046 4.786 4.740 0.000 0.000 0.259 289 N C -1.268 174.275 175.510 0.054 0.000 1.160 289 N CA -1.899 51.200 53.050 0.081 0.000 0.946 289 N CB 0.019 38.562 38.487 0.093 0.000 1.156 289 N HN 0.250 nan 8.380 nan 0.000 0.489 290 P HA -0.140 nan 4.420 nan 0.000 0.226 290 P C 0.489 177.804 177.300 0.026 0.000 1.146 290 P CA 0.924 64.040 63.100 0.027 0.000 0.773 290 P CB 0.553 32.266 31.700 0.020 0.000 0.772 291 Q N -0.692 119.126 119.800 0.030 0.000 2.331 291 Q HA 0.098 4.438 4.340 0.000 0.000 0.203 291 Q C 1.110 177.126 176.000 0.028 0.000 0.944 291 Q CA 0.475 56.294 55.803 0.027 0.000 0.892 291 Q CB -0.224 28.531 28.738 0.028 0.000 0.983 291 Q HN 0.198 nan 8.270 nan 0.000 0.482 292 R N 1.775 122.294 120.500 0.031 0.000 2.316 292 R HA 0.138 4.478 4.340 0.000 0.000 0.314 292 R C -0.631 175.681 176.300 0.021 0.000 1.069 292 R CA -0.129 55.987 56.100 0.027 0.000 0.959 292 R CB 0.354 30.672 30.300 0.031 0.000 0.987 292 R HN 0.275 nan 8.270 nan 0.000 0.446 293 N N 2.510 121.220 118.700 0.017 0.000 2.530 293 N HA -0.001 4.739 4.740 0.000 0.000 0.277 293 N C 0.054 175.567 175.510 0.004 0.000 1.168 293 N CA -0.133 52.925 53.050 0.014 0.000 0.979 293 N CB 1.008 39.506 38.487 0.018 0.000 1.141 293 N HN 0.503 nan 8.380 nan 0.000 0.459 294 D N 0.135 120.536 120.400 0.002 0.000 2.392 294 D HA -0.091 4.549 4.640 0.000 0.000 0.228 294 D C 1.038 177.330 176.300 -0.014 0.000 1.003 294 D CA 0.670 54.666 54.000 -0.007 0.000 0.917 294 D CB 0.233 41.031 40.800 -0.003 0.000 0.890 294 D HN 0.364 nan 8.370 nan 0.000 0.532 295 S N 0.090 115.788 115.700 -0.004 0.000 2.446 295 S HA -0.020 4.450 4.470 0.000 0.000 0.225 295 S C 0.901 175.495 174.600 -0.010 0.000 1.016 295 S CA -0.001 58.201 58.200 0.003 0.000 0.943 295 S CB 0.284 63.498 63.200 0.022 0.000 0.786 295 S HN -0.057 nan 8.310 nan 0.000 0.508 296 V N 5.188 125.087 119.914 -0.024 0.000 2.408 296 V HA 0.314 4.434 4.120 0.000 0.000 0.267 296 V C -2.089 173.906 176.094 -0.165 0.000 1.047 296 V CA -1.950 60.309 62.300 -0.067 0.000 0.937 296 V CB 0.488 32.297 31.823 -0.023 0.000 0.999 296 V HN 0.319 nan 8.190 nan 0.000 0.472 297 P HA 0.150 nan 4.420 nan 0.000 0.272 297 P C 0.131 177.275 177.300 -0.260 0.000 1.223 297 P CA -0.007 62.890 63.100 -0.338 0.000 0.784 297 P CB 0.592 31.960 31.700 -0.553 0.000 0.923 298 T N -0.566 113.882 114.554 -0.177 0.000 2.849 298 T HA 0.118 4.468 4.350 0.000 0.000 0.284 298 T C 1.277 175.891 174.700 -0.142 0.000 1.004 298 T CA -0.731 61.290 62.100 -0.131 0.000 1.021 298 T CB 0.422 69.237 68.868 -0.087 0.000 1.013 298 T HN 0.188 nan 8.240 nan 0.000 0.527 299 L N 1.534 122.687 121.223 -0.117 0.000 2.127 299 L HA 0.070 4.410 4.340 0.000 0.000 0.211 299 L C 2.692 179.499 176.870 -0.105 0.000 1.089 299 L CA 2.268 57.043 54.840 -0.109 0.000 0.757 299 L CB -1.428 40.571 42.059 -0.100 0.000 0.899 299 L HN 0.939 nan 8.230 nan 0.000 0.434 300 A N -1.289 121.472 122.820 -0.098 0.000 1.933 300 A HA -0.241 4.079 4.320 0.000 0.000 0.218 300 A C 2.191 179.722 177.584 -0.089 0.000 1.175 300 A CA 1.754 53.739 52.037 -0.086 0.000 0.628 300 A CB -0.490 18.468 19.000 -0.071 0.000 0.814 300 A HN 0.648 nan 8.150 nan 0.000 0.444 301 Q N -0.972 118.766 119.800 -0.103 0.000 2.079 301 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 301 Q C 2.236 178.163 176.000 -0.122 0.000 0.974 301 Q CA 1.638 57.375 55.803 -0.111 0.000 0.840 301 Q CB -0.276 28.383 28.738 -0.131 0.000 0.898 301 Q HN 0.722 nan 8.270 nan 0.000 0.430 302 M N -0.160 119.353 119.600 -0.144 0.000 2.117 302 M HA -0.148 4.332 4.480 0.000 0.000 0.262 302 M C 2.215 178.458 176.300 -0.094 0.000 1.065 302 M CA 1.386 56.614 55.300 -0.120 0.000 1.114 302 M CB -0.441 32.091 32.600 -0.113 0.000 1.361 302 M HN 0.168 nan 8.290 nan 0.000 0.408 303 T N 0.063 114.559 114.554 -0.097 0.000 2.652 303 T HA -0.203 4.147 4.350 0.000 0.000 0.267 303 T C 1.365 175.995 174.700 -0.117 0.000 1.039 303 T CA 1.999 64.039 62.100 -0.099 0.000 1.153 303 T CB -0.487 68.327 68.868 -0.089 0.000 0.863 303 T HN 0.428 nan 8.240 nan 0.000 0.428 304 D N 0.682 121.021 120.400 -0.101 0.000 2.092 304 D HA -0.141 4.499 4.640 0.000 0.000 0.193 304 D C 2.159 178.387 176.300 -0.121 0.000 0.994 304 D CA 1.361 55.301 54.000 -0.099 0.000 0.828 304 D CB -0.165 40.593 40.800 -0.070 0.000 0.963 304 D HN 0.129 nan 8.370 nan 0.000 0.450 305 K N 0.283 120.620 120.400 -0.105 0.000 2.063 305 K HA -0.034 4.286 4.320 0.000 0.000 0.208 305 K C 1.866 178.385 176.600 -0.136 0.000 1.048 305 K CA 1.599 57.826 56.287 -0.100 0.000 0.928 305 K CB -0.791 31.665 32.500 -0.072 0.000 0.713 305 K HN 0.165 nan 8.250 nan 0.000 0.442 306 A N 0.752 123.484 122.820 -0.146 0.000 1.883 306 A HA -0.126 4.194 4.320 0.000 0.000 0.217 306 A C 2.263 179.647 177.584 -0.334 0.000 1.186 306 A CA 1.806 53.729 52.037 -0.189 0.000 0.624 306 A CB -0.699 18.211 19.000 -0.151 0.000 0.822 306 A HN 0.359 nan 8.150 nan 0.000 0.444 307 I N -0.570 119.778 120.570 -0.370 0.000 2.286 307 I HA -0.241 3.929 4.170 0.000 0.000 0.248 307 I C 2.619 178.419 176.117 -0.529 0.000 1.115 307 I CA 1.700 62.642 61.300 -0.597 0.000 1.392 307 I CB -0.399 37.277 38.000 -0.540 0.000 1.065 307 I HN 0.563 nan 8.210 nan 0.000 0.418 308 E N 1.661 121.679 120.200 -0.303 0.000 2.028 308 E HA -0.210 4.140 4.350 0.000 0.000 0.191 308 E C 2.390 178.873 176.600 -0.194 0.000 0.988 308 E CA 1.300 57.584 56.400 -0.193 0.000 0.799 308 E CB -0.026 29.606 29.700 -0.113 0.000 0.755 308 E HN 0.454 nan 8.360 nan 0.000 0.447 309 L N 0.437 121.542 121.223 -0.198 0.000 2.017 309 L HA -0.202 4.138 4.340 0.000 0.000 0.208 309 L C 2.670 179.410 176.870 -0.216 0.000 1.073 309 L CA 0.521 55.263 54.840 -0.164 0.000 0.745 309 L CB -0.406 41.573 42.059 -0.133 0.000 0.894 309 L HN 0.209 nan 8.230 nan 0.000 0.432 310 L N -0.003 120.998 121.223 -0.370 0.000 2.093 310 L HA -0.148 4.192 4.340 0.000 0.000 0.208 310 L C 2.840 179.424 176.870 -0.477 0.000 1.085 310 L CA 1.963 56.507 54.840 -0.493 0.000 0.755 310 L CB -1.093 40.435 42.059 -0.886 0.000 0.904 310 L HN 0.378 nan 8.230 nan 0.000 0.435 311 S N -1.441 113.947 115.700 -0.519 0.000 2.537 311 S HA -0.175 4.295 4.470 0.000 0.000 0.240 311 S C 1.659 176.269 174.600 0.016 0.000 0.981 311 S CA 0.671 58.774 58.200 -0.160 0.000 0.948 311 S CB -0.511 62.642 63.200 -0.080 0.000 0.759 311 S HN 0.436 nan 8.310 nan 0.000 0.531 312 K N 1.519 121.896 120.400 -0.038 0.000 2.487 312 K HA 0.136 4.456 4.320 0.000 0.000 0.192 312 K C 0.461 177.080 176.600 0.031 0.000 1.027 312 K CA 0.036 56.326 56.287 0.004 0.000 1.054 312 K CB -0.100 32.388 32.500 -0.021 0.000 0.824 312 K HN 0.312 nan 8.250 nan 0.000 0.510 313 N N 2.343 121.076 118.700 0.055 0.000 2.500 313 N HA -0.039 4.701 4.740 0.000 0.000 0.236 313 N C -1.060 174.518 175.510 0.112 0.000 1.022 313 N CA 0.126 53.223 53.050 0.078 0.000 0.935 313 N CB 0.769 39.312 38.487 0.093 0.000 1.147 313 N HN -0.021 nan 8.380 nan 0.000 0.512 314 E N 3.427 123.678 120.200 0.085 0.000 2.129 314 E HA 0.065 4.415 4.350 0.000 0.000 0.283 314 E C 0.092 176.737 176.600 0.076 0.000 1.080 314 E CA 0.300 56.752 56.400 0.087 0.000 0.867 314 E CB 0.542 30.281 29.700 0.064 0.000 1.056 314 E HN 0.818 nan 8.360 nan 0.000 0.404 315 K N 2.045 122.497 120.400 0.087 0.000 1.022 315 K HA 0.007 4.327 4.320 0.000 0.000 0.063 315 K C 0.065 176.715 176.600 0.085 0.000 2.423 315 K CA 0.617 56.947 56.287 0.071 0.000 0.980 315 K CB -0.911 31.628 32.500 0.065 0.000 2.701 315 K HN 0.687 nan 8.250 nan 0.000 0.319 316 G N 0.056 108.936 108.800 0.133 0.000 2.354 316 G HA2 0.261 4.221 3.960 0.000 0.000 0.582 316 G HA3 0.261 4.221 3.960 0.000 0.000 0.582 316 G C -1.455 173.604 174.900 0.266 0.000 1.316 316 G CA -0.415 44.776 45.100 0.153 0.000 0.995 316 G HN 0.700 nan 8.290 nan 0.000 0.573 317 F N -1.813 118.188 119.950 0.085 0.000 2.654 317 F HA 0.853 5.380 4.527 0.000 0.000 0.308 317 F C -1.560 174.316 175.800 0.127 0.000 1.108 317 F CA -1.958 56.093 58.000 0.084 0.000 0.957 317 F CB 1.615 40.628 39.000 0.022 0.000 1.309 317 F HN 0.974 nan 8.300 nan 0.000 0.446 318 F N 4.554 124.636 119.950 0.221 0.000 2.507 318 F HA 0.832 5.359 4.527 0.000 0.000 0.325 318 F C -2.133 173.809 175.800 0.236 0.000 1.116 318 F CA -1.255 56.804 58.000 0.099 0.000 0.930 318 F CB 1.802 40.836 39.000 0.057 0.000 1.146 318 F HN 0.752 nan 8.300 nan 0.000 0.447 319 L N 5.734 126.533 121.223 -0.706 0.000 2.431 319 L HA 0.529 4.869 4.340 0.000 0.000 0.266 319 L C -1.660 174.827 176.870 -0.639 0.000 0.978 319 L CA -0.287 54.279 54.840 -0.456 0.000 0.822 319 L CB 2.150 44.203 42.059 -0.011 0.000 1.310 319 L HN 0.758 nan 8.230 nan 0.000 0.409 320 Q N 3.645 123.217 119.800 -0.380 0.000 2.325 320 Q HA 0.727 5.067 4.340 0.000 0.000 0.270 320 Q C -1.966 173.986 176.000 -0.080 0.000 1.020 320 Q CA -0.687 54.998 55.803 -0.196 0.000 0.785 320 Q CB 2.024 30.764 28.738 0.003 0.000 1.259 320 Q HN 0.641 nan 8.270 nan 0.000 0.452 321 V N 3.239 123.103 119.914 -0.083 0.000 2.667 321 V HA 0.534 4.654 4.120 0.000 0.000 0.308 321 V C -0.579 175.487 176.094 -0.046 0.000 1.048 321 V CA -0.654 61.610 62.300 -0.060 0.000 0.928 321 V CB 1.802 33.576 31.823 -0.081 0.000 1.004 321 V HN 0.812 nan 8.190 nan 0.000 0.444 322 E N 2.022 122.206 120.200 -0.027 0.000 2.274 322 E HA 0.472 4.822 4.350 0.000 0.000 0.269 322 E C -0.372 176.207 176.600 -0.034 0.000 0.891 322 E CA -0.552 55.837 56.400 -0.019 0.000 0.784 322 E CB 1.936 31.659 29.700 0.038 0.000 1.225 322 E HN 0.876 nan 8.360 nan 0.000 0.412 323 G N 2.965 111.726 108.800 -0.064 0.000 2.663 323 G HA2 0.392 4.352 3.960 0.000 0.000 0.320 323 G HA3 0.392 4.352 3.960 0.000 0.000 0.320 323 G C 0.689 175.559 174.900 -0.051 0.000 0.937 323 G CA 0.335 45.387 45.100 -0.079 0.000 1.332 323 G HN 0.547 nan 8.290 nan 0.000 0.461 324 A N 2.416 125.227 122.820 -0.016 0.000 1.873 324 A HA 0.003 4.323 4.320 0.000 0.000 0.215 324 A C 2.449 180.051 177.584 0.030 0.000 1.186 324 A CA 1.752 53.803 52.037 0.023 0.000 0.616 324 A CB -0.298 18.730 19.000 0.047 0.000 0.823 324 A HN 0.508 nan 8.150 nan 0.000 0.442 325 S N 0.069 115.774 115.700 0.007 0.000 2.595 325 S HA 0.039 4.509 4.470 0.000 0.000 0.235 325 S C 1.419 176.009 174.600 -0.017 0.000 0.974 325 S CA 0.578 58.785 58.200 0.010 0.000 0.942 325 S CB -0.588 62.610 63.200 -0.004 0.000 0.766 325 S HN 0.519 nan 8.310 nan 0.000 0.536 326 I N 1.422 121.967 120.570 -0.042 0.000 2.202 326 I HA -0.187 3.983 4.170 0.000 0.000 0.242 326 I C 2.556 178.650 176.117 -0.038 0.000 1.091 326 I CA 1.290 62.547 61.300 -0.071 0.000 1.368 326 I CB -0.349 37.596 38.000 -0.093 0.000 1.058 326 I HN 0.337 nan 8.210 nan 0.000 0.410 327 D N 1.699 122.120 120.400 0.036 0.000 2.078 327 D HA -0.218 4.422 4.640 0.000 0.000 0.193 327 D C 2.061 178.479 176.300 0.197 0.000 0.990 327 D CA 1.633 55.729 54.000 0.161 0.000 0.827 327 D CB 0.080 41.039 40.800 0.264 0.000 0.975 327 D HN 0.288 nan 8.370 nan 0.000 0.451 328 K N -0.166 120.379 120.400 0.242 0.000 2.074 328 K HA -0.175 4.145 4.320 0.000 0.000 0.209 328 K C 2.285 178.970 176.600 0.143 0.000 1.048 328 K CA 1.088 57.532 56.287 0.262 0.000 0.926 328 K CB -0.089 32.506 32.500 0.158 0.000 0.713 328 K HN 0.222 nan 8.250 nan 0.000 0.444 329 Q N 0.433 120.255 119.800 0.037 0.000 2.297 329 Q HA -0.052 4.288 4.340 0.000 0.000 0.204 329 Q C 1.693 177.639 176.000 -0.091 0.000 0.962 329 Q CA 0.753 56.542 55.803 -0.023 0.000 0.879 329 Q CB -0.242 28.472 28.738 -0.040 0.000 0.947 329 Q HN 0.315 nan 8.270 nan 0.000 0.462 330 N N 0.293 118.899 118.700 -0.157 0.000 2.216 330 N HA -0.138 4.603 4.740 0.000 0.000 0.183 330 N C 1.529 176.834 175.510 -0.342 0.000 1.017 330 N CA 0.893 53.754 53.050 -0.315 0.000 0.861 330 N CB 0.065 38.097 38.487 -0.757 0.000 0.986 330 N HN 0.335 nan 8.380 nan 0.000 0.428 331 H N 0.006 119.007 119.070 -0.116 0.000 2.389 331 H HA 0.067 4.623 4.556 0.000 0.000 0.299 331 H C 1.371 176.675 175.328 -0.041 0.000 1.081 331 H CA 1.259 57.344 56.048 0.062 0.000 1.345 331 H CB -0.068 29.794 29.762 0.165 0.000 1.393 331 H HN 0.261 nan 8.280 nan 0.000 0.520 332 A N 0.431 123.266 122.820 0.025 0.000 2.238 332 A HA 0.376 4.696 4.320 0.000 0.000 0.208 332 A C 1.438 178.886 177.584 -0.226 0.000 1.177 332 A CA 0.739 52.740 52.037 -0.060 0.000 0.804 332 A CB -0.281 18.700 19.000 -0.032 0.000 0.823 332 A HN 0.404 nan 8.150 nan 0.000 0.482 333 A N -0.074 122.457 122.820 -0.482 0.000 2.667 333 A HA -0.178 4.142 4.320 0.000 0.000 0.298 333 A C 0.122 177.323 177.584 -0.639 0.000 1.483 333 A CA 0.890 52.273 52.037 -1.090 0.000 0.738 333 A CB -2.303 16.260 19.000 -0.728 0.000 1.067 333 A HN 0.605 nan 8.150 nan 0.000 0.451 334 N N -0.222 118.253 118.700 -0.375 0.000 2.682 334 N HA 0.385 5.126 4.740 0.000 0.000 0.252 334 N C -1.971 173.531 175.510 -0.013 0.000 1.081 334 N CA -1.590 51.383 53.050 -0.128 0.000 0.844 334 N CB 1.267 39.709 38.487 -0.074 0.000 1.167 334 N HN 0.071 nan 8.380 nan 0.000 0.523 335 P HA -0.117 nan 4.420 nan 0.000 0.216 335 P C 1.341 178.665 177.300 0.040 0.000 1.157 335 P CA 1.131 64.314 63.100 0.138 0.000 0.880 335 P CB 0.402 32.195 31.700 0.156 0.000 0.791 336 c N -1.062 117.565 118.600 0.044 0.000 2.432 336 c HA -0.056 4.514 4.570 0.000 0.000 0.277 336 c C 2.993 177.148 174.090 0.108 0.000 1.249 336 c CA 1.650 58.046 56.329 0.112 0.000 1.725 336 c CB -2.039 40.552 42.510 0.136 0.000 2.028 336 c HN 0.315 nan 8.230 nan 0.000 0.477 337 G N -0.958 107.868 108.800 0.044 0.000 2.422 337 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 337 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 337 G C 1.590 176.417 174.900 -0.123 0.000 1.146 337 G CA 0.887 45.974 45.100 -0.022 0.000 0.769 337 G HN 0.687 nan 8.290 nan 0.000 0.547 338 Q N -0.275 119.472 119.800 -0.089 0.000 2.119 338 Q HA -0.017 4.323 4.340 0.000 0.000 0.201 338 Q C 2.473 178.366 176.000 -0.178 0.000 0.972 338 Q CA 0.971 56.711 55.803 -0.105 0.000 0.847 338 Q CB -0.144 28.578 28.738 -0.027 0.000 0.903 338 Q HN 0.577 nan 8.270 nan 0.000 0.433 339 I N -0.285 120.156 120.570 -0.216 0.000 2.406 339 I HA -0.074 4.096 4.170 0.000 0.000 0.249 339 I C 2.283 177.966 176.117 -0.723 0.000 1.122 339 I CA 0.806 61.926 61.300 -0.300 0.000 1.431 339 I CB -0.368 37.539 38.000 -0.156 0.000 1.087 339 I HN 0.277 nan 8.210 nan 0.000 0.424 340 G N 0.594 108.705 108.800 -1.148 0.000 2.442 340 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 340 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 340 G C 1.510 175.906 174.900 -0.841 0.000 1.141 340 G CA 0.585 44.609 45.100 -1.793 0.000 0.763 340 G HN 0.273 nan 8.290 nan 0.000 0.554 341 E N 0.370 120.265 120.200 -0.509 0.000 2.274 341 E HA -0.036 4.314 4.350 0.000 0.000 0.194 341 E C 2.599 179.020 176.600 -0.299 0.000 0.996 341 E CA 0.981 57.191 56.400 -0.317 0.000 0.840 341 E CB -0.417 29.158 29.700 -0.207 0.000 0.772 341 E HN 0.363 nan 8.360 nan 0.000 0.491 342 T N 0.665 115.020 114.554 -0.332 0.000 2.937 342 T HA -0.010 4.340 4.350 0.000 0.000 0.260 342 T C 2.155 176.598 174.700 -0.427 0.000 1.051 342 T CA 0.507 62.408 62.100 -0.331 0.000 1.141 342 T CB -0.009 68.704 68.868 -0.257 0.000 0.879 342 T HN -0.047 nan 8.240 nan 0.000 0.459 343 V N 2.170 121.857 119.914 -0.378 0.000 2.343 343 V HA -0.166 3.954 4.120 0.000 0.000 0.247 343 V C 2.457 178.408 176.094 -0.238 0.000 1.051 343 V CA 1.940 64.087 62.300 -0.255 0.000 1.036 343 V CB -0.531 31.204 31.823 -0.148 0.000 0.654 343 V HN 0.459 nan 8.190 nan 0.000 0.451 344 D N -0.060 120.183 120.400 -0.263 0.000 2.117 344 D HA -0.175 4.465 4.640 0.000 0.000 0.197 344 D C 1.920 178.106 176.300 -0.190 0.000 0.987 344 D CA 1.188 55.072 54.000 -0.194 0.000 0.829 344 D CB -0.168 40.512 40.800 -0.201 0.000 0.961 344 D HN 0.306 nan 8.370 nan 0.000 0.460 345 L N 0.388 121.472 121.223 -0.232 0.000 2.201 345 L HA -0.044 4.296 4.340 0.000 0.000 0.212 345 L C 1.577 178.300 176.870 -0.244 0.000 1.105 345 L CA 1.825 56.533 54.840 -0.219 0.000 0.775 345 L CB -0.750 41.172 42.059 -0.228 0.000 0.913 345 L HN 0.019 nan 8.230 nan 0.000 0.440 346 D N -0.723 119.484 120.400 -0.322 0.000 2.144 346 D HA -0.213 4.427 4.640 0.000 0.000 0.200 346 D C 1.891 178.082 176.300 -0.182 0.000 0.978 346 D CA 1.438 55.240 54.000 -0.329 0.000 0.833 346 D CB 0.029 40.528 40.800 -0.502 0.000 0.961 346 D HN 0.555 nan 8.370 nan 0.000 0.470 347 E N 0.091 120.209 120.200 -0.137 0.000 2.110 347 E HA -0.150 4.200 4.350 0.000 0.000 0.193 347 E C 2.177 178.726 176.600 -0.085 0.000 0.988 347 E CA 0.963 57.312 56.400 -0.084 0.000 0.804 347 E CB -0.191 29.471 29.700 -0.064 0.000 0.745 347 E HN 0.393 nan 8.360 nan 0.000 0.458 348 A N 1.049 123.806 122.820 -0.105 0.000 1.933 348 A HA -0.130 4.190 4.320 0.000 0.000 0.218 348 A C 2.484 180.017 177.584 -0.085 0.000 1.175 348 A CA 1.120 53.100 52.037 -0.094 0.000 0.628 348 A CB -0.527 18.409 19.000 -0.107 0.000 0.814 348 A HN 0.127 nan 8.150 nan 0.000 0.444 349 V N -0.070 119.780 119.914 -0.106 0.000 2.667 349 V HA -0.260 3.860 4.120 0.000 0.000 0.252 349 V C 2.498 178.550 176.094 -0.071 0.000 1.065 349 V CA 1.954 64.198 62.300 -0.094 0.000 1.083 349 V CB -0.888 30.858 31.823 -0.129 0.000 0.692 349 V HN 0.617 nan 8.190 nan 0.000 0.468 350 Q N -0.444 119.313 119.800 -0.072 0.000 2.083 350 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 350 Q C 2.583 178.570 176.000 -0.021 0.000 0.969 350 Q CA 0.992 56.764 55.803 -0.052 0.000 0.838 350 Q CB -0.173 28.536 28.738 -0.047 0.000 0.900 350 Q HN 0.471 nan 8.270 nan 0.000 0.436 351 R N 0.600 121.089 120.500 -0.018 0.000 2.091 351 R HA -0.100 4.240 4.340 0.000 0.000 0.238 351 R C 2.143 178.477 176.300 0.057 0.000 1.136 351 R CA 1.386 57.491 56.100 0.008 0.000 0.959 351 R CB -1.009 29.279 30.300 -0.020 0.000 0.856 351 R HN 0.273 nan 8.270 nan 0.000 0.437 352 A N 1.357 124.200 122.820 0.038 0.000 1.845 352 A HA -0.154 4.166 4.320 0.000 0.000 0.215 352 A C 2.233 179.910 177.584 0.155 0.000 1.195 352 A CA 1.165 53.260 52.037 0.097 0.000 0.616 352 A CB -0.625 18.398 19.000 0.038 0.000 0.832 352 A HN 0.119 nan 8.150 nan 0.000 0.443 353 L N 0.088 121.340 121.223 0.049 0.000 1.989 353 L HA -0.205 4.135 4.340 0.000 0.000 0.211 353 L C 2.428 179.287 176.870 -0.020 0.000 1.071 353 L CA 2.344 57.165 54.840 -0.032 0.000 0.749 353 L CB -1.319 40.670 42.059 -0.116 0.000 0.890 353 L HN 0.550 nan 8.230 nan 0.000 0.431 354 E N -1.448 118.760 120.200 0.013 0.000 2.065 354 E HA -0.321 4.029 4.350 0.000 0.000 0.201 354 E C 2.098 178.736 176.600 0.063 0.000 1.016 354 E CA 1.862 58.276 56.400 0.023 0.000 0.818 354 E CB -0.450 29.274 29.700 0.040 0.000 0.749 354 E HN 0.445 nan 8.360 nan 0.000 0.453 355 F N 1.397 121.357 119.950 0.017 0.000 2.095 355 F HA -0.198 4.329 4.527 0.000 0.000 0.298 355 F C 2.199 178.043 175.800 0.075 0.000 1.104 355 F CA 1.541 59.571 58.000 0.050 0.000 1.232 355 F CB -0.410 38.635 39.000 0.075 0.000 0.987 355 F HN -0.034 nan 8.300 nan 0.000 0.475 356 A N 0.514 123.329 122.820 -0.009 0.000 1.933 356 A HA -0.208 4.112 4.320 0.000 0.000 0.218 356 A C 2.214 179.804 177.584 0.009 0.000 1.175 356 A CA 1.938 53.965 52.037 -0.018 0.000 0.628 356 A CB -0.691 18.480 19.000 0.284 0.000 0.814 356 A HN 0.538 nan 8.150 nan 0.000 0.444 357 K N -0.467 119.927 120.400 -0.010 0.000 2.155 357 K HA -0.085 4.235 4.320 0.000 0.000 0.203 357 K C 2.108 178.678 176.600 -0.049 0.000 1.052 357 K CA 1.373 57.663 56.287 0.006 0.000 0.948 357 K CB -0.072 32.385 32.500 -0.072 0.000 0.728 357 K HN 0.539 nan 8.250 nan 0.000 0.448 358 K N 1.203 121.529 120.400 -0.123 0.000 2.167 358 K HA -0.102 4.218 4.320 0.000 0.000 0.203 358 K C 2.025 178.508 176.600 -0.195 0.000 1.052 358 K CA 0.940 57.148 56.287 -0.132 0.000 0.956 358 K CB 0.294 32.730 32.500 -0.106 0.000 0.735 358 K HN -0.025 nan 8.250 nan 0.000 0.451 359 E N -0.013 119.965 120.200 -0.369 0.000 2.086 359 E HA -0.062 4.288 4.350 0.000 0.000 0.190 359 E C 1.091 177.585 176.600 -0.177 0.000 0.975 359 E CA 1.210 57.395 56.400 -0.358 0.000 0.813 359 E CB 0.266 29.530 29.700 -0.726 0.000 0.768 359 E HN 0.530 nan 8.360 nan 0.000 0.457 360 G N 1.218 109.938 108.800 -0.134 0.000 2.184 360 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 360 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 360 G C 0.702 175.557 174.900 -0.074 0.000 0.975 360 G CA 0.626 45.686 45.100 -0.067 0.000 0.642 360 G HN 0.345 nan 8.290 nan 0.000 0.536 361 N N 0.324 118.977 118.700 -0.078 0.000 2.241 361 N HA 0.128 4.868 4.740 0.000 0.000 0.238 361 N C -0.346 175.132 175.510 -0.052 0.000 1.244 361 N CA 0.321 53.337 53.050 -0.056 0.000 0.880 361 N CB 1.049 39.519 38.487 -0.030 0.000 1.179 361 N HN 0.317 nan 8.380 nan 0.000 0.513 362 T N 1.561 116.083 114.554 -0.054 0.000 2.824 362 T HA 0.346 4.696 4.350 0.000 0.000 0.280 362 T C -0.334 174.345 174.700 -0.035 0.000 0.995 362 T CA -0.429 61.659 62.100 -0.019 0.000 1.009 362 T CB 2.044 70.972 68.868 0.100 0.000 0.955 362 T HN -0.015 nan 8.240 nan 0.000 0.452 363 L N 5.149 126.350 121.223 -0.037 0.000 2.265 363 L HA 0.645 4.985 4.340 0.000 0.000 0.289 363 L C -0.957 175.915 176.870 0.004 0.000 1.033 363 L CA -0.353 54.464 54.840 -0.038 0.000 0.814 363 L CB 0.671 42.718 42.059 -0.020 0.000 1.203 363 L HN 0.417 nan 8.230 nan 0.000 0.423 364 V N 6.862 126.808 119.914 0.053 0.000 2.459 364 V HA 0.546 4.667 4.120 0.000 0.000 0.295 364 V C 0.033 176.144 176.094 0.028 0.000 1.029 364 V CA -0.418 61.924 62.300 0.070 0.000 0.874 364 V CB 1.590 33.512 31.823 0.166 0.000 0.985 364 V HN 0.647 nan 8.190 nan 0.000 0.438 365 I N 4.582 125.134 120.570 -0.030 0.000 2.499 365 I HA 0.542 4.712 4.170 0.000 0.000 0.288 365 I C -1.037 175.007 176.117 -0.121 0.000 1.048 365 I CA -0.802 60.454 61.300 -0.073 0.000 1.062 365 I CB 2.354 40.299 38.000 -0.092 0.000 1.238 365 I HN 0.259 nan 8.210 nan 0.000 0.426 366 V N 4.890 124.725 119.914 -0.131 0.000 2.444 366 V HA 0.668 4.788 4.120 0.000 0.000 0.294 366 V C -0.114 175.857 176.094 -0.204 0.000 1.022 366 V CA -0.169 62.033 62.300 -0.162 0.000 0.850 366 V CB 1.740 33.484 31.823 -0.132 0.000 0.992 366 V HN 0.916 nan 8.190 nan 0.000 0.426 367 T N 2.876 117.279 114.554 -0.252 0.000 2.606 367 T HA 0.892 5.242 4.350 0.000 0.000 0.289 367 T C -1.326 173.225 174.700 -0.248 0.000 1.113 367 T CA 0.391 62.319 62.100 -0.288 0.000 1.106 367 T CB 1.833 70.434 68.868 -0.446 0.000 1.611 367 T HN 1.107 nan 8.240 nan 0.000 0.471 368 A N 0.261 122.955 122.820 -0.210 0.000 2.593 368 A HA 0.664 4.984 4.320 0.000 0.000 0.290 368 A C 0.076 177.620 177.584 -0.066 0.000 1.126 368 A CA 0.215 52.148 52.037 -0.173 0.000 0.695 368 A CB 1.158 20.047 19.000 -0.186 0.000 1.290 368 A HN 0.834 nan 8.150 nan 0.000 0.414 369 D N -0.617 119.743 120.400 -0.066 0.000 2.213 369 D HA 0.144 4.784 4.640 0.000 0.000 0.205 369 D C 0.499 176.742 176.300 -0.095 0.000 0.961 369 D CA 1.933 56.043 54.000 0.183 0.000 0.853 369 D CB -0.269 40.763 40.800 0.388 0.000 0.967 369 D HN 0.841 nan 8.370 nan 0.000 0.496 370 H N -2.426 116.492 119.070 -0.253 0.000 2.932 370 H HA 0.721 5.277 4.556 0.000 0.000 0.307 370 H C -1.369 173.776 175.328 -0.303 0.000 1.391 370 H CA -0.892 54.813 56.048 -0.571 0.000 1.130 370 H CB 0.781 30.345 29.762 -0.329 0.000 1.836 370 H HN 0.079 nan 8.280 nan 0.000 0.522 371 A N 0.486 123.316 122.820 0.018 0.000 2.271 371 A HA 0.542 4.862 4.320 0.000 0.000 0.288 371 A C -0.510 177.213 177.584 0.232 0.000 1.094 371 A CA -0.206 51.905 52.037 0.124 0.000 0.828 371 A CB 0.488 19.613 19.000 0.207 0.000 1.091 371 A HN 0.777 nan 8.150 nan 0.000 0.493 372 H N -1.304 117.826 119.070 0.100 0.000 3.436 372 H HA 0.678 5.234 4.556 0.000 0.000 0.312 372 H C 1.197 176.579 175.328 0.090 0.000 1.675 372 H CA 0.212 56.319 56.048 0.098 0.000 1.361 372 H CB 1.613 31.383 29.762 0.013 0.000 1.731 372 H HN 0.591 nan 8.280 nan 0.000 0.732 373 A N 0.186 123.266 122.820 0.434 0.000 1.878 373 A HA 0.005 4.325 4.320 0.000 0.000 0.213 373 A C 0.852 178.456 177.584 0.033 0.000 1.192 373 A CA 0.964 53.145 52.037 0.241 0.000 0.619 373 A CB -0.926 18.271 19.000 0.328 0.000 0.837 373 A HN 0.607 nan 8.150 nan 0.000 0.446 374 S N 0.270 115.904 115.700 -0.110 0.000 2.642 374 S HA 0.144 4.614 4.470 0.000 0.000 0.308 374 S C -0.244 174.217 174.600 -0.231 0.000 1.255 374 S CA 0.136 58.076 58.200 -0.433 0.000 1.057 374 S CB 0.106 63.075 63.200 -0.385 0.000 0.785 374 S HN 0.525 nan 8.310 nan 0.000 0.500 375 Q N 2.082 121.716 119.800 -0.275 0.000 2.372 375 Q HA 0.534 4.874 4.340 0.000 0.000 0.273 375 Q C -0.875 175.053 176.000 -0.120 0.000 1.078 375 Q CA -0.669 55.055 55.803 -0.132 0.000 0.806 375 Q CB 2.103 30.794 28.738 -0.079 0.000 1.332 375 Q HN 0.788 nan 8.270 nan 0.000 0.435 376 I N 3.329 123.864 120.570 -0.057 0.000 2.304 376 I HA 0.337 4.507 4.170 0.000 0.000 0.291 376 I C -0.047 176.061 176.117 -0.015 0.000 1.018 376 I CA -0.634 60.648 61.300 -0.029 0.000 1.260 376 I CB 0.708 38.705 38.000 -0.004 0.000 1.390 376 I HN 0.311 nan 8.210 nan 0.000 0.475 377 V N 3.047 122.955 119.914 -0.010 0.000 3.141 377 V HA 0.828 4.948 4.120 0.000 0.000 0.312 377 V C 0.222 176.320 176.094 0.007 0.000 1.157 377 V CA -1.134 61.166 62.300 0.000 0.000 1.041 377 V CB 1.536 33.360 31.823 0.002 0.000 1.071 377 V HN 0.740 nan 8.190 nan 0.000 0.441 378 A N 2.361 125.186 122.820 0.008 0.000 2.561 378 A HA 0.427 4.747 4.320 0.000 0.000 0.234 378 A C -0.793 176.796 177.584 0.008 0.000 1.055 378 A CA -0.130 51.911 52.037 0.007 0.000 0.756 378 A CB -0.443 18.560 19.000 0.005 0.000 0.986 378 A HN 0.897 nan 8.150 nan 0.000 0.505 379 P HA -0.182 nan 4.420 nan 0.000 0.219 379 P C 0.561 177.860 177.300 -0.001 0.000 1.146 379 P CA 1.644 64.749 63.100 0.008 0.000 0.808 379 P CB 0.028 31.732 31.700 0.007 0.000 0.779 380 D N -1.466 118.930 120.400 -0.006 0.000 2.339 380 D HA -0.018 4.622 4.640 0.000 0.000 0.217 380 D C 0.058 176.345 176.300 -0.021 0.000 1.050 380 D CA 0.102 54.091 54.000 -0.017 0.000 0.856 380 D CB -0.940 39.851 40.800 -0.016 0.000 0.922 380 D HN -0.018 nan 8.370 nan 0.000 0.518 381 T N 1.368 115.917 114.554 -0.008 0.000 2.933 381 T HA -0.037 4.313 4.350 0.000 0.000 0.306 381 T C 0.226 174.920 174.700 -0.010 0.000 1.045 381 T CA 0.409 62.508 62.100 -0.001 0.000 1.143 381 T CB 0.979 69.855 68.868 0.013 0.000 1.003 381 T HN 0.052 nan 8.240 nan 0.000 0.540 382 K N 2.218 122.615 120.400 -0.004 0.000 2.419 382 K HA 0.550 4.870 4.320 0.000 0.000 0.244 382 K C -0.488 176.161 176.600 0.081 0.000 1.045 382 K CA -0.393 55.890 56.287 -0.007 0.000 1.004 382 K CB 0.645 33.117 32.500 -0.046 0.000 1.376 382 K HN 0.711 nan 8.250 nan 0.000 0.460 383 A N 3.180 126.071 122.820 0.118 0.000 2.320 383 A HA 0.524 4.844 4.320 0.000 0.000 0.334 383 A C -1.748 175.950 177.584 0.190 0.000 1.147 383 A CA -1.343 50.774 52.037 0.132 0.000 0.820 383 A CB 0.543 19.606 19.000 0.106 0.000 1.218 383 A HN 0.514 nan 8.150 nan 0.000 0.482 384 P HA -0.001 nan 4.420 nan 0.000 0.222 384 P C 1.007 178.475 177.300 0.279 0.000 1.153 384 P CA 1.460 64.719 63.100 0.264 0.000 0.798 384 P CB 0.180 31.970 31.700 0.150 0.000 0.796 385 G N 0.385 109.312 108.800 0.211 0.000 2.666 385 G HA2 0.457 4.417 3.960 0.000 0.000 0.207 385 G HA3 0.457 4.417 3.960 0.000 0.000 0.207 385 G C -0.325 174.722 174.900 0.246 0.000 1.481 385 G CA -0.625 44.595 45.100 0.199 0.000 1.071 385 G HN 0.045 nan 8.290 nan 0.000 0.572 386 L N 0.774 122.130 121.223 0.223 0.000 2.334 386 L HA 0.551 4.891 4.340 0.000 0.000 0.277 386 L C 0.332 177.354 176.870 0.253 0.000 1.075 386 L CA -0.526 54.447 54.840 0.223 0.000 0.804 386 L CB 1.474 43.639 42.059 0.177 0.000 1.174 386 L HN 0.695 nan 8.230 nan 0.000 0.438 387 T N 0.109 114.782 114.554 0.199 0.000 2.864 387 T HA 0.632 4.982 4.350 0.000 0.000 0.299 387 T C -0.997 173.792 174.700 0.147 0.000 1.166 387 T CA -0.903 61.298 62.100 0.169 0.000 1.007 387 T CB 2.620 71.555 68.868 0.111 0.000 1.219 387 T HN 0.647 nan 8.240 nan 0.000 0.506 388 Q N -0.234 119.644 119.800 0.129 0.000 2.503 388 Q HA 0.596 4.936 4.340 0.000 0.000 0.268 388 Q C -2.136 173.921 176.000 0.094 0.000 0.982 388 Q CA -0.911 54.958 55.803 0.110 0.000 0.907 388 Q CB 1.909 30.725 28.738 0.130 0.000 1.467 388 Q HN 1.230 nan 8.270 nan 0.000 0.394 389 A N 3.133 126.001 122.820 0.080 0.000 2.312 389 A HA 0.817 5.137 4.320 0.000 0.000 0.326 389 A C -1.396 176.247 177.584 0.099 0.000 1.172 389 A CA -0.388 51.694 52.037 0.076 0.000 0.821 389 A CB 0.612 19.644 19.000 0.054 0.000 1.166 389 A HN 0.520 nan 8.150 nan 0.000 0.493 390 L N 1.888 123.186 121.223 0.125 0.000 2.401 390 L HA 0.399 4.739 4.340 0.000 0.000 0.266 390 L C -0.450 176.516 176.870 0.161 0.000 0.991 390 L CA -0.639 54.318 54.840 0.194 0.000 0.818 390 L CB 2.039 44.283 42.059 0.309 0.000 1.321 390 L HN 0.590 nan 8.230 nan 0.000 0.413 391 N N 1.283 120.067 118.700 0.140 0.000 2.406 391 N HA 0.276 5.016 4.740 0.000 0.000 0.251 391 N C -0.023 175.406 175.510 -0.136 0.000 1.069 391 N CA -0.170 52.889 53.050 0.015 0.000 0.947 391 N CB 1.426 39.913 38.487 -0.001 0.000 1.111 391 N HN 0.789 nan 8.380 nan 0.000 0.497 392 T N -1.309 113.140 114.554 -0.175 0.000 2.814 392 T HA 0.184 4.535 4.350 0.000 0.000 0.284 392 T C 1.252 175.759 174.700 -0.321 0.000 0.998 392 T CA -0.444 61.442 62.100 -0.357 0.000 0.935 392 T CB 1.437 70.210 68.868 -0.159 0.000 1.167 392 T HN 0.338 nan 8.240 nan 0.000 0.545 393 K N -0.307 119.911 120.400 -0.304 0.000 2.288 393 K HA -0.082 4.238 4.320 0.000 0.000 0.201 393 K C 0.984 177.510 176.600 -0.123 0.000 1.048 393 K CA 0.988 57.157 56.287 -0.197 0.000 0.956 393 K CB -0.194 32.215 32.500 -0.153 0.000 0.746 393 K HN 0.527 nan 8.250 nan 0.000 0.461 394 D N -0.237 120.099 120.400 -0.106 0.000 2.363 394 D HA -0.012 4.628 4.640 0.000 0.000 0.220 394 D C 0.955 177.217 176.300 -0.063 0.000 0.994 394 D CA 1.008 54.966 54.000 -0.070 0.000 0.890 394 D CB 0.335 41.102 40.800 -0.056 0.000 0.906 394 D HN 0.458 nan 8.370 nan 0.000 0.530 395 G N 0.358 109.112 108.800 -0.077 0.000 2.143 395 G HA2 -0.159 3.801 3.960 0.000 0.000 0.248 395 G HA3 -0.159 3.801 3.960 0.000 0.000 0.248 395 G C 0.352 175.225 174.900 -0.045 0.000 0.991 395 G CA 0.338 45.402 45.100 -0.060 0.000 0.689 395 G HN 0.650 nan 8.290 nan 0.000 0.522 396 A N -1.054 121.739 122.820 -0.045 0.000 2.354 396 A HA 0.902 5.222 4.320 0.000 0.000 0.321 396 A C 0.171 177.745 177.584 -0.016 0.000 1.125 396 A CA -0.252 51.769 52.037 -0.026 0.000 0.799 396 A CB 1.967 20.954 19.000 -0.022 0.000 1.293 396 A HN 1.084 nan 8.150 nan 0.000 0.452 397 V N 1.731 121.645 119.914 0.000 0.000 2.686 397 V HA 0.496 4.616 4.120 0.000 0.000 0.295 397 V C 0.170 176.282 176.094 0.030 0.000 1.057 397 V CA -0.065 62.247 62.300 0.019 0.000 1.012 397 V CB 1.323 33.158 31.823 0.019 0.000 1.006 397 V HN 0.903 nan 8.190 nan 0.000 0.477 398 M N 4.869 124.503 119.600 0.057 0.000 2.267 398 M HA 0.590 5.070 4.480 0.000 0.000 0.289 398 M C -1.833 174.509 176.300 0.071 0.000 1.043 398 M CA -0.418 54.920 55.300 0.064 0.000 0.928 398 M CB 1.886 34.540 32.600 0.090 0.000 1.613 398 M HN 0.414 nan 8.290 nan 0.000 0.450 399 V N 5.988 125.932 119.914 0.049 0.000 2.472 399 V HA 0.543 4.663 4.120 0.000 0.000 0.290 399 V C -0.266 175.844 176.094 0.027 0.000 1.037 399 V CA -0.411 61.916 62.300 0.046 0.000 0.908 399 V CB 1.912 33.755 31.823 0.034 0.000 0.985 399 V HN 0.931 nan 8.190 nan 0.000 0.454 400 M N 3.405 123.022 119.600 0.027 0.000 2.383 400 M HA 0.491 4.971 4.480 0.000 0.000 0.325 400 M C -0.416 175.840 176.300 -0.074 0.000 1.092 400 M CA -0.139 55.129 55.300 -0.053 0.000 0.961 400 M CB 2.169 34.737 32.600 -0.052 0.000 1.672 400 M HN 0.626 nan 8.290 nan 0.000 0.438 401 S N 1.922 117.506 115.700 -0.192 0.000 2.513 401 S HA 0.713 5.183 4.470 0.000 0.000 0.299 401 S C -1.848 172.568 174.600 -0.306 0.000 1.087 401 S CA -0.458 57.674 58.200 -0.113 0.000 1.012 401 S CB 0.842 64.026 63.200 -0.026 0.000 1.044 401 S HN 0.527 nan 8.310 nan 0.000 0.485 402 Y N 1.760 122.093 120.300 0.054 0.000 2.363 402 Y HA 0.536 5.086 4.550 0.000 0.000 0.325 402 Y C 0.895 176.837 175.900 0.069 0.000 0.984 402 Y CA -0.732 57.401 58.100 0.055 0.000 1.248 402 Y CB 1.950 40.435 38.460 0.043 0.000 1.116 402 Y HN 0.822 nan 8.280 nan 0.000 0.470 403 G N 1.657 110.560 108.800 0.172 0.000 4.552 403 G HA2 -0.006 3.954 3.960 0.000 0.000 0.281 403 G HA3 -0.006 3.954 3.960 0.000 0.000 0.281 403 G C 0.044 175.014 174.900 0.117 0.000 1.037 403 G CA -0.489 44.695 45.100 0.140 0.000 0.806 403 G HN 0.565 nan 8.290 nan 0.000 0.495 404 N N -0.468 118.312 118.700 0.134 0.000 2.214 404 N HA 0.212 4.952 4.740 0.000 0.000 0.214 404 N C -0.049 175.524 175.510 0.105 0.000 1.132 404 N CA -0.334 52.784 53.050 0.114 0.000 0.856 404 N CB 0.953 39.514 38.487 0.125 0.000 1.020 404 N HN 0.059 nan 8.380 nan 0.000 0.509 405 S N -0.752 115.010 115.700 0.103 0.000 2.543 405 S HA 0.294 4.764 4.470 0.000 0.000 0.273 405 S C -0.468 174.168 174.600 0.059 0.000 1.152 405 S CA -0.553 57.696 58.200 0.082 0.000 0.910 405 S CB 1.352 64.612 63.200 0.101 0.000 1.105 405 S HN 0.144 nan 8.310 nan 0.000 0.465 406 E N 1.268 121.488 120.200 0.034 0.000 2.447 406 E HA 0.127 4.477 4.350 0.000 0.000 0.195 406 E C 0.062 176.665 176.600 0.005 0.000 1.028 406 E CA 0.175 56.581 56.400 0.010 0.000 0.876 406 E CB 0.339 30.036 29.700 -0.005 0.000 0.885 406 E HN 0.569 nan 8.360 nan 0.000 0.500 407 E N 0.325 120.536 120.200 0.018 0.000 2.620 407 E HA -0.003 4.348 4.350 0.000 0.000 0.255 407 E C 0.103 176.714 176.600 0.017 0.000 1.346 407 E CA 0.175 56.582 56.400 0.012 0.000 1.013 407 E CB 0.438 30.146 29.700 0.013 0.000 1.131 407 E HN -0.083 nan 8.360 nan 0.000 0.608 408 D N -0.869 119.538 120.400 0.011 0.000 2.363 408 D HA 0.058 4.698 4.640 0.000 0.000 0.226 408 D C -0.353 175.964 176.300 0.029 0.000 1.020 408 D CA 0.503 54.510 54.000 0.011 0.000 0.892 408 D CB 0.265 41.064 40.800 -0.001 0.000 0.900 408 D HN 0.035 nan 8.370 nan 0.000 0.531 409 S N 0.236 115.969 115.700 0.055 0.000 2.594 409 S HA 0.224 4.694 4.470 0.000 0.000 0.296 409 S C -0.936 173.785 174.600 0.201 0.000 1.124 409 S CA -0.928 57.344 58.200 0.121 0.000 1.011 409 S CB 0.871 64.111 63.200 0.068 0.000 1.016 409 S HN -0.194 nan 8.310 nan 0.000 0.485 410 Q N 3.252 123.220 119.800 0.279 0.000 2.304 410 Q HA 0.272 4.612 4.340 0.000 0.000 0.260 410 Q C 0.218 176.491 176.000 0.455 0.000 0.965 410 Q CA 0.016 55.999 55.803 0.300 0.000 0.898 410 Q CB 0.703 29.589 28.738 0.247 0.000 1.196 410 Q HN 0.676 nan 8.270 nan 0.000 0.402 411 E N 1.861 122.251 120.200 0.317 0.000 2.392 411 E HA 0.087 4.437 4.350 0.000 0.000 0.259 411 E C -0.044 176.710 176.600 0.256 0.000 1.108 411 E CA -0.147 56.405 56.400 0.253 0.000 0.916 411 E CB 0.624 30.407 29.700 0.140 0.000 0.989 411 E HN 0.496 nan 8.360 nan 0.000 0.432 412 H N -0.099 118.902 119.070 -0.115 0.000 2.639 412 H HA 0.173 4.729 4.556 0.000 0.000 0.373 412 H C 0.410 175.732 175.328 -0.009 0.000 1.372 412 H CA -0.157 55.716 56.048 -0.291 0.000 1.448 412 H CB 0.912 30.409 29.762 -0.441 0.000 1.544 412 H HN 0.488 nan 8.280 nan 0.000 0.615 413 T N -2.494 112.185 114.554 0.208 0.000 2.901 413 T HA 0.370 4.720 4.350 0.000 0.000 0.293 413 T C 0.912 175.775 174.700 0.271 0.000 1.084 413 T CA -0.577 61.647 62.100 0.207 0.000 1.008 413 T CB 1.606 70.582 68.868 0.181 0.000 1.170 413 T HN 0.628 nan 8.240 nan 0.000 0.509 414 G N 0.098 109.040 108.800 0.236 0.000 3.088 414 G HA2 0.252 4.212 3.960 0.000 0.000 0.217 414 G HA3 0.252 4.212 3.960 0.000 0.000 0.217 414 G C 0.560 175.578 174.900 0.197 0.000 1.159 414 G CA -0.027 45.228 45.100 0.258 0.000 0.760 414 G HN 0.889 nan 8.290 nan 0.000 0.550 415 S N 0.917 116.746 115.700 0.214 0.000 2.552 415 S HA 0.141 4.611 4.470 0.000 0.000 0.289 415 S C 0.985 175.750 174.600 0.275 0.000 1.304 415 S CA -0.448 57.861 58.200 0.182 0.000 1.063 415 S CB 0.284 63.578 63.200 0.157 0.000 0.848 415 S HN 0.621 nan 8.310 nan 0.000 0.499 416 Q N 4.470 124.381 119.800 0.185 0.000 2.432 416 Q HA 0.376 4.716 4.340 0.000 0.000 0.264 416 Q C 0.016 176.189 176.000 0.289 0.000 1.035 416 Q CA -0.322 55.629 55.803 0.248 0.000 0.908 416 Q CB 0.262 29.104 28.738 0.172 0.000 1.280 416 Q HN 0.621 nan 8.270 nan 0.000 0.455 417 L N -1.594 119.836 121.223 0.346 0.000 2.322 417 L HA 0.624 4.964 4.340 0.000 0.000 0.252 417 L C -0.488 176.440 176.870 0.096 0.000 1.055 417 L CA -1.295 53.663 54.840 0.196 0.000 0.849 417 L CB 1.605 43.754 42.059 0.149 0.000 1.446 417 L HN 0.865 nan 8.230 nan 0.000 0.416 418 R N 1.020 121.525 120.500 0.009 0.000 2.570 418 R HA 0.452 4.792 4.340 0.000 0.000 0.277 418 R C -1.064 175.116 176.300 -0.200 0.000 1.039 418 R CA 0.053 56.116 56.100 -0.061 0.000 1.065 418 R CB 0.505 30.781 30.300 -0.040 0.000 0.964 418 R HN 0.778 nan 8.270 nan 0.000 0.428 419 I N 2.847 123.279 120.570 -0.229 0.000 2.534 419 I HA 0.509 4.679 4.170 0.000 0.000 0.288 419 I C -1.491 174.522 176.117 -0.172 0.000 1.077 419 I CA -0.415 60.682 61.300 -0.338 0.000 1.051 419 I CB 1.885 39.555 38.000 -0.551 0.000 1.234 419 I HN 0.782 nan 8.210 nan 0.000 0.425 420 A N 5.680 128.415 122.820 -0.143 0.000 2.435 420 A HA 1.004 5.325 4.320 0.000 0.000 0.304 420 A C -1.315 176.240 177.584 -0.049 0.000 1.064 420 A CA -0.223 51.773 52.037 -0.068 0.000 0.727 420 A CB 1.824 20.799 19.000 -0.041 0.000 1.284 420 A HN 1.047 nan 8.150 nan 0.000 0.415 421 A N 0.205 123.023 122.820 -0.003 0.000 2.594 421 A HA 0.809 5.129 4.320 0.000 0.000 0.291 421 A C -1.782 175.855 177.584 0.089 0.000 1.105 421 A CA -0.429 51.621 52.037 0.022 0.000 0.694 421 A CB 1.265 20.260 19.000 -0.008 0.000 1.291 421 A HN 1.938 nan 8.150 nan 0.000 0.410 422 Y N 0.099 120.387 120.300 -0.019 0.000 2.470 422 Y HA 0.604 5.154 4.550 0.000 0.000 0.341 422 Y C 0.221 176.115 175.900 -0.011 0.000 1.021 422 Y CA 0.423 58.516 58.100 -0.012 0.000 1.025 422 Y CB 1.657 40.112 38.460 -0.009 0.000 1.266 422 Y HN 2.364 nan 8.280 nan 0.000 0.448 423 G N 4.254 112.430 108.800 -1.040 0.000 2.483 423 G HA2 -0.082 3.878 3.960 0.000 0.000 0.521 423 G HA3 -0.082 3.878 3.960 0.000 0.000 0.521 423 G C -3.207 171.495 174.900 -0.329 0.000 1.278 423 G CA -1.064 43.615 45.100 -0.701 0.000 0.965 423 G HN 0.554 nan 8.290 nan 0.000 0.504 424 P HA 0.327 nan 4.420 nan 0.000 0.267 424 P C 0.242 177.528 177.300 -0.024 0.000 1.205 424 P CA 0.757 63.776 63.100 -0.135 0.000 0.765 424 P CB 0.105 31.783 31.700 -0.037 0.000 0.828 425 H N 0.869 119.890 119.070 -0.080 0.000 3.237 425 H HA -0.206 4.351 4.556 0.000 0.000 0.231 425 H C 1.135 176.433 175.328 -0.051 0.000 1.148 425 H CA 0.831 56.846 56.048 -0.054 0.000 1.155 425 H CB -1.724 28.012 29.762 -0.043 0.000 1.210 425 H HN 0.562 nan 8.280 nan 0.000 0.317 426 A N 0.712 123.519 122.820 -0.021 0.000 2.119 426 A HA 0.264 4.584 4.320 0.000 0.000 0.217 426 A C 2.462 180.041 177.584 -0.009 0.000 1.153 426 A CA 1.314 53.337 52.037 -0.023 0.000 0.692 426 A CB -0.318 18.640 19.000 -0.070 0.000 0.799 426 A HN 0.528 nan 8.150 nan 0.000 0.458 427 A N 0.225 123.034 122.820 -0.017 0.000 2.172 427 A HA -0.101 4.219 4.320 0.000 0.000 0.216 427 A C 1.495 179.092 177.584 0.021 0.000 1.154 427 A CA 1.157 53.191 52.037 -0.005 0.000 0.701 427 A CB -0.454 18.534 19.000 -0.020 0.000 0.789 427 A HN 0.524 nan 8.150 nan 0.000 0.465 428 N N -0.425 118.300 118.700 0.041 0.000 2.461 428 N HA 0.024 4.764 4.740 0.000 0.000 0.188 428 N C 0.990 176.536 175.510 0.060 0.000 1.134 428 N CA 0.501 53.588 53.050 0.061 0.000 0.878 428 N CB 0.592 39.131 38.487 0.086 0.000 0.972 428 N HN 0.292 nan 8.380 nan 0.000 0.456 429 V N 0.286 120.223 119.914 0.038 0.000 3.590 429 V HA 0.082 4.202 4.120 0.000 0.000 0.265 429 V C 0.730 176.838 176.094 0.023 0.000 1.239 429 V CA 0.274 62.589 62.300 0.024 0.000 1.117 429 V CB 0.589 32.406 31.823 -0.010 0.000 0.818 429 V HN -0.105 nan 8.190 nan 0.000 0.451 430 V N 1.004 120.934 119.914 0.027 0.000 2.775 430 V HA 0.667 4.787 4.120 0.000 0.000 0.299 430 V C 0.987 177.105 176.094 0.040 0.000 1.062 430 V CA 0.745 63.061 62.300 0.027 0.000 1.063 430 V CB 0.176 32.012 31.823 0.022 0.000 0.994 430 V HN 0.615 nan 8.190 nan 0.000 0.483 431 G N 3.131 111.956 108.800 0.041 0.000 2.584 431 G HA2 -0.116 3.844 3.960 0.000 0.000 0.229 431 G HA3 -0.116 3.844 3.960 0.000 0.000 0.229 431 G C -0.890 174.051 174.900 0.069 0.000 1.320 431 G CA -0.014 45.116 45.100 0.050 0.000 0.891 431 G HN 1.115 nan 8.290 nan 0.000 0.573 432 L N 1.583 122.852 121.223 0.077 0.000 2.292 432 L HA 0.792 5.132 4.340 0.000 0.000 0.284 432 L C 1.051 177.992 176.870 0.118 0.000 1.065 432 L CA 1.223 56.124 54.840 0.102 0.000 0.806 432 L CB 1.392 43.504 42.059 0.089 0.000 1.175 432 L HN 1.647 nan 8.230 nan 0.000 0.431 433 T N 0.240 114.893 114.554 0.164 0.000 2.647 433 T HA 0.587 4.937 4.350 0.000 0.000 0.295 433 T C -1.228 173.591 174.700 0.198 0.000 1.126 433 T CA -0.791 61.413 62.100 0.173 0.000 1.040 433 T CB 1.273 70.254 68.868 0.188 0.000 1.472 433 T HN 0.572 nan 8.240 nan 0.000 0.500 434 D N -1.367 119.134 120.400 0.168 0.000 2.490 434 D HA 0.359 4.999 4.640 0.000 0.000 0.232 434 D C 1.025 177.345 176.300 0.033 0.000 1.053 434 D CA -0.634 53.402 54.000 0.060 0.000 0.914 434 D CB 2.303 43.123 40.800 0.032 0.000 1.431 434 D HN 0.649 nan 8.370 nan 0.000 0.483 435 Q N 0.028 119.677 119.800 -0.252 0.000 2.197 435 Q HA -0.176 4.164 4.340 0.000 0.000 0.207 435 Q C 1.473 177.542 176.000 0.115 0.000 0.984 435 Q CA 2.239 57.909 55.803 -0.222 0.000 0.869 435 Q CB 0.028 28.575 28.738 -0.317 0.000 0.906 435 Q HN 0.725 nan 8.270 nan 0.000 0.426 436 T N -2.382 112.224 114.554 0.085 0.000 2.904 436 T HA -0.107 4.243 4.350 0.000 0.000 0.267 436 T C 1.295 176.228 174.700 0.388 0.000 1.059 436 T CA 1.064 63.285 62.100 0.203 0.000 1.137 436 T CB -0.192 68.766 68.868 0.150 0.000 0.879 436 T HN 0.209 nan 8.240 nan 0.000 0.467 437 D N 1.237 121.822 120.400 0.308 0.000 2.123 437 D HA -0.074 4.567 4.640 0.000 0.000 0.196 437 D C 2.045 178.538 176.300 0.323 0.000 0.992 437 D CA 0.980 55.175 54.000 0.326 0.000 0.833 437 D CB -0.276 40.655 40.800 0.218 0.000 0.954 437 D HN 0.260 nan 8.370 nan 0.000 0.455 438 L N 0.640 122.044 121.223 0.302 0.000 2.043 438 L HA -0.207 4.133 4.340 0.000 0.000 0.212 438 L C 2.205 179.193 176.870 0.197 0.000 1.075 438 L CA 1.438 56.428 54.840 0.248 0.000 0.752 438 L CB -0.854 41.388 42.059 0.305 0.000 0.891 438 L HN -0.026 nan 8.230 nan 0.000 0.432 439 F N -0.789 119.232 119.950 0.118 0.000 2.091 439 F HA -0.327 4.200 4.527 0.000 0.000 0.299 439 F C 2.110 177.797 175.800 -0.189 0.000 1.103 439 F CA 1.943 59.908 58.000 -0.059 0.000 1.228 439 F CB -0.709 38.160 39.000 -0.219 0.000 0.984 439 F HN 0.167 nan 8.300 nan 0.000 0.477 440 Y N 0.196 120.492 120.300 -0.007 0.000 2.293 440 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 440 Y C 2.687 178.495 175.900 -0.154 0.000 1.137 440 Y CA 1.777 59.809 58.100 -0.113 0.000 1.202 440 Y CB -1.269 37.235 38.460 0.074 0.000 0.990 440 Y HN 0.031 nan 8.280 nan 0.000 0.537 441 T N -0.093 114.482 114.554 0.035 0.000 2.821 441 T HA -0.164 4.186 4.350 0.000 0.000 0.267 441 T C 1.857 176.493 174.700 -0.107 0.000 1.046 441 T CA 1.482 63.582 62.100 -0.001 0.000 1.139 441 T CB -0.236 68.668 68.868 0.060 0.000 0.871 441 T HN 0.309 nan 8.240 nan 0.000 0.454 442 M N 0.472 119.978 119.600 -0.157 0.000 2.236 442 M HA 0.050 4.530 4.480 0.000 0.000 0.266 442 M C 2.401 178.532 176.300 -0.282 0.000 1.070 442 M CA 1.173 56.368 55.300 -0.176 0.000 1.137 442 M CB -0.302 32.230 32.600 -0.113 0.000 1.378 442 M HN 0.067 nan 8.290 nan 0.000 0.426 443 K N 1.085 121.223 120.400 -0.438 0.000 2.032 443 K HA -0.140 4.180 4.320 0.000 0.000 0.209 443 K C 1.912 178.355 176.600 -0.262 0.000 1.048 443 K CA 1.678 57.712 56.287 -0.422 0.000 0.927 443 K CB -0.054 32.087 32.500 -0.599 0.000 0.712 443 K HN 0.284 nan 8.250 nan 0.000 0.441 444 A N 0.441 123.120 122.820 -0.236 0.000 2.067 444 A HA 0.084 4.404 4.320 0.000 0.000 0.217 444 A C 2.138 179.458 177.584 -0.441 0.000 1.156 444 A CA 1.283 53.179 52.037 -0.234 0.000 0.683 444 A CB -0.355 18.553 19.000 -0.154 0.000 0.808 444 A HN 0.456 nan 8.150 nan 0.000 0.455 445 A N -0.635 121.867 122.820 -0.531 0.000 1.897 445 A HA 0.094 4.414 4.320 0.000 0.000 0.215 445 A C 1.750 179.162 177.584 -0.287 0.000 1.181 445 A CA 1.312 52.933 52.037 -0.694 0.000 0.620 445 A CB -0.359 18.439 19.000 -0.338 0.000 0.821 445 A HN 0.360 nan 8.150 nan 0.000 0.443 446 L N -0.678 120.428 121.223 -0.195 0.000 2.554 446 L HA 0.180 4.520 4.340 0.000 0.000 0.226 446 L C 1.837 178.649 176.870 -0.098 0.000 1.137 446 L CA 1.104 55.878 54.840 -0.111 0.000 0.863 446 L CB -1.161 40.839 42.059 -0.098 0.000 0.985 446 L HN 0.666 nan 8.230 nan 0.000 0.451 447 G N -0.608 108.115 108.800 -0.129 0.000 2.187 447 G HA2 -0.338 3.622 3.960 0.000 0.000 0.261 447 G HA3 -0.338 3.622 3.960 0.000 0.000 0.261 447 G C 1.034 175.891 174.900 -0.071 0.000 1.000 447 G CA 0.572 45.621 45.100 -0.085 0.000 0.718 447 G HN 0.318 nan 8.290 nan 0.000 0.519 448 L N -0.422 120.742 121.223 -0.098 0.000 2.642 448 L HA 0.219 4.559 4.340 0.000 0.000 0.236 448 L C 1.910 178.739 176.870 -0.068 0.000 1.169 448 L CA 1.161 55.948 54.840 -0.089 0.000 0.851 448 L CB -0.628 41.348 42.059 -0.139 0.000 0.968 448 L HN 0.334 nan 8.230 nan 0.000 0.453 449 K N 0.000 120.364 120.400 -0.060 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 449 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543