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 1sez_1_A DATA FIRST_RESID 13 DATA SEQUENCE AKRVAVIGAG VSGLAAAYKL KIHGLNVTVF EAEGKAGGKL RSVSQDGLIW DATA SEQUENCE DEGANTXTES EGDVTFLIDS LGLREKQQFP LSQNKRYIAR NGTPVLLPSN DATA SEQUENCE PIDLIKSNFL STGSKLQXLL EPILWXXXXX XXXXXSHESV SGFFQRHFGK DATA SEQUENCE EVVDYLIDPF VAGTCGGDPD SLSXHHSFPE LWNLEKRFGS VILGAIRSKL DATA SEQUENCE SXXXXXXXXX XKTSANKKRQ RGSFSFLGGX QTLTDAICKD LREDELRLNS DATA SEQUENCE RVLELSCSCT EDSAIDSWSI ISASPHKRQS EEESFDAVIX TAPLCDVKSX DATA SEQUENCE KIAKRGNPFL LNFIPEVDYV PLSVVITTFK RENVKYPLEG FGVLVPSKEQ DATA SEQUENCE QHGLKTLGTL FSSXXFPDRA PNNVYLYTTF VGGSRNRELA KASRTELKEI DATA SEQUENCE VTSDLKQLLG AEGEPTYVNH LYWSKAFPLY GHNYDSVLDA IDKXEKNLPG DATA SEQUENCE LFYAGNHRGG LSVGKALSSG CNAADLVISY LESVS 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.601 177.584 0.028 0.000 1.274 13 A CA 0.000 52.046 52.037 0.016 0.000 0.836 13 A CB 0.000 19.005 19.000 0.008 0.000 0.831 14 K N 1.557 121.984 120.400 0.044 0.000 2.118 14 K HA 0.638 4.962 4.320 0.007 0.000 0.264 14 K C -0.096 176.559 176.600 0.092 0.000 1.000 14 K CA -0.209 56.119 56.287 0.068 0.000 0.929 14 K CB 1.194 33.737 32.500 0.072 0.000 1.021 14 K HN 0.758 nan 8.250 nan 0.000 0.463 15 R N 0.530 121.113 120.500 0.138 0.000 2.621 15 R HA 0.507 4.851 4.340 0.007 0.000 0.292 15 R C -0.881 175.623 176.300 0.341 0.000 0.969 15 R CA -0.927 55.302 56.100 0.214 0.000 0.887 15 R CB 1.793 32.195 30.300 0.170 0.000 1.180 15 R HN 0.218 nan 8.270 nan 0.000 0.450 16 V N 1.491 121.584 119.914 0.298 0.000 2.487 16 V HA 0.572 4.696 4.120 0.007 0.000 0.298 16 V C 0.029 176.146 176.094 0.038 0.000 1.028 16 V CA -1.083 61.328 62.300 0.186 0.000 0.860 16 V CB 1.641 33.507 31.823 0.072 0.000 0.991 16 V HN 0.921 nan 8.190 nan 0.000 0.427 17 A N 4.052 126.708 122.820 -0.274 0.000 2.331 17 A HA 0.760 5.084 4.320 0.007 0.000 0.283 17 A C -0.453 176.979 177.584 -0.253 0.000 1.142 17 A CA -0.395 51.291 52.037 -0.585 0.000 0.812 17 A CB 0.994 19.351 19.000 -1.071 0.000 1.074 17 A HN 0.799 nan 8.150 nan 0.000 0.497 18 V N 4.698 124.544 119.914 -0.115 0.000 2.380 18 V HA 0.244 4.368 4.120 0.007 0.000 0.286 18 V C -0.413 175.672 176.094 -0.014 0.000 1.015 18 V CA -0.128 62.124 62.300 -0.080 0.000 0.834 18 V CB 1.175 32.965 31.823 -0.054 0.000 1.009 18 V HN 0.749 nan 8.190 nan 0.000 0.428 19 I N 4.878 125.396 120.570 -0.088 0.000 2.337 19 I HA 0.664 4.838 4.170 0.007 0.000 0.291 19 I C 0.847 176.924 176.117 -0.066 0.000 1.046 19 I CA 0.118 61.380 61.300 -0.064 0.000 1.324 19 I CB 0.881 38.792 38.000 -0.149 0.000 1.409 19 I HN 0.812 nan 8.210 nan 0.000 0.494 20 G N 4.486 113.276 108.800 -0.016 0.000 3.367 20 G HA2 0.127 4.091 3.960 0.007 0.000 0.686 20 G HA3 0.127 4.091 3.960 0.007 0.000 0.686 20 G C -0.365 174.516 174.900 -0.031 0.000 1.146 20 G CA -0.379 44.700 45.100 -0.035 0.000 0.913 20 G HN 0.923 nan 8.290 nan 0.000 0.554 21 A N 1.658 124.465 122.820 -0.021 0.000 3.003 21 A HA 0.774 5.098 4.320 0.007 0.000 0.301 21 A C 1.312 178.878 177.584 -0.030 0.000 1.280 21 A CA 1.035 53.057 52.037 -0.025 0.000 0.973 21 A CB -0.203 18.785 19.000 -0.021 0.000 1.110 21 A HN 2.072 nan 8.150 nan 0.000 0.590 22 G N -1.552 107.225 108.800 -0.039 0.000 2.543 22 G HA2 0.359 4.323 3.960 0.007 0.000 0.290 22 G HA3 0.359 4.323 3.960 0.007 0.000 0.290 22 G C 1.090 175.962 174.900 -0.047 0.000 1.310 22 G CA 0.263 45.337 45.100 -0.043 0.000 1.025 22 G HN 0.392 nan 8.290 nan 0.000 0.502 23 V N -0.040 119.844 119.914 -0.050 0.000 2.380 23 V HA -0.188 3.936 4.120 0.007 0.000 0.251 23 V C 2.931 179.002 176.094 -0.039 0.000 1.063 23 V CA 3.077 65.350 62.300 -0.046 0.000 1.055 23 V CB -0.218 31.580 31.823 -0.042 0.000 0.657 23 V HN 0.748 nan 8.190 nan 0.000 0.455 24 S N -0.273 115.400 115.700 -0.045 0.000 2.368 24 S HA -0.071 4.403 4.470 0.007 0.000 0.224 24 S C 1.989 176.557 174.600 -0.054 0.000 1.029 24 S CA 1.739 59.910 58.200 -0.049 0.000 0.988 24 S CB -0.632 62.529 63.200 -0.066 0.000 0.838 24 S HN 0.753 nan 8.310 nan 0.000 0.462 25 G N 1.225 109.988 108.800 -0.061 0.000 2.403 25 G HA2 -0.016 3.948 3.960 0.007 0.000 0.216 25 G HA3 -0.016 3.948 3.960 0.007 0.000 0.216 25 G C 1.423 176.306 174.900 -0.028 0.000 1.154 25 G CA 0.648 45.713 45.100 -0.057 0.000 0.784 25 G HN 0.514 nan 8.290 nan 0.000 0.538 26 L N 0.551 121.762 121.223 -0.021 0.000 2.109 26 L HA 0.027 4.371 4.340 0.007 0.000 0.207 26 L C 3.360 180.253 176.870 0.039 0.000 1.086 26 L CA 0.797 55.638 54.840 0.002 0.000 0.760 26 L CB -0.349 41.696 42.059 -0.023 0.000 0.910 26 L HN 0.294 nan 8.230 nan 0.000 0.437 27 A N 0.321 123.152 122.820 0.017 0.000 1.858 27 A HA -0.171 4.153 4.320 0.007 0.000 0.216 27 A C 2.560 180.187 177.584 0.071 0.000 1.190 27 A CA 1.774 53.840 52.037 0.047 0.000 0.617 27 A CB -0.763 18.245 19.000 0.015 0.000 0.827 27 A HN 0.372 nan 8.150 nan 0.000 0.443 28 A N -0.161 122.667 122.820 0.013 0.000 1.877 28 A HA 0.130 4.454 4.320 0.007 0.000 0.216 28 A C 2.515 180.102 177.584 0.006 0.000 1.186 28 A CA 2.268 54.296 52.037 -0.015 0.000 0.620 28 A CB -1.076 17.891 19.000 -0.055 0.000 0.822 28 A HN 1.119 nan 8.150 nan 0.000 0.443 29 A N -1.846 120.989 122.820 0.025 0.000 1.933 29 A HA -0.098 4.226 4.320 0.007 0.000 0.218 29 A C 2.144 179.772 177.584 0.073 0.000 1.175 29 A CA 1.682 53.739 52.037 0.034 0.000 0.628 29 A CB -0.710 18.308 19.000 0.030 0.000 0.814 29 A HN 0.713 nan 8.150 nan 0.000 0.444 30 Y N 0.217 120.516 120.300 -0.000 0.000 2.184 30 Y HA -0.099 4.455 4.550 0.007 0.000 0.290 30 Y C 2.300 178.228 175.900 0.047 0.000 1.129 30 Y CA 2.221 60.337 58.100 0.028 0.000 1.144 30 Y CB -0.164 38.322 38.460 0.043 0.000 0.995 30 Y HN 0.212 nan 8.280 nan 0.000 0.513 31 K N 0.412 120.900 120.400 0.146 0.000 2.211 31 K HA -0.128 4.196 4.320 0.007 0.000 0.204 31 K C 1.896 178.469 176.600 -0.045 0.000 1.047 31 K CA 1.389 57.697 56.287 0.035 0.000 0.935 31 K CB -0.485 32.011 32.500 -0.006 0.000 0.728 31 K HN 0.436 nan 8.250 nan 0.000 0.452 32 L N 0.006 121.204 121.223 -0.042 0.000 2.023 32 L HA -0.144 4.201 4.340 0.007 0.000 0.205 32 L C 2.237 179.095 176.870 -0.020 0.000 1.073 32 L CA 1.296 56.113 54.840 -0.038 0.000 0.745 32 L CB -0.318 41.723 42.059 -0.030 0.000 0.900 32 L HN 0.106 nan 8.230 nan 0.000 0.435 33 K N 0.581 120.939 120.400 -0.070 0.000 2.032 33 K HA -0.192 4.132 4.320 0.007 0.000 0.209 33 K C 1.864 178.401 176.600 -0.106 0.000 1.048 33 K CA 1.889 58.123 56.287 -0.088 0.000 0.927 33 K CB -0.463 31.960 32.500 -0.128 0.000 0.712 33 K HN 0.420 nan 8.250 nan 0.000 0.441 34 I N -1.254 119.199 120.570 -0.195 0.000 3.294 34 I HA -0.128 4.046 4.170 0.007 0.000 0.287 34 I C 1.318 177.428 176.117 -0.012 0.000 1.328 34 I CA 1.284 62.500 61.300 -0.140 0.000 1.375 34 I CB -0.302 37.583 38.000 -0.193 0.000 1.045 34 I HN 0.174 nan 8.210 nan 0.000 0.522 35 H N 0.917 119.937 119.070 -0.083 0.000 2.649 35 H HA 0.278 4.838 4.556 0.006 0.000 0.258 35 H C 1.284 176.588 175.328 -0.041 0.000 1.165 35 H CA 0.515 56.532 56.048 -0.051 0.000 1.006 35 H CB 0.498 30.231 29.762 -0.049 0.000 1.743 35 H HN 0.490 nan 8.280 nan 0.000 0.609 36 G N 1.384 110.177 108.800 -0.011 0.000 3.329 36 G HA2 -0.306 3.659 3.960 0.007 0.000 0.220 36 G HA3 -0.306 3.659 3.960 0.007 0.000 0.220 36 G C 0.451 175.370 174.900 0.032 0.000 1.358 36 G CA 0.107 45.198 45.100 -0.015 0.000 0.856 36 G HN 0.337 nan 8.290 nan 0.000 0.551 37 L N 2.352 123.630 121.223 0.090 0.000 2.720 37 L HA 0.016 4.360 4.340 0.007 0.000 0.289 37 L C 0.306 177.205 176.870 0.049 0.000 1.232 37 L CA 0.054 54.940 54.840 0.075 0.000 0.915 37 L CB -0.104 42.005 42.059 0.083 0.000 1.184 37 L HN 0.390 nan 8.230 nan 0.000 0.491 38 N N 3.319 122.051 118.700 0.052 0.000 2.497 38 N HA 0.302 5.046 4.740 0.007 0.000 0.271 38 N C -0.384 175.174 175.510 0.080 0.000 1.142 38 N CA -0.183 52.897 53.050 0.050 0.000 0.965 38 N CB 1.904 40.419 38.487 0.047 0.000 1.077 38 N HN 0.239 nan 8.380 nan 0.000 0.462 39 V N 1.319 121.271 119.914 0.064 0.000 2.864 39 V HA 0.512 4.636 4.120 0.007 0.000 0.314 39 V C 0.167 176.302 176.094 0.069 0.000 1.073 39 V CA -0.623 61.721 62.300 0.074 0.000 0.956 39 V CB 2.286 34.127 31.823 0.031 0.000 1.023 39 V HN 0.598 nan 8.190 nan 0.000 0.435 40 T N 2.166 116.766 114.554 0.077 0.000 2.881 40 T HA 0.580 4.934 4.350 0.007 0.000 0.290 40 T C -0.921 173.701 174.700 -0.130 0.000 1.000 40 T CA -0.365 61.724 62.100 -0.018 0.000 0.978 40 T CB 1.708 70.657 68.868 0.135 0.000 0.997 40 T HN 0.377 nan 8.240 nan 0.000 0.443 41 V N 4.377 124.161 119.914 -0.216 0.000 2.378 41 V HA 0.489 4.614 4.120 0.007 0.000 0.288 41 V C -0.888 175.063 176.094 -0.238 0.000 1.016 41 V CA -0.866 61.346 62.300 -0.147 0.000 0.840 41 V CB 0.605 32.382 31.823 -0.076 0.000 0.994 41 V HN 0.781 nan 8.190 nan 0.000 0.431 42 F N 3.115 123.020 119.950 -0.075 0.000 2.411 42 F HA 0.602 5.128 4.527 -0.002 0.000 0.350 42 F C 0.440 176.209 175.800 -0.052 0.000 1.114 42 F CA -0.468 57.500 58.000 -0.054 0.000 1.135 42 F CB 1.230 40.191 39.000 -0.066 0.000 1.120 42 F HN 0.457 nan 8.300 nan 0.000 0.495 43 E N 2.060 122.319 120.200 0.099 0.000 2.216 43 E HA 0.590 4.944 4.350 0.007 0.000 0.260 43 E C 0.203 176.833 176.600 0.050 0.000 0.880 43 E CA -0.516 55.915 56.400 0.050 0.000 0.765 43 E CB 1.591 31.296 29.700 0.008 0.000 1.174 43 E HN 0.574 nan 8.360 nan 0.000 0.417 44 A N 4.132 126.976 122.820 0.041 0.000 1.908 44 A HA -0.090 4.235 4.320 0.007 0.000 0.218 44 A C 1.015 178.607 177.584 0.015 0.000 1.181 44 A CA 1.175 53.230 52.037 0.029 0.000 0.627 44 A CB -0.401 18.608 19.000 0.014 0.000 0.818 44 A HN 0.592 nan 8.150 nan 0.000 0.445 45 E N -1.523 118.681 120.200 0.006 0.000 2.376 45 E HA 0.452 4.806 4.350 0.007 0.000 0.254 45 E C 1.392 177.988 176.600 -0.007 0.000 1.213 45 E CA 0.624 57.021 56.400 -0.005 0.000 0.945 45 E CB 0.531 30.227 29.700 -0.006 0.000 1.057 45 E HN 0.123 nan 8.360 nan 0.000 0.479 46 G N 0.647 109.437 108.800 -0.016 0.000 2.623 46 G HA2 -0.055 3.909 3.960 0.007 0.000 0.214 46 G HA3 -0.055 3.909 3.960 0.007 0.000 0.214 46 G C -0.017 174.869 174.900 -0.023 0.000 1.138 46 G CA 0.367 45.456 45.100 -0.019 0.000 0.794 46 G HN 0.200 nan 8.290 nan 0.000 0.535 47 K N -0.741 119.645 120.400 -0.024 0.000 2.267 47 K HA 0.621 4.945 4.320 0.007 0.000 0.246 47 K C 0.926 177.513 176.600 -0.021 0.000 0.954 47 K CA -0.319 55.952 56.287 -0.027 0.000 0.824 47 K CB 2.172 34.653 32.500 -0.032 0.000 1.167 47 K HN -0.059 nan 8.250 nan 0.000 0.431 48 A N 2.058 124.862 122.820 -0.027 0.000 1.897 48 A HA 0.044 4.368 4.320 0.007 0.000 0.215 48 A C 1.156 178.727 177.584 -0.022 0.000 1.181 48 A CA 1.244 53.265 52.037 -0.026 0.000 0.620 48 A CB -0.989 17.990 19.000 -0.035 0.000 0.821 48 A HN 0.840 nan 8.150 nan 0.000 0.443 49 G N -0.821 107.964 108.800 -0.024 0.000 2.341 49 G HA2 0.305 4.269 3.960 0.007 0.000 0.231 49 G HA3 0.305 4.269 3.960 0.007 0.000 0.231 49 G C 0.780 175.683 174.900 0.005 0.000 1.206 49 G CA 0.161 45.252 45.100 -0.016 0.000 0.865 49 G HN 0.650 nan 8.290 nan 0.000 0.515 50 G N 0.892 109.689 108.800 -0.005 0.000 3.199 50 G HA2 0.163 4.128 3.960 0.007 0.000 0.184 50 G HA3 0.163 4.128 3.960 0.007 0.000 0.184 50 G C 1.219 176.134 174.900 0.026 0.000 1.974 50 G CA -0.142 44.957 45.100 -0.002 0.000 0.885 50 G HN 0.474 nan 8.290 nan 0.000 0.575 51 K N 0.297 120.650 120.400 -0.078 0.000 2.487 51 K HA 0.249 4.574 4.320 0.007 0.000 0.192 51 K C 0.549 177.075 176.600 -0.123 0.000 1.027 51 K CA -0.052 56.094 56.287 -0.235 0.000 1.054 51 K CB -0.191 32.041 32.500 -0.447 0.000 0.824 51 K HN 0.202 nan 8.250 nan 0.000 0.510 52 L N 1.633 122.833 121.223 -0.039 0.000 2.261 52 L HA 0.294 4.638 4.340 0.007 0.000 0.289 52 L C 0.321 177.215 176.870 0.041 0.000 1.059 52 L CA -0.258 54.577 54.840 -0.009 0.000 0.816 52 L CB 0.580 42.623 42.059 -0.027 0.000 1.191 52 L HN -0.116 nan 8.230 nan 0.000 0.431 53 R N 2.560 123.107 120.500 0.079 0.000 2.797 53 R HA 0.293 4.637 4.340 0.007 0.000 0.274 53 R C -1.114 175.190 176.300 0.007 0.000 1.652 53 R CA -0.176 55.967 56.100 0.073 0.000 1.175 53 R CB 1.296 31.710 30.300 0.190 0.000 1.283 53 R HN 0.597 nan 8.270 nan 0.000 0.513 54 S N 1.641 117.301 115.700 -0.068 0.000 2.562 54 S HA 0.472 4.946 4.470 0.007 0.000 0.275 54 S C -0.329 174.095 174.600 -0.293 0.000 1.281 54 S CA -0.547 57.559 58.200 -0.156 0.000 1.045 54 S CB 2.131 65.259 63.200 -0.121 0.000 0.962 54 S HN 0.265 nan 8.310 nan 0.000 0.503 55 V N 1.872 121.450 119.914 -0.559 0.000 2.735 55 V HA 0.603 4.727 4.120 0.007 0.000 0.310 55 V C -0.242 175.424 176.094 -0.713 0.000 1.061 55 V CA -0.616 61.235 62.300 -0.748 0.000 0.913 55 V CB 2.223 33.310 31.823 -1.227 0.000 1.005 55 V HN 0.834 nan 8.190 nan 0.000 0.428 56 S N 4.047 119.484 115.700 -0.439 0.000 2.478 56 S HA 0.718 5.192 4.470 0.007 0.000 0.312 56 S C -0.643 173.854 174.600 -0.171 0.000 1.094 56 S CA -0.517 57.531 58.200 -0.254 0.000 1.081 56 S CB 0.940 64.049 63.200 -0.151 0.000 1.007 56 S HN 0.743 nan 8.310 nan 0.000 0.475 57 Q N 1.694 121.458 119.800 -0.060 0.000 3.111 57 Q HA 0.270 4.614 4.340 0.007 0.000 0.372 57 Q C -1.253 174.745 176.000 -0.003 0.000 0.781 57 Q CA -0.789 55.028 55.803 0.024 0.000 0.866 57 Q CB -0.095 28.767 28.738 0.205 0.000 1.351 57 Q HN 0.766 nan 8.270 nan 0.000 0.453 58 D N 1.455 121.829 120.400 -0.044 0.000 2.501 58 D HA 0.099 4.743 4.640 0.007 0.000 0.268 58 D C 0.873 177.103 176.300 -0.116 0.000 1.361 58 D CA 1.020 54.957 54.000 -0.105 0.000 1.258 58 D CB -0.906 39.782 40.800 -0.186 0.000 1.136 58 D HN 0.820 nan 8.370 nan 0.000 0.528 59 G N 1.572 110.338 108.800 -0.056 0.000 2.233 59 G HA2 -0.289 3.675 3.960 0.007 0.000 0.270 59 G HA3 -0.289 3.675 3.960 0.007 0.000 0.270 59 G C 0.119 175.012 174.900 -0.011 0.000 1.011 59 G CA 0.225 45.303 45.100 -0.037 0.000 0.762 59 G HN 0.531 nan 8.290 nan 0.000 0.511 60 L N -0.862 120.377 121.223 0.027 0.000 2.354 60 L HA 0.805 5.149 4.340 0.007 0.000 0.264 60 L C 0.180 177.154 176.870 0.173 0.000 1.008 60 L CA -1.281 53.641 54.840 0.136 0.000 0.819 60 L CB 2.211 44.406 42.059 0.226 0.000 1.339 60 L HN -0.011 nan 8.230 nan 0.000 0.420 61 I N 1.426 122.128 120.570 0.219 0.000 2.534 61 I HA 0.362 4.536 4.170 0.007 0.000 0.286 61 I C -1.443 174.831 176.117 0.262 0.000 1.094 61 I CA -0.325 61.044 61.300 0.114 0.000 1.055 61 I CB 1.807 39.830 38.000 0.038 0.000 1.225 61 I HN 0.686 nan 8.210 nan 0.000 0.435 62 W N 6.029 127.353 121.300 0.041 0.000 3.062 62 W HA 0.627 5.291 4.660 0.007 0.000 0.336 62 W C -1.964 174.591 176.519 0.059 0.000 1.224 62 W CA -0.710 56.673 57.345 0.063 0.000 1.159 62 W CB 0.782 30.298 29.460 0.094 0.000 1.454 62 W HN 0.140 nan 8.180 nan 0.000 0.569 63 D N 1.629 122.235 120.400 0.343 0.000 2.308 63 D HA 0.142 4.786 4.640 0.007 0.000 0.242 63 D C 0.293 176.847 176.300 0.425 0.000 1.059 63 D CA -0.267 53.872 54.000 0.233 0.000 0.830 63 D CB 1.938 42.838 40.800 0.168 0.000 1.161 63 D HN 0.653 nan 8.370 nan 0.000 0.494 64 E N 0.748 121.177 120.200 0.382 0.000 2.478 64 E HA 0.132 4.486 4.350 0.007 0.000 0.194 64 E C 1.069 178.033 176.600 0.606 0.000 1.045 64 E CA -0.164 56.539 56.400 0.505 0.000 0.868 64 E CB 1.013 30.957 29.700 0.406 0.000 0.885 64 E HN 0.476 nan 8.360 nan 0.000 0.505 65 G N 1.290 110.327 108.800 0.395 0.000 3.392 65 G HA2 0.523 4.487 3.960 0.007 0.000 0.185 65 G HA3 0.523 4.487 3.960 0.007 0.000 0.185 65 G C -0.591 174.350 174.900 0.069 0.000 1.206 65 G CA -0.144 45.041 45.100 0.142 0.000 0.776 65 G HN 0.182 nan 8.290 nan 0.000 0.697 66 A N 0.130 122.916 122.820 -0.057 0.000 2.546 66 A HA 0.271 4.595 4.320 0.007 0.000 0.243 66 A C 0.986 178.599 177.584 0.049 0.000 1.063 66 A CA 0.236 52.254 52.037 -0.033 0.000 0.757 66 A CB -0.036 18.916 19.000 -0.080 0.000 0.991 66 A HN 0.553 nan 8.150 nan 0.000 0.503 67 N N -0.065 118.682 118.700 0.078 0.000 2.414 67 N HA 0.037 4.781 4.740 0.007 0.000 0.177 67 N C 0.373 175.902 175.510 0.032 0.000 1.062 67 N CA 0.983 54.098 53.050 0.108 0.000 0.890 67 N CB 0.561 39.181 38.487 0.221 0.000 1.070 67 N HN 0.733 nan 8.380 nan 0.000 0.454 71 E N 0.423 120.742 120.200 0.199 0.000 3.170 71 E HA 0.478 4.832 4.350 0.007 0.000 0.212 71 E C -0.142 176.547 176.600 0.148 0.000 1.143 71 E CA -0.633 55.894 56.400 0.212 0.000 1.139 71 E CB 0.210 30.090 29.700 0.299 0.000 1.346 71 E HN 0.338 nan 8.360 nan 0.000 0.432 72 S N 0.945 116.706 115.700 0.101 0.000 2.575 72 S HA 0.050 4.524 4.470 0.007 0.000 0.215 72 S C 0.190 174.836 174.600 0.077 0.000 0.966 72 S CA -0.100 58.150 58.200 0.083 0.000 0.911 72 S CB 0.064 63.302 63.200 0.063 0.000 0.780 72 S HN 0.373 nan 8.310 nan 0.000 0.514 73 E N 0.774 121.023 120.200 0.083 0.000 2.179 73 E HA 0.410 4.764 4.350 0.007 0.000 0.275 73 E C 1.052 177.708 176.600 0.093 0.000 0.945 73 E CA -0.365 56.080 56.400 0.075 0.000 0.792 73 E CB 1.313 31.051 29.700 0.064 0.000 1.125 73 E HN 0.171 nan 8.360 nan 0.000 0.397 74 G N 2.654 111.504 108.800 0.082 0.000 2.440 74 G HA2 -0.267 3.697 3.960 0.007 0.000 0.218 74 G HA3 -0.267 3.697 3.960 0.007 0.000 0.218 74 G C 0.891 175.870 174.900 0.132 0.000 1.154 74 G CA 0.519 45.679 45.100 0.099 0.000 0.767 74 G HN 0.428 nan 8.290 nan 0.000 0.552 75 D N 0.202 120.658 120.400 0.094 0.000 2.221 75 D HA -0.091 4.553 4.640 0.007 0.000 0.204 75 D C 2.691 179.103 176.300 0.186 0.000 0.982 75 D CA 0.706 54.769 54.000 0.105 0.000 0.857 75 D CB -0.027 40.791 40.800 0.029 0.000 0.934 75 D HN 0.245 nan 8.370 nan 0.000 0.475 76 V N 0.890 120.899 119.914 0.157 0.000 2.379 76 V HA -0.184 3.940 4.120 0.007 0.000 0.245 76 V C 2.533 178.745 176.094 0.196 0.000 1.044 76 V CA 1.644 64.049 62.300 0.175 0.000 1.036 76 V CB -0.689 31.237 31.823 0.171 0.000 0.664 76 V HN 0.184 nan 8.190 nan 0.000 0.453 77 T N 0.389 115.055 114.554 0.186 0.000 2.708 77 T HA -0.190 4.164 4.350 0.007 0.000 0.266 77 T C 1.679 176.469 174.700 0.150 0.000 1.037 77 T CA 2.003 64.196 62.100 0.155 0.000 1.146 77 T CB -0.404 68.547 68.868 0.139 0.000 0.865 77 T HN 0.470 nan 8.240 nan 0.000 0.435 78 F N 1.917 121.902 119.950 0.060 0.000 2.069 78 F HA -0.087 4.443 4.527 0.006 0.000 0.298 78 F C 1.946 177.775 175.800 0.048 0.000 1.113 78 F CA 1.292 59.327 58.000 0.057 0.000 1.214 78 F CB -0.589 38.448 39.000 0.063 0.000 0.978 78 F HN 0.041 nan 8.300 nan 0.000 0.474 79 L N -0.006 121.402 121.223 0.309 0.000 2.046 79 L HA -0.247 4.097 4.340 0.007 0.000 0.208 79 L C 2.534 179.359 176.870 -0.074 0.000 1.077 79 L CA 0.769 55.665 54.840 0.093 0.000 0.747 79 L CB -0.775 41.355 42.059 0.118 0.000 0.896 79 L HN 0.221 nan 8.230 nan 0.000 0.432 80 I N 0.122 120.698 120.570 0.009 0.000 2.264 80 I HA -0.303 3.871 4.170 0.007 0.000 0.248 80 I C 2.131 178.211 176.117 -0.062 0.000 1.111 80 I CA 1.613 62.919 61.300 0.010 0.000 1.382 80 I CB -1.043 37.003 38.000 0.076 0.000 1.060 80 I HN 0.348 nan 8.210 nan 0.000 0.418 81 D N 0.323 120.657 120.400 -0.109 0.000 2.120 81 D HA -0.068 4.576 4.640 0.007 0.000 0.202 81 D C 2.356 178.540 176.300 -0.192 0.000 0.972 81 D CA 1.030 54.945 54.000 -0.142 0.000 0.837 81 D CB -0.093 40.613 40.800 -0.157 0.000 0.989 81 D HN 0.152 nan 8.370 nan 0.000 0.469 82 S N 1.001 116.507 115.700 -0.324 0.000 2.365 82 S HA -0.127 4.347 4.470 0.007 0.000 0.221 82 S C 2.146 176.677 174.600 -0.115 0.000 1.037 82 S CA 0.848 58.902 58.200 -0.243 0.000 1.060 82 S CB -0.467 62.587 63.200 -0.244 0.000 0.974 82 S HN 0.237 nan 8.310 nan 0.000 0.427 83 L N 1.114 122.231 121.223 -0.176 0.000 2.549 83 L HA 0.069 4.413 4.340 0.007 0.000 0.229 83 L C 1.402 178.206 176.870 -0.110 0.000 1.158 83 L CA 0.351 55.094 54.840 -0.162 0.000 0.842 83 L CB -1.201 40.700 42.059 -0.265 0.000 0.952 83 L HN 0.533 nan 8.230 nan 0.000 0.452 84 G N 0.870 109.613 108.800 -0.096 0.000 2.359 84 G HA2 -0.274 3.690 3.960 0.007 0.000 0.298 84 G HA3 -0.274 3.690 3.960 0.007 0.000 0.298 84 G C 0.442 175.309 174.900 -0.055 0.000 1.030 84 G CA 0.098 45.160 45.100 -0.064 0.000 1.149 84 G HN 0.384 nan 8.290 nan 0.000 0.512 85 L N -0.520 120.673 121.223 -0.049 0.000 2.640 85 L HA 0.178 4.523 4.340 0.007 0.000 0.230 85 L C 2.712 179.625 176.870 0.071 0.000 1.123 85 L CA -0.573 54.258 54.840 -0.014 0.000 0.900 85 L CB -0.209 41.798 42.059 -0.087 0.000 1.146 85 L HN 0.194 nan 8.230 nan 0.000 0.484 86 R N 1.001 121.518 120.500 0.029 0.000 2.113 86 R HA -0.224 4.120 4.340 0.007 0.000 0.244 86 R C 1.737 178.059 176.300 0.036 0.000 1.142 86 R CA 1.627 57.739 56.100 0.020 0.000 0.953 86 R CB -0.476 29.827 30.300 0.005 0.000 0.860 86 R HN 0.505 nan 8.270 nan 0.000 0.438 87 E N 0.234 120.455 120.200 0.034 0.000 2.204 87 E HA -0.129 4.225 4.350 0.007 0.000 0.194 87 E C 1.655 178.291 176.600 0.060 0.000 0.989 87 E CA 0.866 57.289 56.400 0.039 0.000 0.824 87 E CB 0.011 29.725 29.700 0.024 0.000 0.756 87 E HN 0.348 nan 8.360 nan 0.000 0.477 88 K N 0.667 121.120 120.400 0.089 0.000 2.426 88 K HA 0.032 4.356 4.320 0.007 0.000 0.193 88 K C 0.685 177.417 176.600 0.221 0.000 1.028 88 K CA -0.089 56.284 56.287 0.143 0.000 1.047 88 K CB 0.259 32.835 32.500 0.126 0.000 0.821 88 K HN 0.043 nan 8.250 nan 0.000 0.513 89 Q N 2.240 122.107 119.800 0.112 0.000 2.289 89 Q HA -0.042 4.302 4.340 0.007 0.000 0.273 89 Q C -0.804 175.049 176.000 -0.245 0.000 1.029 89 Q CA 0.319 55.948 55.803 -0.290 0.000 0.896 89 Q CB 0.590 29.053 28.738 -0.457 0.000 1.182 89 Q HN 0.082 nan 8.270 nan 0.000 0.385 90 Q N 3.963 123.553 119.800 -0.350 0.000 2.330 90 Q HA 0.386 4.730 4.340 0.007 0.000 0.269 90 Q C -1.617 174.356 176.000 -0.044 0.000 1.022 90 Q CA -0.557 55.208 55.803 -0.063 0.000 0.796 90 Q CB 0.844 29.590 28.738 0.015 0.000 1.271 90 Q HN 0.508 nan 8.270 nan 0.000 0.450 91 F N 3.147 123.198 119.950 0.167 0.000 2.450 91 F HA 0.556 5.087 4.527 0.007 0.000 0.328 91 F C -1.831 174.025 175.800 0.094 0.000 1.068 91 F CA -2.367 55.734 58.000 0.169 0.000 1.007 91 F CB 0.663 39.720 39.000 0.095 0.000 1.251 91 F HN 0.502 nan 8.300 nan 0.000 0.492 92 P HA 0.214 nan 4.420 nan 0.000 0.275 92 P C 0.591 177.877 177.300 -0.023 0.000 1.227 92 P CA -0.049 62.867 63.100 -0.306 0.000 0.781 92 P CB 0.638 31.966 31.700 -0.620 0.000 0.906 93 L N 1.581 122.774 121.223 -0.051 0.000 2.270 93 L HA 0.060 4.404 4.340 0.007 0.000 0.210 93 L C 1.272 178.195 176.870 0.088 0.000 1.104 93 L CA 1.397 56.267 54.840 0.049 0.000 0.804 93 L CB -1.627 40.463 42.059 0.052 0.000 0.937 93 L HN 0.565 nan 8.230 nan 0.000 0.450 94 S N -0.834 114.930 115.700 0.107 0.000 2.603 94 S HA 0.376 4.850 4.470 0.007 0.000 0.268 94 S C 0.100 174.877 174.600 0.296 0.000 1.317 94 S CA -0.272 58.047 58.200 0.199 0.000 1.012 94 S CB 0.589 63.937 63.200 0.247 0.000 0.926 94 S HN 0.722 nan 8.310 nan 0.000 0.539 95 Q N 1.215 121.123 119.800 0.179 0.000 2.432 95 Q HA 0.020 4.364 4.340 0.007 0.000 0.264 95 Q C -0.029 175.901 176.000 -0.116 0.000 1.035 95 Q CA -0.353 55.490 55.803 0.066 0.000 0.908 95 Q CB 0.345 29.089 28.738 0.010 0.000 1.280 95 Q HN 0.844 nan 8.270 nan 0.000 0.455 96 N N 3.083 121.564 118.700 -0.364 0.000 2.439 96 N HA 0.141 4.885 4.740 0.007 0.000 0.243 96 N C -1.626 173.492 175.510 -0.654 0.000 1.088 96 N CA -0.058 52.359 53.050 -1.056 0.000 0.940 96 N CB 0.632 38.711 38.487 -0.679 0.000 1.180 96 N HN 0.409 nan 8.380 nan 0.000 0.505 97 K N 2.678 122.693 120.400 -0.641 0.000 2.615 97 K HA 0.353 4.677 4.320 0.007 0.000 0.249 97 K C -0.652 175.696 176.600 -0.421 0.000 0.977 97 K CA -0.511 55.514 56.287 -0.437 0.000 0.833 97 K CB 2.359 34.679 32.500 -0.298 0.000 1.208 97 K HN 0.424 nan 8.250 nan 0.000 0.443 98 R N 1.629 121.871 120.500 -0.430 0.000 2.643 98 R HA 0.519 4.863 4.340 0.007 0.000 0.272 98 R C -0.807 175.250 176.300 -0.404 0.000 0.995 98 R CA -0.789 55.141 56.100 -0.285 0.000 1.032 98 R CB 0.947 31.127 30.300 -0.200 0.000 1.126 98 R HN 0.424 nan 8.270 nan 0.000 0.505 99 Y N 0.515 120.757 120.300 -0.097 0.000 2.536 99 Y HA 0.497 5.050 4.550 0.007 0.000 0.347 99 Y C -0.097 175.796 175.900 -0.011 0.000 1.000 99 Y CA -1.051 57.026 58.100 -0.038 0.000 1.051 99 Y CB 1.674 40.139 38.460 0.008 0.000 1.259 99 Y HN 0.173 nan 8.280 nan 0.000 0.468 100 I N 1.597 122.288 120.570 0.200 0.000 2.569 100 I HA 0.561 4.735 4.170 0.007 0.000 0.296 100 I C -0.300 175.924 176.117 0.180 0.000 1.028 100 I CA -1.243 60.169 61.300 0.186 0.000 1.082 100 I CB 1.574 39.729 38.000 0.258 0.000 1.264 100 I HN 0.712 nan 8.210 nan 0.000 0.429 101 A N 6.794 129.703 122.820 0.148 0.000 2.320 101 A HA 0.615 4.939 4.320 0.007 0.000 0.287 101 A C -0.016 177.623 177.584 0.092 0.000 1.181 101 A CA -0.475 51.618 52.037 0.095 0.000 0.831 101 A CB 0.372 19.417 19.000 0.075 0.000 1.102 101 A HN 0.631 nan 8.150 nan 0.000 0.513 102 R N 2.604 123.089 120.500 -0.025 0.000 2.451 102 R HA 0.199 4.543 4.340 0.007 0.000 0.307 102 R C 0.067 176.205 176.300 -0.271 0.000 0.965 102 R CA 0.136 56.134 56.100 -0.170 0.000 0.865 102 R CB 1.179 31.312 30.300 -0.277 0.000 1.174 102 R HN 1.151 nan 8.270 nan 0.000 0.455 103 N N 1.206 119.652 118.700 -0.422 0.000 2.815 103 N HA -0.237 4.507 4.740 0.007 0.000 0.247 103 N C 0.336 175.279 175.510 -0.946 0.000 1.030 103 N CA 1.996 54.413 53.050 -1.056 0.000 0.881 103 N CB -1.314 36.844 38.487 -0.549 0.000 1.134 103 N HN 0.928 nan 8.380 nan 0.000 0.582 104 G N -2.892 105.683 108.800 -0.374 0.000 2.145 104 G HA2 0.177 4.141 3.960 0.007 0.000 0.145 104 G HA3 0.177 4.141 3.960 0.007 0.000 0.145 104 G C -0.121 174.732 174.900 -0.077 0.000 1.017 104 G CA 0.520 45.543 45.100 -0.129 0.000 0.682 104 G HN 1.713 nan 8.290 nan 0.000 0.504 105 T N -2.273 112.230 114.554 -0.084 0.000 2.942 105 T HA 0.642 4.997 4.350 0.007 0.000 0.327 105 T C -3.524 171.158 174.700 -0.030 0.000 1.360 105 T CA -1.491 60.572 62.100 -0.062 0.000 1.055 105 T CB 2.951 71.767 68.868 -0.087 0.000 1.261 105 T HN -0.000 nan 8.240 nan 0.000 0.485 106 P HA 0.381 nan 4.420 nan 0.000 0.267 106 P C -0.836 176.533 177.300 0.114 0.000 1.205 106 P CA -0.414 62.714 63.100 0.047 0.000 0.765 106 P CB 0.708 32.366 31.700 -0.069 0.000 0.828 107 V N 5.751 125.783 119.914 0.197 0.000 2.656 107 V HA 0.370 4.494 4.120 0.007 0.000 0.307 107 V C -0.509 175.722 176.094 0.227 0.000 1.051 107 V CA -1.347 61.068 62.300 0.191 0.000 0.893 107 V CB 1.761 33.666 31.823 0.137 0.000 0.999 107 V HN 0.380 nan 8.190 nan 0.000 0.426 108 L N 6.052 127.351 121.223 0.126 0.000 2.455 108 L HA 0.347 4.691 4.340 0.007 0.000 0.272 108 L C -0.157 176.578 176.870 -0.224 0.000 1.174 108 L CA -0.022 54.705 54.840 -0.189 0.000 0.869 108 L CB 0.963 42.894 42.059 -0.215 0.000 1.130 108 L HN 0.763 nan 8.230 nan 0.000 0.474 109 L N 7.855 128.866 121.223 -0.352 0.000 2.439 109 L HA 0.419 4.763 4.340 0.007 0.000 0.269 109 L C -2.128 174.486 176.870 -0.427 0.000 1.179 109 L CA -1.031 53.546 54.840 -0.439 0.000 0.828 109 L CB 0.405 42.255 42.059 -0.350 0.000 1.106 109 L HN 0.511 nan 8.230 nan 0.000 0.467 110 P HA 0.185 nan 4.420 nan 0.000 0.276 110 P C 0.030 177.176 177.300 -0.257 0.000 1.243 110 P CA -0.118 62.780 63.100 -0.336 0.000 0.768 110 P CB 0.932 32.425 31.700 -0.345 0.000 0.856 111 S N 2.347 117.926 115.700 -0.201 0.000 2.428 111 S HA -0.082 4.392 4.470 0.007 0.000 0.230 111 S C 0.611 175.133 174.600 -0.130 0.000 1.014 111 S CA 0.591 58.691 58.200 -0.168 0.000 0.957 111 S CB -0.843 62.268 63.200 -0.149 0.000 0.784 111 S HN 0.635 nan 8.310 nan 0.000 0.499 112 N N -0.761 117.869 118.700 -0.116 0.000 2.396 112 N HA 0.525 5.269 4.740 0.007 0.000 0.275 112 N C -2.971 172.490 175.510 -0.082 0.000 1.218 112 N CA -2.112 50.885 53.050 -0.089 0.000 0.812 112 N CB 0.707 39.155 38.487 -0.066 0.000 1.592 112 N HN -0.291 nan 8.380 nan 0.000 0.480 113 P HA -0.243 nan 4.420 nan 0.000 0.219 113 P C 1.170 178.448 177.300 -0.035 0.000 1.161 113 P CA 1.347 64.415 63.100 -0.053 0.000 0.909 113 P CB 0.097 31.774 31.700 -0.039 0.000 0.793 114 I N -0.063 120.488 120.570 -0.030 0.000 2.068 114 I HA -0.270 3.904 4.170 0.007 0.000 0.238 114 I C 1.810 177.914 176.117 -0.021 0.000 1.046 114 I CA 1.895 63.183 61.300 -0.020 0.000 1.306 114 I CB -1.848 36.140 38.000 -0.020 0.000 1.023 114 I HN 0.077 nan 8.210 nan 0.000 0.399 115 D N 0.545 120.922 120.400 -0.038 0.000 2.271 115 D HA -0.184 4.460 4.640 0.007 0.000 0.207 115 D C 2.160 178.443 176.300 -0.028 0.000 0.983 115 D CA 0.827 54.803 54.000 -0.040 0.000 0.878 115 D CB -0.027 40.732 40.800 -0.069 0.000 0.920 115 D HN 0.163 nan 8.370 nan 0.000 0.479 116 L N 0.747 121.952 121.223 -0.030 0.000 2.056 116 L HA -0.127 4.217 4.340 0.007 0.000 0.207 116 L C 2.084 178.981 176.870 0.045 0.000 1.078 116 L CA 1.226 56.069 54.840 0.004 0.000 0.749 116 L CB -0.355 41.696 42.059 -0.012 0.000 0.901 116 L HN 0.010 nan 8.230 nan 0.000 0.433 117 I N -0.418 120.170 120.570 0.031 0.000 2.852 117 I HA -0.100 4.074 4.170 0.007 0.000 0.264 117 I C 2.487 178.622 176.117 0.029 0.000 1.179 117 I CA 1.143 62.465 61.300 0.038 0.000 1.480 117 I CB -1.384 36.636 38.000 0.033 0.000 1.111 117 I HN 0.268 nan 8.210 nan 0.000 0.441 118 K N 0.933 121.344 120.400 0.017 0.000 2.314 118 K HA 0.068 4.392 4.320 0.007 0.000 0.198 118 K C 1.413 178.023 176.600 0.016 0.000 1.045 118 K CA 0.844 57.138 56.287 0.011 0.000 0.988 118 K CB -0.526 31.974 32.500 0.000 0.000 0.783 118 K HN 0.546 nan 8.250 nan 0.000 0.484 119 S N -0.559 115.157 115.700 0.027 0.000 2.623 119 S HA 0.353 4.827 4.470 0.007 0.000 0.278 119 S C 0.524 175.158 174.600 0.056 0.000 1.148 119 S CA -0.009 58.215 58.200 0.039 0.000 1.028 119 S CB 0.996 64.227 63.200 0.050 0.000 1.145 119 S HN 0.248 nan 8.310 nan 0.000 0.523 120 N N -1.037 117.702 118.700 0.065 0.000 2.187 120 N HA 0.326 5.070 4.740 0.007 0.000 0.212 120 N C 0.424 175.961 175.510 0.046 0.000 1.152 120 N CA -0.285 52.788 53.050 0.039 0.000 0.872 120 N CB -0.233 38.259 38.487 0.008 0.000 1.025 120 N HN 0.593 nan 8.380 nan 0.000 0.514 121 F N 0.700 120.623 119.950 -0.044 0.000 2.250 121 F HA 0.073 4.604 4.527 0.007 0.000 0.301 121 F C 0.083 175.854 175.800 -0.047 0.000 1.077 121 F CA 1.022 58.988 58.000 -0.056 0.000 1.348 121 F CB 0.242 39.212 39.000 -0.051 0.000 1.040 121 F HN -0.089 nan 8.300 nan 0.000 0.509 122 L N -0.107 121.134 121.223 0.030 0.000 2.333 122 L HA 0.320 4.664 4.340 0.007 0.000 0.269 122 L C 0.461 177.313 176.870 -0.029 0.000 1.010 122 L CA -1.085 53.739 54.840 -0.026 0.000 0.818 122 L CB 1.860 43.981 42.059 0.104 0.000 1.306 122 L HN -0.059 nan 8.230 nan 0.000 0.430 123 S N -0.451 115.227 115.700 -0.037 0.000 2.600 123 S HA 0.086 4.560 4.470 0.007 0.000 0.265 123 S C 0.941 175.546 174.600 0.008 0.000 1.325 123 S CA -0.358 57.829 58.200 -0.021 0.000 1.002 123 S CB 1.165 64.355 63.200 -0.017 0.000 0.921 123 S HN 0.658 nan 8.310 nan 0.000 0.554 124 T N 1.529 116.087 114.554 0.006 0.000 2.833 124 T HA 0.014 4.368 4.350 0.007 0.000 0.269 124 T C 1.934 176.648 174.700 0.024 0.000 1.054 124 T CA 1.605 63.714 62.100 0.015 0.000 1.135 124 T CB -0.990 67.883 68.868 0.009 0.000 0.869 124 T HN 0.867 nan 8.240 nan 0.000 0.466 125 G N 0.336 109.150 108.800 0.023 0.000 2.484 125 G HA2 -0.089 3.875 3.960 0.007 0.000 0.218 125 G HA3 -0.089 3.875 3.960 0.007 0.000 0.218 125 G C 1.776 176.705 174.900 0.047 0.000 1.130 125 G CA 0.650 45.768 45.100 0.030 0.000 0.784 125 G HN 0.471 nan 8.290 nan 0.000 0.543 126 S N 0.299 116.032 115.700 0.055 0.000 2.395 126 S HA 0.019 4.493 4.470 0.007 0.000 0.225 126 S C 2.232 176.895 174.600 0.105 0.000 1.027 126 S CA 0.767 59.019 58.200 0.086 0.000 0.965 126 S CB -0.004 63.248 63.200 0.087 0.000 0.812 126 S HN 0.417 nan 8.310 nan 0.000 0.482 127 K N 1.346 121.795 120.400 0.082 0.000 2.057 127 K HA 0.057 4.381 4.320 0.007 0.000 0.206 127 K C 1.933 178.579 176.600 0.076 0.000 1.050 127 K CA 0.933 57.270 56.287 0.083 0.000 0.935 127 K CB -0.407 32.130 32.500 0.060 0.000 0.715 127 K HN 0.289 nan 8.250 nan 0.000 0.439 128 L N 1.294 122.550 121.223 0.056 0.000 2.083 128 L HA -0.145 4.199 4.340 0.007 0.000 0.209 128 L C 1.984 178.883 176.870 0.047 0.000 1.083 128 L CA 0.779 55.645 54.840 0.043 0.000 0.752 128 L CB -0.477 41.600 42.059 0.030 0.000 0.899 128 L HN 0.341 nan 8.230 nan 0.000 0.433 132 L N 1.154 122.396 121.223 0.031 0.000 2.612 132 L HA 0.093 4.437 4.340 0.007 0.000 0.230 132 L C 2.117 178.984 176.870 -0.004 0.000 1.140 132 L CA 0.127 54.972 54.840 0.009 0.000 0.896 132 L CB -0.064 41.996 42.059 0.002 0.000 1.065 132 L HN 0.257 nan 8.230 nan 0.000 0.447 133 E N 1.615 121.806 120.200 -0.016 0.000 2.153 133 E HA -0.182 4.173 4.350 0.007 0.000 0.194 133 E C -0.635 175.964 176.600 -0.002 0.000 0.988 133 E CA 1.238 57.593 56.400 -0.076 0.000 0.811 133 E CB -0.557 29.006 29.700 -0.229 0.000 0.746 133 E HN 0.346 nan 8.360 nan 0.000 0.466 134 P HA -0.081 nan 4.420 nan 0.000 0.219 134 P C 1.464 178.772 177.300 0.013 0.000 1.150 134 P CA 0.841 63.961 63.100 0.033 0.000 0.814 134 P CB 0.135 31.852 31.700 0.029 0.000 0.787 135 I N -1.601 118.964 120.570 -0.008 0.000 2.628 135 I HA -0.018 4.156 4.170 0.007 0.000 0.255 135 I C 2.001 178.071 176.117 -0.079 0.000 1.119 135 I CA 1.015 62.293 61.300 -0.037 0.000 1.448 135 I CB -1.045 36.933 38.000 -0.036 0.000 1.133 135 I HN -0.066 nan 8.210 nan 0.000 0.438 136 L N -1.286 119.894 121.223 -0.072 0.000 2.465 136 L HA -0.087 4.257 4.340 0.007 0.000 0.224 136 L C 0.741 177.446 176.870 -0.274 0.000 1.145 136 L CA 0.843 55.593 54.840 -0.150 0.000 0.834 136 L CB -0.078 41.954 42.059 -0.044 0.000 0.944 136 L HN 0.283 nan 8.230 nan 0.000 0.451 149 H N 0.767 119.866 119.070 0.049 0.000 3.052 149 H HA 0.364 4.924 4.556 0.007 0.000 0.257 149 H C -0.047 175.320 175.328 0.066 0.000 1.193 149 H CA -0.242 55.820 56.048 0.024 0.000 1.072 149 H CB 1.006 30.792 29.762 0.040 0.000 1.685 149 H HN 0.304 nan 8.280 nan 0.000 0.630 150 E N 2.832 123.180 120.200 0.246 0.000 2.608 150 E HA -0.046 4.308 4.350 0.007 0.000 0.259 150 E C 0.196 176.918 176.600 0.202 0.000 0.951 150 E CA -0.073 56.482 56.400 0.258 0.000 0.945 150 E CB 0.627 30.567 29.700 0.399 0.000 0.916 150 E HN 0.358 nan 8.360 nan 0.000 0.477 151 S N 2.525 118.333 115.700 0.180 0.000 2.617 151 S HA 0.096 4.570 4.470 0.007 0.000 0.269 151 S C 1.238 175.949 174.600 0.185 0.000 1.292 151 S CA -0.662 57.628 58.200 0.150 0.000 1.010 151 S CB 1.677 64.951 63.200 0.123 0.000 0.944 151 S HN 0.430 nan 8.310 nan 0.000 0.536 152 V N 1.956 121.981 119.914 0.184 0.000 2.282 152 V HA -0.194 3.930 4.120 0.007 0.000 0.249 152 V C 2.936 179.221 176.094 0.319 0.000 1.057 152 V CA 2.508 64.952 62.300 0.240 0.000 1.032 152 V CB -1.396 30.603 31.823 0.293 0.000 0.645 152 V HN 1.050 nan 8.190 nan 0.000 0.447 153 S N 0.070 115.905 115.700 0.224 0.000 2.359 153 S HA -0.172 4.302 4.470 0.007 0.000 0.224 153 S C 2.070 176.796 174.600 0.209 0.000 1.035 153 S CA 1.941 60.258 58.200 0.194 0.000 1.018 153 S CB -0.736 62.533 63.200 0.116 0.000 0.876 153 S HN 0.669 nan 8.310 nan 0.000 0.448 154 G N 0.352 109.265 108.800 0.188 0.000 2.433 154 G HA2 -0.171 3.793 3.960 0.007 0.000 0.216 154 G HA3 -0.171 3.793 3.960 0.007 0.000 0.216 154 G C 1.228 176.230 174.900 0.170 0.000 1.186 154 G CA 0.873 46.069 45.100 0.161 0.000 0.779 154 G HN 0.565 nan 8.290 nan 0.000 0.543 155 F N 0.829 120.783 119.950 0.007 0.000 2.000 155 F HA -0.128 4.404 4.527 0.007 0.000 0.296 155 F C 2.516 178.200 175.800 -0.193 0.000 1.159 155 F CA 2.102 60.017 58.000 -0.143 0.000 1.183 155 F CB -0.448 38.392 39.000 -0.267 0.000 0.959 155 F HN 0.129 nan 8.300 nan 0.000 0.490 156 F N 0.682 120.910 119.950 0.463 0.000 2.147 156 F HA -0.335 4.196 4.527 0.007 0.000 0.301 156 F C 2.569 178.449 175.800 0.133 0.000 1.084 156 F CA 1.766 59.941 58.000 0.292 0.000 1.268 156 F CB -0.997 38.086 39.000 0.138 0.000 1.009 156 F HN 0.212 nan 8.300 nan 0.000 0.486 157 Q N 1.545 121.483 119.800 0.231 0.000 1.948 157 Q HA -0.262 4.083 4.340 0.007 0.000 0.205 157 Q C 2.269 178.258 176.000 -0.018 0.000 0.992 157 Q CA 2.542 58.413 55.803 0.113 0.000 0.849 157 Q CB -0.441 28.350 28.738 0.089 0.000 0.918 157 Q HN 0.498 nan 8.270 nan 0.000 0.421 158 R N -1.329 119.087 120.500 -0.140 0.000 2.159 158 R HA -0.170 4.174 4.340 0.007 0.000 0.237 158 R C 2.148 177.927 176.300 -0.868 0.000 1.131 158 R CA 1.773 57.642 56.100 -0.384 0.000 0.982 158 R CB -0.713 29.345 30.300 -0.402 0.000 0.868 158 R HN 0.463 nan 8.270 nan 0.000 0.453 159 H N -0.759 117.785 119.070 -0.877 0.000 2.329 159 H HA 0.059 4.619 4.556 0.007 0.000 0.306 159 H C 0.875 175.708 175.328 -0.826 0.000 1.062 159 H CA 1.477 56.869 56.048 -1.092 0.000 1.364 159 H CB 0.223 29.327 29.762 -1.098 0.000 1.409 159 H HN 0.254 nan 8.280 nan 0.000 0.519 160 F N -0.341 119.597 119.950 -0.019 0.000 2.706 160 F HA 0.335 4.866 4.527 0.007 0.000 0.313 160 F C 1.143 176.970 175.800 0.044 0.000 1.096 160 F CA 0.540 58.566 58.000 0.044 0.000 1.219 160 F CB 1.295 40.362 39.000 0.111 0.000 1.051 160 F HN 0.205 nan 8.300 nan 0.000 0.568 161 G N 0.667 109.561 108.800 0.157 0.000 2.612 161 G HA2 -0.192 3.772 3.960 0.007 0.000 0.686 161 G HA3 -0.192 3.772 3.960 0.007 0.000 0.686 161 G C 0.264 175.238 174.900 0.123 0.000 1.274 161 G CA -0.409 44.761 45.100 0.116 0.000 0.849 161 G HN 0.089 nan 8.290 nan 0.000 0.595 162 K N -0.279 120.174 120.400 0.089 0.000 2.062 162 K HA -0.033 4.291 4.320 0.007 0.000 0.205 162 K C 2.315 178.961 176.600 0.076 0.000 1.051 162 K CA 1.642 57.973 56.287 0.074 0.000 0.941 162 K CB -0.144 32.390 32.500 0.057 0.000 0.719 162 K HN 0.603 nan 8.250 nan 0.000 0.440 163 E N 0.285 120.544 120.200 0.100 0.000 2.085 163 E HA -0.193 4.161 4.350 0.007 0.000 0.194 163 E C 1.713 178.400 176.600 0.145 0.000 0.994 163 E CA 1.318 57.804 56.400 0.143 0.000 0.801 163 E CB 0.128 29.886 29.700 0.097 0.000 0.743 163 E HN 0.065 nan 8.360 nan 0.000 0.453 164 V N 0.371 120.361 119.914 0.126 0.000 2.759 164 V HA -0.177 3.947 4.120 0.007 0.000 0.256 164 V C 2.154 178.268 176.094 0.032 0.000 1.080 164 V CA 1.045 63.410 62.300 0.109 0.000 1.101 164 V CB 0.242 32.144 31.823 0.133 0.000 0.698 164 V HN 0.214 nan 8.190 nan 0.000 0.477 165 V N -0.445 119.491 119.914 0.037 0.000 2.535 165 V HA -0.101 4.023 4.120 0.007 0.000 0.246 165 V C 2.119 178.160 176.094 -0.088 0.000 1.045 165 V CA 1.577 63.865 62.300 -0.020 0.000 1.058 165 V CB -0.333 31.517 31.823 0.045 0.000 0.689 165 V HN 0.527 nan 8.190 nan 0.000 0.461 166 D N -0.478 119.844 120.400 -0.131 0.000 2.123 166 D HA -0.100 4.544 4.640 0.007 0.000 0.200 166 D C 1.493 177.456 176.300 -0.563 0.000 0.976 166 D CA 1.577 55.347 54.000 -0.383 0.000 0.831 166 D CB -0.052 40.433 40.800 -0.526 0.000 0.974 166 D HN 0.576 nan 8.370 nan 0.000 0.469 167 Y N -0.390 119.925 120.300 0.025 0.000 2.555 167 Y HA 0.333 4.887 4.550 0.007 0.000 0.259 167 Y C 1.660 177.672 175.900 0.186 0.000 1.179 167 Y CA -0.173 57.978 58.100 0.086 0.000 1.230 167 Y CB 0.716 39.179 38.460 0.004 0.000 1.146 167 Y HN -0.133 nan 8.280 nan 0.000 0.526 168 L N -1.389 119.923 121.223 0.149 0.000 3.112 168 L HA 0.082 4.426 4.340 0.007 0.000 0.166 168 L C 1.954 178.785 176.870 -0.064 0.000 1.170 168 L CA 0.192 55.072 54.840 0.066 0.000 0.854 168 L CB -0.391 41.684 42.059 0.026 0.000 1.424 168 L HN 0.123 nan 8.230 nan 0.000 0.542 169 I N -1.501 118.938 120.570 -0.218 0.000 2.493 169 I HA -0.185 3.989 4.170 0.007 0.000 0.254 169 I C 1.984 178.049 176.117 -0.087 0.000 1.160 169 I CA 1.635 62.740 61.300 -0.324 0.000 1.445 169 I CB -0.594 36.901 38.000 -0.841 0.000 1.086 169 I HN 0.360 nan 8.210 nan 0.000 0.433 170 D N 1.656 122.008 120.400 -0.080 0.000 2.084 170 D HA -0.110 4.534 4.640 0.007 0.000 0.196 170 D C -0.235 176.053 176.300 -0.019 0.000 0.985 170 D CA 1.684 55.653 54.000 -0.051 0.000 0.826 170 D CB -1.124 39.616 40.800 -0.100 0.000 0.978 170 D HN 0.240 nan 8.370 nan 0.000 0.456 171 P HA -0.086 nan 4.420 nan 0.000 0.218 171 P C 1.441 178.741 177.300 0.000 0.000 1.148 171 P CA 0.799 63.903 63.100 0.008 0.000 0.822 171 P CB -0.354 31.379 31.700 0.055 0.000 0.784 172 F N 0.013 119.901 119.950 -0.105 0.000 2.146 172 F HA -0.154 4.377 4.527 0.007 0.000 0.298 172 F C 1.914 177.633 175.800 -0.135 0.000 1.096 172 F CA 1.319 59.251 58.000 -0.112 0.000 1.275 172 F CB -0.758 38.183 39.000 -0.098 0.000 1.008 172 F HN -0.310 nan 8.300 nan 0.000 0.480 173 V N 0.516 120.472 119.914 0.070 0.000 2.427 173 V HA -0.232 3.892 4.120 0.007 0.000 0.248 173 V C 2.743 178.677 176.094 -0.266 0.000 1.051 173 V CA 1.598 63.845 62.300 -0.089 0.000 1.048 173 V CB -1.359 30.484 31.823 0.032 0.000 0.666 173 V HN 0.481 nan 8.190 nan 0.000 0.456 174 A N 0.524 123.228 122.820 -0.194 0.000 1.933 174 A HA -0.102 4.222 4.320 0.007 0.000 0.218 174 A C 2.283 179.677 177.584 -0.317 0.000 1.175 174 A CA 1.869 53.776 52.037 -0.216 0.000 0.628 174 A CB -0.984 17.943 19.000 -0.121 0.000 0.814 174 A HN 0.554 nan 8.150 nan 0.000 0.444 175 G N -2.207 106.389 108.800 -0.340 0.000 2.744 175 G HA2 0.142 4.106 3.960 0.007 0.000 0.211 175 G HA3 0.142 4.106 3.960 0.007 0.000 0.211 175 G C 1.192 175.767 174.900 -0.541 0.000 1.143 175 G CA 1.338 46.199 45.100 -0.399 0.000 0.788 175 G HN 0.444 nan 8.290 nan 0.000 0.534 176 T N -0.708 113.458 114.554 -0.647 0.000 3.034 176 T HA -0.004 4.350 4.350 0.007 0.000 0.248 176 T C 1.879 175.989 174.700 -0.984 0.000 1.040 176 T CA 1.085 62.757 62.100 -0.713 0.000 1.107 176 T CB 0.176 68.595 68.868 -0.748 0.000 0.932 176 T HN 0.571 nan 8.240 nan 0.000 0.474 177 C N -0.395 118.249 119.300 -1.094 0.000 4.095 177 C HA 0.704 5.168 4.460 0.007 0.000 0.327 177 C C 1.819 176.200 174.990 -1.015 0.000 1.811 177 C CA -0.232 57.739 59.018 -1.744 0.000 1.785 177 C CB -0.300 26.777 27.740 -1.105 0.000 3.120 177 C HN 0.614 nan 8.230 nan 0.000 0.621 178 G N 1.059 109.494 108.800 -0.608 0.000 2.155 178 G HA2 0.096 4.061 3.960 0.007 0.000 0.257 178 G HA3 0.096 4.061 3.960 0.007 0.000 0.257 178 G C 0.560 175.339 174.900 -0.202 0.000 0.983 178 G CA 0.492 45.412 45.100 -0.300 0.000 0.676 178 G HN 1.333 nan 8.290 nan 0.000 0.528 179 G N -0.900 107.746 108.800 -0.256 0.000 2.535 179 G HA2 0.497 4.461 3.960 0.007 0.000 0.282 179 G HA3 0.497 4.461 3.960 0.007 0.000 0.282 179 G C -0.552 174.283 174.900 -0.108 0.000 1.350 179 G CA 0.352 45.352 45.100 -0.166 0.000 1.039 179 G HN 0.478 nan 8.290 nan 0.000 0.509 180 D N -0.574 119.784 120.400 -0.071 0.000 2.502 180 D HA 0.285 4.929 4.640 0.007 0.000 0.249 180 D C -1.882 174.410 176.300 -0.013 0.000 1.092 180 D CA -1.703 52.274 54.000 -0.037 0.000 0.839 180 D CB 2.618 43.405 40.800 -0.021 0.000 1.264 180 D HN -0.076 nan 8.370 nan 0.000 0.511 181 P HA -0.160 nan 4.420 nan 0.000 0.218 181 P C 0.403 177.742 177.300 0.064 0.000 1.152 181 P CA 1.170 64.301 63.100 0.051 0.000 0.857 181 P CB 0.275 31.999 31.700 0.040 0.000 0.787 182 D N -1.444 118.982 120.400 0.043 0.000 2.310 182 D HA -0.068 4.576 4.640 0.007 0.000 0.212 182 D C 0.918 177.244 176.300 0.045 0.000 0.965 182 D CA 1.186 55.216 54.000 0.050 0.000 0.879 182 D CB -0.504 40.318 40.800 0.036 0.000 0.921 182 D HN 0.271 nan 8.370 nan 0.000 0.510 183 S N -0.519 115.197 115.700 0.027 0.000 2.661 183 S HA 0.411 4.885 4.470 0.007 0.000 0.245 183 S C -0.235 174.366 174.600 0.001 0.000 1.117 183 S CA -0.709 57.499 58.200 0.014 0.000 1.091 183 S CB 0.138 63.338 63.200 -0.001 0.000 0.887 183 S HN -0.120 nan 8.310 nan 0.000 0.491 184 L N 1.562 122.801 121.223 0.027 0.000 2.385 184 L HA 0.616 4.960 4.340 0.007 0.000 0.273 184 L C 0.433 177.340 176.870 0.061 0.000 0.990 184 L CA -0.148 54.706 54.840 0.023 0.000 0.821 184 L CB 1.847 43.927 42.059 0.035 0.000 1.279 184 L HN 0.350 nan 8.230 nan 0.000 0.412 188 H N -0.120 118.768 119.070 -0.303 0.000 2.470 188 H HA 0.297 4.857 4.556 0.007 0.000 0.289 188 H C 2.047 177.319 175.328 -0.093 0.000 1.033 188 H CA 1.780 57.649 56.048 -0.299 0.000 1.331 188 H CB -0.310 29.302 29.762 -0.249 0.000 1.414 188 H HN 0.392 nan 8.280 nan 0.000 0.545 189 S N -0.765 114.953 115.700 0.030 0.000 2.371 189 S HA 0.143 4.617 4.470 0.007 0.000 0.221 189 S C -0.086 174.393 174.600 -0.202 0.000 1.036 189 S CA 0.468 58.666 58.200 -0.004 0.000 0.965 189 S CB 0.083 63.328 63.200 0.075 0.000 0.845 189 S HN 0.551 nan 8.310 nan 0.000 0.475 190 F N 1.273 121.224 119.950 0.002 0.000 2.371 190 F HA 0.417 4.949 4.527 0.007 0.000 0.343 190 F C -2.241 173.574 175.800 0.025 0.000 1.150 190 F CA -2.413 55.592 58.000 0.009 0.000 1.220 190 F CB 1.011 40.000 39.000 -0.019 0.000 1.475 190 F HN 0.027 nan 8.300 nan 0.000 0.521 191 P HA -0.133 nan 4.420 nan 0.000 0.215 191 P C 1.778 179.201 177.300 0.205 0.000 1.157 191 P CA 2.053 65.231 63.100 0.130 0.000 0.863 191 P CB 0.225 31.938 31.700 0.021 0.000 0.787 192 E N -0.238 120.060 120.200 0.164 0.000 2.396 192 E HA -0.138 4.216 4.350 0.007 0.000 0.200 192 E C 1.778 178.483 176.600 0.175 0.000 1.023 192 E CA 1.114 57.609 56.400 0.158 0.000 0.857 192 E CB -1.378 28.401 29.700 0.130 0.000 0.775 192 E HN 0.248 nan 8.360 nan 0.000 0.525 193 L N -2.391 118.949 121.223 0.195 0.000 2.653 193 L HA 0.141 4.485 4.340 0.007 0.000 0.230 193 L C 2.515 179.478 176.870 0.155 0.000 1.055 193 L CA 0.113 55.034 54.840 0.135 0.000 0.880 193 L CB 0.008 42.077 42.059 0.017 0.000 1.195 193 L HN 0.612 nan 8.230 nan 0.000 0.492 194 W N 2.331 123.650 121.300 0.032 0.000 2.363 194 W HA -0.192 4.472 4.660 0.007 0.000 0.296 194 W C 1.846 178.451 176.519 0.143 0.000 1.212 194 W CA 1.509 58.912 57.345 0.097 0.000 1.260 194 W CB -0.119 29.472 29.460 0.219 0.000 1.131 194 W HN 0.239 nan 8.180 nan 0.000 0.530 195 N N 1.035 119.893 118.700 0.263 0.000 2.006 195 N HA -0.213 4.531 4.740 0.007 0.000 0.196 195 N C 1.723 177.265 175.510 0.054 0.000 1.057 195 N CA 2.007 55.144 53.050 0.144 0.000 0.853 195 N CB -1.056 37.545 38.487 0.190 0.000 1.051 195 N HN 0.082 nan 8.380 nan 0.000 0.423 196 L N 2.111 123.419 121.223 0.143 0.000 2.103 196 L HA -0.217 4.127 4.340 0.007 0.000 0.215 196 L C 2.409 179.374 176.870 0.158 0.000 1.080 196 L CA 1.543 56.524 54.840 0.235 0.000 0.764 196 L CB -0.860 41.364 42.059 0.275 0.000 0.890 196 L HN 0.368 nan 8.230 nan 0.000 0.435 197 E N -0.602 119.626 120.200 0.047 0.000 2.072 197 E HA -0.256 4.098 4.350 0.007 0.000 0.191 197 E C 2.282 178.823 176.600 -0.100 0.000 0.985 197 E CA 0.919 57.309 56.400 -0.016 0.000 0.801 197 E CB -0.035 29.612 29.700 -0.089 0.000 0.750 197 E HN 0.264 nan 8.360 nan 0.000 0.452 198 K N 0.784 121.050 120.400 -0.223 0.000 2.044 198 K HA -0.230 4.094 4.320 0.007 0.000 0.210 198 K C 2.310 178.827 176.600 -0.140 0.000 1.049 198 K CA 2.098 58.252 56.287 -0.222 0.000 0.927 198 K CB -0.334 32.026 32.500 -0.233 0.000 0.713 198 K HN 0.141 nan 8.250 nan 0.000 0.443 199 R N 0.347 120.758 120.500 -0.149 0.000 2.036 199 R HA 0.022 4.366 4.340 0.007 0.000 0.216 199 R C 2.509 178.670 176.300 -0.232 0.000 1.241 199 R CA 1.508 57.448 56.100 -0.267 0.000 0.964 199 R CB -1.675 28.338 30.300 -0.478 0.000 0.828 199 R HN 0.237 nan 8.270 nan 0.000 0.468 200 F N 0.438 120.390 119.950 0.004 0.000 2.269 200 F HA 0.135 4.666 4.527 0.007 0.000 0.301 200 F C 2.364 178.176 175.800 0.021 0.000 1.082 200 F CA 1.547 59.556 58.000 0.015 0.000 1.360 200 F CB -0.397 38.620 39.000 0.029 0.000 1.041 200 F HN 0.655 nan 8.300 nan 0.000 0.512 201 G N -0.659 108.248 108.800 0.177 0.000 2.396 201 G HA2 -0.306 3.658 3.960 0.007 0.000 0.242 201 G HA3 -0.306 3.658 3.960 0.007 0.000 0.242 201 G C 0.450 175.482 174.900 0.220 0.000 1.069 201 G CA 0.425 45.611 45.100 0.144 0.000 0.633 201 G HN 0.735 nan 8.290 nan 0.000 0.517 202 S N 0.021 115.851 115.700 0.217 0.000 2.640 202 S HA 0.694 5.168 4.470 0.007 0.000 0.320 202 S C 1.203 175.908 174.600 0.174 0.000 1.097 202 S CA 0.178 58.510 58.200 0.219 0.000 1.092 202 S CB 2.348 65.640 63.200 0.153 0.000 0.988 202 S HN 0.886 nan 8.310 nan 0.000 0.470 203 V N 4.077 124.088 119.914 0.161 0.000 2.222 203 V HA -0.251 3.873 4.120 0.007 0.000 0.252 203 V C 2.438 178.642 176.094 0.183 0.000 1.060 203 V CA 2.101 64.502 62.300 0.169 0.000 1.027 203 V CB -0.888 31.074 31.823 0.231 0.000 0.644 203 V HN 0.885 nan 8.190 nan 0.000 0.448 204 I N -0.886 119.844 120.570 0.267 0.000 2.145 204 I HA -0.286 3.888 4.170 0.007 0.000 0.244 204 I C 2.413 178.571 176.117 0.069 0.000 1.075 204 I CA 1.999 63.419 61.300 0.200 0.000 1.332 204 I CB -0.987 37.151 38.000 0.230 0.000 1.033 204 I HN 0.314 nan 8.210 nan 0.000 0.410 205 L N 0.776 122.021 121.223 0.036 0.000 2.005 205 L HA -0.083 4.261 4.340 0.007 0.000 0.207 205 L C 2.544 179.292 176.870 -0.204 0.000 1.072 205 L CA 2.227 57.032 54.840 -0.058 0.000 0.744 205 L CB -1.329 40.711 42.059 -0.032 0.000 0.895 205 L HN 0.240 nan 8.230 nan 0.000 0.433 206 G N -1.216 107.457 108.800 -0.211 0.000 2.514 206 G HA2 -0.334 3.630 3.960 0.007 0.000 0.217 206 G HA3 -0.334 3.630 3.960 0.007 0.000 0.217 206 G C 1.660 176.422 174.900 -0.230 0.000 1.198 206 G CA 1.202 46.059 45.100 -0.405 0.000 0.780 206 G HN 0.596 nan 8.290 nan 0.000 0.565 207 A N 0.798 123.583 122.820 -0.059 0.000 1.915 207 A HA -0.148 4.176 4.320 0.007 0.000 0.220 207 A C 2.398 179.948 177.584 -0.057 0.000 1.198 207 A CA 1.893 53.917 52.037 -0.021 0.000 0.647 207 A CB -0.422 18.588 19.000 0.016 0.000 0.825 207 A HN 0.314 nan 8.150 nan 0.000 0.456 208 I N -0.953 119.571 120.570 -0.076 0.000 2.179 208 I HA -0.190 3.984 4.170 0.007 0.000 0.242 208 I C 2.582 178.634 176.117 -0.109 0.000 1.088 208 I CA 1.408 62.663 61.300 -0.074 0.000 1.357 208 I CB -1.209 36.753 38.000 -0.064 0.000 1.051 208 I HN 0.315 nan 8.210 nan 0.000 0.409 209 R N 1.266 121.639 120.500 -0.212 0.000 2.122 209 R HA -0.166 4.178 4.340 0.007 0.000 0.236 209 R C 2.363 178.594 176.300 -0.115 0.000 1.129 209 R CA 2.151 58.106 56.100 -0.243 0.000 0.925 209 R CB -0.882 29.054 30.300 -0.607 0.000 0.850 209 R HN 0.336 nan 8.270 nan 0.000 0.431 210 S N 0.347 115.990 115.700 -0.095 0.000 2.459 210 S HA -0.130 4.344 4.470 0.007 0.000 0.204 210 S C 1.732 176.334 174.600 0.003 0.000 1.102 210 S CA 1.876 60.075 58.200 -0.002 0.000 1.258 210 S CB -0.605 62.617 63.200 0.037 0.000 1.033 210 S HN 0.591 nan 8.310 nan 0.000 0.398 211 K N 0.836 121.240 120.400 0.006 0.000 3.386 211 K HA 0.457 4.781 4.320 0.007 0.000 0.290 211 K C 0.346 176.946 176.600 -0.000 0.000 0.745 211 K CA 1.005 57.298 56.287 0.010 0.000 1.009 211 K CB -2.018 30.490 32.500 0.014 0.000 1.031 211 K HN 0.915 nan 8.250 nan 0.000 0.406 212 L N -3.282 117.938 121.223 -0.005 0.000 3.859 212 L HA 0.690 5.034 4.340 0.007 0.000 0.385 212 L C 0.403 177.270 176.870 -0.006 0.000 1.296 212 L CA 0.639 55.475 54.840 -0.008 0.000 1.178 212 L CB -1.117 40.932 42.059 -0.016 0.000 1.409 212 L HN 1.209 nan 8.230 nan 0.000 0.600 225 T N 1.070 115.654 114.554 0.051 0.000 2.849 225 T HA 0.543 4.898 4.350 0.007 0.000 0.289 225 T C 0.863 175.604 174.700 0.067 0.000 1.010 225 T CA 1.207 63.340 62.100 0.055 0.000 1.161 225 T CB -0.457 68.440 68.868 0.047 0.000 0.989 225 T HN 1.411 nan 8.240 nan 0.000 0.523 226 S N 0.990 116.734 115.700 0.073 0.000 3.379 226 S HA 0.954 5.428 4.470 0.007 0.000 0.273 226 S C 1.208 175.851 174.600 0.072 0.000 1.027 226 S CA 0.147 58.400 58.200 0.089 0.000 1.098 226 S CB -0.003 63.263 63.200 0.109 0.000 1.317 226 S HN 1.380 nan 8.310 nan 0.000 0.715 227 A N -0.377 122.486 122.820 0.071 0.000 3.988 227 A HA 0.689 5.013 4.320 0.007 0.000 0.172 227 A C 1.389 179.003 177.584 0.050 0.000 1.739 227 A CA 1.663 53.731 52.037 0.052 0.000 1.323 227 A CB -1.538 17.487 19.000 0.042 0.000 1.178 227 A HN 2.715 nan 8.150 nan 0.000 0.402 228 N N -2.936 115.791 118.700 0.045 0.000 6.461 228 N HA 0.348 5.092 4.740 0.007 0.000 0.395 228 N C 0.207 175.738 175.510 0.035 0.000 0.932 228 N CA 2.433 55.510 53.050 0.044 0.000 1.356 228 N CB -1.572 36.952 38.487 0.062 0.000 0.799 228 N HN 2.269 nan 8.380 nan 0.000 0.402 229 K N -1.096 119.324 120.400 0.033 0.000 3.506 229 K HA 0.816 5.140 4.320 0.007 0.000 0.154 229 K C 1.123 177.737 176.600 0.024 0.000 0.966 229 K CA 1.441 57.743 56.287 0.025 0.000 0.896 229 K CB -1.126 31.382 32.500 0.014 0.000 0.679 229 K HN 2.671 nan 8.250 nan 0.000 0.422 230 K N -1.446 118.976 120.400 0.037 0.000 3.193 230 K HA -0.122 4.202 4.320 0.007 0.000 0.294 230 K C 0.763 177.381 176.600 0.030 0.000 1.185 230 K CA 2.739 59.049 56.287 0.040 0.000 0.866 230 K CB -3.137 29.381 32.500 0.030 0.000 1.227 230 K HN 2.379 nan 8.250 nan 0.000 0.467 231 R N -0.370 120.143 120.500 0.022 0.000 2.351 231 R HA 0.703 5.047 4.340 0.007 0.000 0.318 231 R C 1.535 177.832 176.300 -0.004 0.000 1.055 231 R CA 1.739 57.831 56.100 -0.012 0.000 0.968 231 R CB -1.296 28.990 30.300 -0.025 0.000 0.974 231 R HN 2.401 nan 8.270 nan 0.000 0.439 232 Q N -0.260 119.507 119.800 -0.055 0.000 2.434 232 Q HA -0.135 4.209 4.340 0.007 0.000 0.366 232 Q C 1.410 177.519 176.000 0.182 0.000 1.398 232 Q CA 2.436 58.215 55.803 -0.039 0.000 1.074 232 Q CB -2.787 25.680 28.738 -0.453 0.000 1.236 232 Q HN 2.296 nan 8.270 nan 0.000 0.329 233 R N -0.094 120.491 120.500 0.143 0.000 2.285 233 R HA 0.400 4.745 4.340 0.007 0.000 0.213 233 R C 1.812 178.244 176.300 0.220 0.000 1.068 233 R CA 1.936 58.139 56.100 0.172 0.000 1.004 233 R CB -0.698 29.667 30.300 0.108 0.000 0.873 233 R HN 2.143 nan 8.270 nan 0.000 0.467 234 G N 0.487 109.439 108.800 0.254 0.000 2.661 234 G HA2 0.239 4.203 3.960 0.007 0.000 0.272 234 G HA3 0.239 4.203 3.960 0.007 0.000 0.272 234 G C 0.700 175.779 174.900 0.299 0.000 1.296 234 G CA 0.335 45.598 45.100 0.272 0.000 0.998 234 G HN 0.861 nan 8.290 nan 0.000 0.553 235 S N -1.200 114.623 115.700 0.205 0.000 2.652 235 S HA 0.785 5.259 4.470 0.007 0.000 0.267 235 S C -0.258 174.352 174.600 0.017 0.000 1.201 235 S CA 0.392 58.588 58.200 -0.006 0.000 0.996 235 S CB 0.909 64.077 63.200 -0.053 0.000 1.054 235 S HN 1.706 nan 8.310 nan 0.000 0.561 236 F N -3.432 116.403 119.950 -0.192 0.000 3.265 236 F HA 0.775 5.306 4.527 0.006 0.000 0.328 236 F C -0.564 175.003 175.800 -0.388 0.000 1.117 236 F CA -0.516 57.242 58.000 -0.403 0.000 0.850 236 F CB 0.742 39.129 39.000 -1.022 0.000 1.470 236 F HN 0.807 nan 8.300 nan 0.000 0.473 237 S N -0.863 114.776 115.700 -0.101 0.000 3.359 237 S HA 0.888 5.362 4.470 0.007 0.000 0.323 237 S C -2.126 172.086 174.600 -0.648 0.000 1.143 237 S CA -0.615 57.389 58.200 -0.326 0.000 0.989 237 S CB 0.931 63.905 63.200 -0.375 0.000 1.375 237 S HN 0.628 nan 8.310 nan 0.000 0.728 238 F N 0.482 120.367 119.950 -0.109 0.000 2.601 238 F HA 0.641 5.172 4.527 0.008 0.000 0.309 238 F C 0.501 176.208 175.800 -0.154 0.000 1.089 238 F CA -0.898 57.043 58.000 -0.099 0.000 0.940 238 F CB 1.119 40.080 39.000 -0.066 0.000 1.273 238 F HN 0.611 nan 8.300 nan 0.000 0.450 239 L N 1.508 122.777 121.223 0.077 0.000 2.584 239 L HA 0.480 4.824 4.340 0.007 0.000 0.272 239 L C 1.073 177.940 176.870 -0.005 0.000 1.195 239 L CA 0.981 55.825 54.840 0.007 0.000 0.920 239 L CB -1.058 41.020 42.059 0.032 0.000 1.173 239 L HN 1.354 nan 8.230 nan 0.000 0.489 240 G N 1.169 109.938 108.800 -0.052 0.000 2.232 240 G HA2 0.448 4.412 3.960 0.007 0.000 0.226 240 G HA3 0.448 4.412 3.960 0.007 0.000 0.226 240 G C 1.565 176.418 174.900 -0.078 0.000 0.996 240 G CA 0.754 45.819 45.100 -0.058 0.000 0.626 240 G HN 3.308 nan 8.290 nan 0.000 0.509 244 T N 1.912 116.388 114.554 -0.130 0.000 2.737 244 T HA -0.166 4.188 4.350 0.007 0.000 0.269 244 T C 1.584 176.058 174.700 -0.377 0.000 1.040 244 T CA 1.621 63.592 62.100 -0.216 0.000 1.142 244 T CB -0.212 68.550 68.868 -0.177 0.000 0.861 244 T HN 0.235 nan 8.240 nan 0.000 0.456 245 L N 0.973 121.880 121.223 -0.526 0.000 1.994 245 L HA -0.061 4.284 4.340 0.007 0.000 0.208 245 L C 2.518 179.209 176.870 -0.298 0.000 1.071 245 L CA 1.973 56.475 54.840 -0.563 0.000 0.745 245 L CB -1.408 40.370 42.059 -0.469 0.000 0.892 245 L HN 0.118 nan 8.230 nan 0.000 0.431 246 T N -0.277 114.158 114.554 -0.198 0.000 2.720 246 T HA -0.173 4.181 4.350 0.007 0.000 0.268 246 T C 1.431 176.054 174.700 -0.128 0.000 1.037 246 T CA 1.669 63.689 62.100 -0.134 0.000 1.144 246 T CB -0.338 68.475 68.868 -0.092 0.000 0.864 246 T HN 0.448 nan 8.240 nan 0.000 0.444 247 D N 1.118 121.436 120.400 -0.136 0.000 2.117 247 D HA 0.002 4.646 4.640 0.007 0.000 0.197 247 D C 2.276 178.505 176.300 -0.119 0.000 0.987 247 D CA 1.145 55.077 54.000 -0.113 0.000 0.829 247 D CB -0.526 40.208 40.800 -0.111 0.000 0.961 247 D HN 0.405 nan 8.370 nan 0.000 0.460 248 A N 0.550 123.270 122.820 -0.166 0.000 1.940 248 A HA -0.163 4.161 4.320 0.007 0.000 0.219 248 A C 2.304 179.802 177.584 -0.144 0.000 1.176 248 A CA 1.037 52.974 52.037 -0.165 0.000 0.631 248 A CB -0.718 18.142 19.000 -0.234 0.000 0.814 248 A HN 0.240 nan 8.150 nan 0.000 0.446 249 I N -1.023 119.449 120.570 -0.163 0.000 2.353 249 I HA -0.244 3.930 4.170 0.007 0.000 0.248 249 I C 2.208 178.316 176.117 -0.015 0.000 1.119 249 I CA 0.740 61.966 61.300 -0.122 0.000 1.417 249 I CB -0.396 37.526 38.000 -0.131 0.000 1.078 249 I HN 0.336 nan 8.210 nan 0.000 0.421 250 C N 0.925 120.201 119.300 -0.040 0.000 2.448 250 C HA -0.050 4.414 4.460 0.007 0.000 0.280 250 C C 2.348 177.330 174.990 -0.013 0.000 1.398 250 C CA 0.448 59.453 59.018 -0.022 0.000 1.774 250 C CB -0.863 26.853 27.740 -0.040 0.000 1.888 250 C HN 0.345 nan 8.230 nan 0.000 0.519 251 K N 1.003 121.392 120.400 -0.018 0.000 2.525 251 K HA 0.014 4.338 4.320 0.007 0.000 0.192 251 K C 0.192 176.801 176.600 0.015 0.000 1.029 251 K CA 0.873 57.153 56.287 -0.011 0.000 1.029 251 K CB -0.326 32.159 32.500 -0.025 0.000 0.814 251 K HN 0.551 nan 8.250 nan 0.000 0.503 252 D N -0.234 120.194 120.400 0.046 0.000 2.431 252 D HA 0.155 4.799 4.640 0.007 0.000 0.213 252 D C -0.320 176.011 176.300 0.052 0.000 1.130 252 D CA 0.019 54.064 54.000 0.076 0.000 0.834 252 D CB 0.541 41.454 40.800 0.188 0.000 0.985 252 D HN -0.037 nan 8.370 nan 0.000 0.504 253 L N 1.151 122.392 121.223 0.030 0.000 2.362 253 L HA 0.517 4.861 4.340 0.007 0.000 0.275 253 L C 0.423 177.290 176.870 -0.005 0.000 0.998 253 L CA -0.998 53.849 54.840 0.012 0.000 0.820 253 L CB 1.987 44.052 42.059 0.010 0.000 1.270 253 L HN -0.206 nan 8.230 nan 0.000 0.415 254 R N 1.201 121.694 120.500 -0.010 0.000 2.726 254 R HA 0.040 4.384 4.340 0.007 0.000 0.272 254 R C 0.937 177.222 176.300 -0.026 0.000 1.097 254 R CA -0.527 55.563 56.100 -0.016 0.000 1.198 254 R CB 0.778 31.069 30.300 -0.015 0.000 1.114 254 R HN 0.642 nan 8.270 nan 0.000 0.550 255 E N 1.199 121.384 120.200 -0.026 0.000 2.265 255 E HA -0.202 4.152 4.350 0.007 0.000 0.196 255 E C 0.424 176.998 176.600 -0.043 0.000 0.996 255 E CA 1.834 58.214 56.400 -0.032 0.000 0.832 255 E CB 0.095 29.779 29.700 -0.027 0.000 0.756 255 E HN 0.658 nan 8.360 nan 0.000 0.491 256 D N -1.043 119.333 120.400 -0.039 0.000 2.348 256 D HA -0.075 4.569 4.640 0.007 0.000 0.211 256 D C 1.654 177.915 176.300 -0.064 0.000 0.998 256 D CA 0.224 54.195 54.000 -0.048 0.000 0.873 256 D CB 0.100 40.882 40.800 -0.030 0.000 0.925 256 D HN 0.052 nan 8.370 nan 0.000 0.524 257 E N -0.363 119.804 120.200 -0.055 0.000 2.033 257 E HA 0.113 4.467 4.350 0.007 0.000 0.189 257 E C -0.027 176.514 176.600 -0.097 0.000 0.979 257 E CA 0.331 56.697 56.400 -0.056 0.000 0.802 257 E CB 0.135 29.817 29.700 -0.029 0.000 0.763 257 E HN 0.211 nan 8.360 nan 0.000 0.449 258 L N 1.873 123.045 121.223 -0.085 0.000 2.259 258 L HA 0.299 4.644 4.340 0.007 0.000 0.288 258 L C -0.953 175.849 176.870 -0.114 0.000 1.051 258 L CA 0.051 54.834 54.840 -0.095 0.000 0.824 258 L CB 0.699 42.723 42.059 -0.058 0.000 1.206 258 L HN -0.099 nan 8.230 nan 0.000 0.429 259 R N 6.356 126.753 120.500 -0.173 0.000 2.278 259 R HA 0.432 4.776 4.340 0.007 0.000 0.322 259 R C -0.758 175.496 176.300 -0.076 0.000 1.058 259 R CA -0.623 55.384 56.100 -0.154 0.000 0.991 259 R CB 0.499 30.626 30.300 -0.288 0.000 1.140 259 R HN 0.589 nan 8.270 nan 0.000 0.518 260 L N 2.010 123.208 121.223 -0.042 0.000 2.475 260 L HA 0.134 4.478 4.340 0.007 0.000 0.253 260 L C 1.061 177.934 176.870 0.005 0.000 1.198 260 L CA -0.486 54.345 54.840 -0.016 0.000 0.814 260 L CB 0.313 42.360 42.059 -0.020 0.000 1.134 260 L HN 0.701 nan 8.230 nan 0.000 0.478 261 N N -1.067 117.641 118.700 0.013 0.000 2.809 261 N HA -0.227 4.517 4.740 0.007 0.000 0.244 261 N C 0.395 175.932 175.510 0.045 0.000 1.018 261 N CA 1.443 54.506 53.050 0.021 0.000 0.917 261 N CB -1.140 37.354 38.487 0.012 0.000 1.130 261 N HN 0.867 nan 8.380 nan 0.000 0.591 262 S N 0.872 116.616 115.700 0.073 0.000 3.489 262 S HA 0.314 4.788 4.470 0.007 0.000 0.227 262 S C 0.607 175.307 174.600 0.166 0.000 1.360 262 S CA -0.626 57.656 58.200 0.137 0.000 0.934 262 S CB 0.138 63.453 63.200 0.193 0.000 1.410 262 S HN 0.394 nan 8.310 nan 0.000 0.483 263 R N 1.959 122.512 120.500 0.090 0.000 2.442 263 R HA 0.362 4.706 4.340 0.007 0.000 0.291 263 R C -0.880 175.432 176.300 0.019 0.000 1.069 263 R CA -0.232 55.900 56.100 0.052 0.000 1.022 263 R CB 0.302 30.616 30.300 0.025 0.000 0.976 263 R HN 0.228 nan 8.270 nan 0.000 0.443 264 V N 7.295 127.186 119.914 -0.038 0.000 2.508 264 V HA 0.018 4.142 4.120 0.007 0.000 0.281 264 V C 1.148 177.199 176.094 -0.072 0.000 1.041 264 V CA 0.085 62.308 62.300 -0.128 0.000 1.016 264 V CB 1.010 32.692 31.823 -0.235 0.000 0.984 264 V HN 0.843 nan 8.190 nan 0.000 0.478 265 L N 3.272 124.462 121.223 -0.055 0.000 2.445 265 L HA 0.414 4.758 4.340 0.007 0.000 0.207 265 L C 1.049 177.912 176.870 -0.013 0.000 1.053 265 L CA 0.784 55.611 54.840 -0.021 0.000 0.841 265 L CB -0.041 42.016 42.059 -0.003 0.000 1.074 265 L HN 0.766 nan 8.230 nan 0.000 0.479 266 E N 0.513 120.703 120.200 -0.018 0.000 2.393 266 E HA 0.759 5.113 4.350 0.007 0.000 0.273 266 E C -1.382 175.227 176.600 0.016 0.000 0.918 266 E CA -0.559 55.849 56.400 0.012 0.000 0.773 266 E CB 2.096 31.814 29.700 0.030 0.000 1.275 266 E HN 0.104 nan 8.360 nan 0.000 0.451 267 L N 0.591 121.857 121.223 0.071 0.000 2.370 267 L HA 0.843 5.187 4.340 0.007 0.000 0.266 267 L C -0.693 176.290 176.870 0.189 0.000 1.002 267 L CA -1.074 53.858 54.840 0.153 0.000 0.818 267 L CB 2.653 44.827 42.059 0.191 0.000 1.325 267 L HN 0.615 nan 8.230 nan 0.000 0.418 268 S N 0.804 116.640 115.700 0.226 0.000 2.649 268 S HA 0.394 4.868 4.470 0.007 0.000 0.274 268 S C -0.894 173.656 174.600 -0.085 0.000 1.176 268 S CA -0.788 57.449 58.200 0.061 0.000 0.988 268 S CB 1.435 64.661 63.200 0.043 0.000 1.071 268 S HN 0.712 nan 8.310 nan 0.000 0.478 269 C N 1.668 120.705 119.300 -0.437 0.000 2.345 269 C HA 0.924 5.388 4.460 0.007 0.000 0.323 269 C C 0.355 175.079 174.990 -0.444 0.000 1.276 269 C CA -0.921 57.619 59.018 -0.797 0.000 1.543 269 C CB 0.015 26.575 27.740 -1.967 0.000 2.211 269 C HN 0.819 nan 8.230 nan 0.000 0.493 270 S N 2.681 118.203 115.700 -0.296 0.000 2.489 270 S HA 0.781 5.255 4.470 0.007 0.000 0.291 270 S C 0.048 174.553 174.600 -0.159 0.000 1.151 270 S CA -0.436 57.660 58.200 -0.173 0.000 1.082 270 S CB 0.713 63.855 63.200 -0.097 0.000 1.019 270 S HN 0.969 nan 8.310 nan 0.000 0.492 271 C N 1.370 120.599 119.300 -0.118 0.000 3.036 271 C HA 0.955 5.419 4.460 0.007 0.000 0.227 271 C C 1.924 176.884 174.990 -0.050 0.000 2.998 271 C CA 0.473 59.441 59.018 -0.084 0.000 1.926 271 C CB -0.367 27.326 27.740 -0.078 0.000 3.074 271 C HN 1.374 nan 8.230 nan 0.000 0.408 272 T N -0.275 114.258 114.554 -0.035 0.000 2.963 272 T HA 0.203 4.557 4.350 0.007 0.000 0.498 272 T C 0.710 175.398 174.700 -0.020 0.000 0.982 272 T CA 4.233 66.319 62.100 -0.023 0.000 1.949 272 T CB -1.958 66.896 68.868 -0.022 0.000 1.296 272 T HN 2.705 nan 8.240 nan 0.000 0.458 273 E N -2.510 117.681 120.200 -0.016 0.000 3.545 273 E HA 0.363 4.717 4.350 0.007 0.000 0.217 273 E C 0.708 177.302 176.600 -0.010 0.000 1.410 273 E CA 2.030 58.422 56.400 -0.013 0.000 2.126 273 E CB -2.131 27.559 29.700 -0.015 0.000 2.100 273 E HN 2.813 nan 8.360 nan 0.000 0.518 274 D N 0.081 120.476 120.400 -0.009 0.000 2.472 274 D HA 0.897 5.541 4.640 0.007 0.000 0.234 274 D C 0.578 176.875 176.300 -0.006 0.000 1.088 274 D CA 1.659 55.655 54.000 -0.007 0.000 0.882 274 D CB -0.223 40.574 40.800 -0.006 0.000 1.037 274 D HN 2.032 nan 8.370 nan 0.000 0.520 275 S N -0.950 114.746 115.700 -0.005 0.000 6.262 275 S HA 0.927 5.401 4.470 0.007 0.000 0.149 275 S C 0.760 175.358 174.600 -0.004 0.000 1.426 275 S CA 0.918 59.115 58.200 -0.004 0.000 0.943 275 S CB -0.281 62.918 63.200 -0.002 0.000 1.595 275 S HN 1.994 nan 8.310 nan 0.000 0.527 276 A N -0.944 121.874 122.820 -0.003 0.000 3.289 276 A HA 0.877 5.201 4.320 0.007 0.000 0.115 276 A C 0.859 178.445 177.584 0.004 0.000 1.427 276 A CA 0.828 52.862 52.037 -0.004 0.000 2.606 276 A CB -1.126 17.867 19.000 -0.012 0.000 2.953 276 A HN 2.468 nan 8.150 nan 0.000 1.262 277 I N 1.589 122.158 120.570 -0.002 0.000 3.184 277 I HA 0.328 4.502 4.170 0.007 0.000 0.333 277 I C 0.591 176.749 176.117 0.068 0.000 1.214 277 I CA 1.401 62.718 61.300 0.028 0.000 1.465 277 I CB -2.056 35.921 38.000 -0.040 0.000 1.308 277 I HN 1.652 nan 8.210 nan 0.000 0.525 278 D N 3.809 124.259 120.400 0.083 0.000 2.341 278 D HA 0.437 5.081 4.640 0.007 0.000 0.233 278 D C 0.627 176.947 176.300 0.033 0.000 1.270 278 D CA 0.826 54.825 54.000 -0.002 0.000 0.883 278 D CB 0.419 41.149 40.800 -0.116 0.000 1.207 278 D HN 1.734 nan 8.370 nan 0.000 0.471 279 S N -0.677 114.984 115.700 -0.065 0.000 2.519 279 S HA 0.556 5.030 4.470 0.007 0.000 0.309 279 S C -1.705 172.888 174.600 -0.012 0.000 1.100 279 S CA -0.634 57.589 58.200 0.039 0.000 1.059 279 S CB 0.275 63.493 63.200 0.030 0.000 1.008 279 S HN 0.504 nan 8.310 nan 0.000 0.478 280 W N 2.694 124.072 121.300 0.130 0.000 2.570 280 W HA 0.616 5.277 4.660 0.001 0.000 0.337 280 W C 0.147 176.777 176.519 0.185 0.000 1.067 280 W CA -0.459 56.964 57.345 0.130 0.000 1.229 280 W CB 1.689 31.225 29.460 0.128 0.000 1.355 280 W HN 0.678 nan 8.180 nan 0.000 0.555 281 S N 2.097 118.033 115.700 0.394 0.000 2.536 281 S HA 0.782 5.256 4.470 0.007 0.000 0.287 281 S C -1.114 173.628 174.600 0.236 0.000 1.101 281 S CA -0.838 57.540 58.200 0.298 0.000 0.950 281 S CB 1.237 64.534 63.200 0.161 0.000 1.056 281 S HN 0.389 nan 8.310 nan 0.000 0.481 282 I N 2.317 123.012 120.570 0.208 0.000 2.433 282 I HA 0.406 4.580 4.170 0.007 0.000 0.292 282 I C -1.262 174.857 176.117 0.002 0.000 1.001 282 I CA -1.065 60.234 61.300 -0.002 0.000 1.119 282 I CB 1.705 39.512 38.000 -0.322 0.000 1.289 282 I HN 0.568 nan 8.210 nan 0.000 0.438 283 I N 5.602 126.154 120.570 -0.031 0.000 2.337 283 I HA 0.209 4.383 4.170 0.007 0.000 0.285 283 I C 0.284 176.385 176.117 -0.025 0.000 1.041 283 I CA 0.039 61.342 61.300 0.005 0.000 1.199 283 I CB 0.923 38.935 38.000 0.020 0.000 1.370 283 I HN 0.484 nan 8.210 nan 0.000 0.470 284 S N 4.151 119.857 115.700 0.010 0.000 2.537 284 S HA 0.940 5.414 4.470 0.007 0.000 0.301 284 S C 0.040 174.682 174.600 0.069 0.000 1.092 284 S CA -0.747 57.473 58.200 0.033 0.000 1.048 284 S CB 1.955 65.231 63.200 0.126 0.000 1.053 284 S HN 0.625 nan 8.310 nan 0.000 0.501 285 A N 1.681 124.535 122.820 0.056 0.000 2.257 285 A HA 0.757 5.081 4.320 0.007 0.000 0.290 285 A C 0.788 178.408 177.584 0.060 0.000 1.201 285 A CA -0.272 51.795 52.037 0.050 0.000 0.863 285 A CB -0.731 18.290 19.000 0.034 0.000 1.256 285 A HN 1.884 nan 8.150 nan 0.000 0.506 286 S N -2.196 113.530 115.700 0.045 0.000 3.706 286 S HA -0.154 4.320 4.470 0.007 0.000 0.363 286 S C -0.500 174.129 174.600 0.048 0.000 0.999 286 S CA 0.913 59.137 58.200 0.040 0.000 1.143 286 S CB -2.436 60.786 63.200 0.037 0.000 0.902 286 S HN 1.130 nan 8.310 nan 0.000 0.476 287 P HA 0.115 nan 4.420 nan 0.000 0.225 287 P C 0.633 177.956 177.300 0.038 0.000 1.148 287 P CA 2.626 65.759 63.100 0.055 0.000 0.779 287 P CB -0.475 31.259 31.700 0.055 0.000 0.780 288 H N -4.351 114.737 119.070 0.030 0.000 5.336 288 H HA 0.727 5.287 4.556 0.007 0.000 0.087 288 H C 0.604 175.943 175.328 0.018 0.000 1.317 288 H CA 0.829 56.890 56.048 0.021 0.000 0.326 288 H CB 0.171 29.944 29.762 0.018 0.000 1.668 288 H HN 0.409 nan 8.280 nan 0.000 0.096 289 K N 0.451 120.861 120.400 0.016 0.000 2.621 289 K HA 0.798 5.122 4.320 0.007 0.000 0.233 289 K C 0.691 177.300 176.600 0.015 0.000 0.972 289 K CA 0.648 56.943 56.287 0.013 0.000 0.988 289 K CB -0.393 32.113 32.500 0.010 0.000 1.187 289 K HN 2.331 nan 8.250 nan 0.000 0.471 290 R N -1.354 119.156 120.500 0.017 0.000 3.322 290 R HA 0.067 4.411 4.340 0.007 0.000 0.266 290 R C 0.242 176.554 176.300 0.020 0.000 1.072 290 R CA 2.643 58.754 56.100 0.017 0.000 0.715 290 R CB -2.961 27.347 30.300 0.014 0.000 1.199 290 R HN 2.536 nan 8.270 nan 0.000 0.421 291 Q N -1.153 118.661 119.800 0.024 0.000 2.458 291 Q HA 0.991 5.335 4.340 0.007 0.000 0.282 291 Q C 0.387 176.408 176.000 0.035 0.000 1.106 291 Q CA 0.263 56.082 55.803 0.027 0.000 0.814 291 Q CB 1.396 30.151 28.738 0.027 0.000 1.425 291 Q HN 2.410 nan 8.270 nan 0.000 0.437 292 S N -0.338 115.384 115.700 0.037 0.000 2.570 292 S HA 0.850 5.324 4.470 0.007 0.000 0.286 292 S C -0.096 174.534 174.600 0.051 0.000 1.099 292 S CA -0.010 58.216 58.200 0.044 0.000 0.913 292 S CB 1.172 64.393 63.200 0.036 0.000 1.085 292 S HN 1.130 nan 8.310 nan 0.000 0.480 293 E N -0.280 119.959 120.200 0.065 0.000 2.394 293 E HA 0.771 5.125 4.350 0.007 0.000 0.266 293 E C -1.008 175.646 176.600 0.090 0.000 1.065 293 E CA -0.769 55.675 56.400 0.074 0.000 0.885 293 E CB 1.045 30.795 29.700 0.084 0.000 1.659 293 E HN 0.614 nan 8.360 nan 0.000 0.462 294 E N -0.431 119.830 120.200 0.101 0.000 2.454 294 E HA 0.438 4.792 4.350 0.007 0.000 0.279 294 E C -1.606 175.079 176.600 0.141 0.000 1.029 294 E CA -0.525 55.947 56.400 0.119 0.000 0.831 294 E CB 2.331 32.081 29.700 0.084 0.000 1.405 294 E HN 0.493 nan 8.360 nan 0.000 0.463 295 E N -0.319 119.982 120.200 0.170 0.000 2.388 295 E HA 0.455 4.809 4.350 0.007 0.000 0.282 295 E C -1.590 175.035 176.600 0.042 0.000 1.026 295 E CA -0.459 55.992 56.400 0.085 0.000 0.820 295 E CB 1.786 31.593 29.700 0.177 0.000 1.226 295 E HN 0.529 nan 8.360 nan 0.000 0.432 296 S N 1.943 117.528 115.700 -0.192 0.000 2.475 296 S HA 0.813 5.287 4.470 0.007 0.000 0.298 296 S C -0.783 173.596 174.600 -0.368 0.000 1.119 296 S CA -0.289 57.855 58.200 -0.093 0.000 1.085 296 S CB 0.392 63.571 63.200 -0.034 0.000 1.028 296 S HN 0.291 nan 8.310 nan 0.000 0.489 297 F N 0.012 120.073 119.950 0.185 0.000 2.664 297 F HA 0.484 5.022 4.527 0.018 0.000 0.329 297 F C 0.455 176.402 175.800 0.245 0.000 1.090 297 F CA -0.799 57.313 58.000 0.187 0.000 0.978 297 F CB 1.561 40.663 39.000 0.171 0.000 1.378 297 F HN 0.486 nan 8.300 nan 0.000 0.495 298 D N 0.017 120.679 120.400 0.436 0.000 2.380 298 D HA 0.372 5.016 4.640 0.007 0.000 0.212 298 D C 0.073 176.676 176.300 0.505 0.000 1.021 298 D CA 0.704 54.943 54.000 0.398 0.000 0.884 298 D CB 0.868 41.826 40.800 0.263 0.000 1.001 298 D HN 0.422 nan 8.370 nan 0.000 0.506 299 A N 0.047 123.084 122.820 0.362 0.000 2.594 299 A HA 0.634 4.958 4.320 0.007 0.000 0.291 299 A C -1.491 176.046 177.584 -0.078 0.000 1.105 299 A CA -0.511 51.649 52.037 0.204 0.000 0.694 299 A CB 1.967 21.140 19.000 0.288 0.000 1.291 299 A HN -0.118 nan 8.150 nan 0.000 0.410 300 V N 1.931 121.672 119.914 -0.287 0.000 2.612 300 V HA 0.414 4.538 4.120 0.007 0.000 0.301 300 V C -0.424 175.520 176.094 -0.250 0.000 1.059 300 V CA -0.135 61.928 62.300 -0.395 0.000 0.886 300 V CB 1.409 32.783 31.823 -0.748 0.000 1.007 300 V HN 0.815 nan 8.190 nan 0.000 0.426 304 A N 2.238 124.929 122.820 -0.215 0.000 2.346 304 A HA 0.667 4.991 4.320 0.007 0.000 0.252 304 A C -2.508 175.020 177.584 -0.093 0.000 1.089 304 A CA -0.912 51.058 52.037 -0.113 0.000 0.797 304 A CB -0.184 18.774 19.000 -0.069 0.000 1.047 304 A HN 0.109 nan 8.150 nan 0.000 0.494 305 P HA 0.050 nan 4.420 nan 0.000 0.269 305 P C 0.797 178.059 177.300 -0.063 0.000 1.215 305 P CA -0.396 62.688 63.100 -0.027 0.000 0.780 305 P CB 0.374 32.177 31.700 0.172 0.000 0.898 306 L N 3.346 124.387 121.223 -0.304 0.000 2.187 306 L HA -0.162 4.182 4.340 0.007 0.000 0.213 306 L C 2.050 178.968 176.870 0.080 0.000 1.100 306 L CA 1.681 56.465 54.840 -0.092 0.000 0.765 306 L CB -1.353 40.633 42.059 -0.122 0.000 0.904 306 L HN 0.547 nan 8.230 nan 0.000 0.437 307 C N -3.009 116.441 119.300 0.249 0.000 2.472 307 C HA 0.034 4.498 4.460 0.007 0.000 0.278 307 C C 1.952 176.986 174.990 0.073 0.000 1.447 307 C CA 0.050 59.187 59.018 0.199 0.000 1.773 307 C CB -0.852 27.067 27.740 0.299 0.000 1.793 307 C HN 0.437 nan 8.230 nan 0.000 0.544 308 D N 0.823 121.247 120.400 0.041 0.000 2.355 308 D HA 0.087 4.731 4.640 0.007 0.000 0.206 308 D C 2.289 178.592 176.300 0.005 0.000 1.010 308 D CA 0.669 54.673 54.000 0.008 0.000 0.875 308 D CB 0.337 41.131 40.800 -0.010 0.000 0.966 308 D HN 0.428 nan 8.370 nan 0.000 0.512 309 V N 1.788 121.708 119.914 0.010 0.000 2.667 309 V HA -0.232 3.892 4.120 0.007 0.000 0.252 309 V C 2.377 178.468 176.094 -0.005 0.000 1.065 309 V CA 1.547 63.850 62.300 0.004 0.000 1.083 309 V CB -0.352 31.477 31.823 0.011 0.000 0.692 309 V HN 0.194 nan 8.190 nan 0.000 0.468 310 K N 2.722 123.117 120.400 -0.008 0.000 2.026 310 K HA -0.094 4.230 4.320 0.007 0.000 0.208 310 K C 1.382 177.989 176.600 0.011 0.000 1.048 310 K CA 1.586 57.868 56.287 -0.009 0.000 0.929 310 K CB -0.854 31.643 32.500 -0.004 0.000 0.713 310 K HN 0.587 nan 8.250 nan 0.000 0.439 314 I N 1.669 122.313 120.570 0.123 0.000 2.441 314 I HA 0.758 4.932 4.170 0.007 0.000 0.295 314 I C -1.151 175.086 176.117 0.200 0.000 0.994 314 I CA -0.409 60.988 61.300 0.162 0.000 1.144 314 I CB 1.305 39.415 38.000 0.183 0.000 1.314 314 I HN 0.698 nan 8.210 nan 0.000 0.445 315 A N 7.439 130.353 122.820 0.157 0.000 2.475 315 A HA 0.514 4.838 4.320 0.007 0.000 0.301 315 A C -0.241 177.381 177.584 0.062 0.000 1.059 315 A CA -0.845 51.278 52.037 0.143 0.000 0.710 315 A CB 1.583 20.633 19.000 0.083 0.000 1.288 315 A HN 0.843 nan 8.150 nan 0.000 0.408 316 K N 1.412 121.874 120.400 0.103 0.000 2.696 316 K HA 0.158 4.482 4.320 0.007 0.000 0.169 316 K C 1.609 178.165 176.600 -0.072 0.000 1.126 316 K CA -0.086 56.197 56.287 -0.007 0.000 1.251 316 K CB -0.342 32.238 32.500 0.134 0.000 1.753 316 K HN 0.518 nan 8.250 nan 0.000 0.480 317 R N 0.636 121.112 120.500 -0.040 0.000 2.151 317 R HA -0.109 4.235 4.340 0.007 0.000 0.220 317 R C 2.075 178.352 176.300 -0.038 0.000 1.120 317 R CA 2.561 58.630 56.100 -0.053 0.000 0.882 317 R CB -1.139 29.144 30.300 -0.029 0.000 0.806 317 R HN 0.774 nan 8.270 nan 0.000 0.440 318 G N 0.899 109.691 108.800 -0.014 0.000 2.649 318 G HA2 0.051 4.015 3.960 0.007 0.000 0.199 318 G HA3 0.051 4.015 3.960 0.007 0.000 0.199 318 G C -0.076 174.829 174.900 0.008 0.000 1.085 318 G CA -0.244 44.852 45.100 -0.006 0.000 0.804 318 G HN 0.524 nan 8.290 nan 0.000 0.671 319 N N 1.712 120.421 118.700 0.015 0.000 2.498 319 N HA 0.357 5.101 4.740 0.007 0.000 0.287 319 N C -3.166 172.375 175.510 0.051 0.000 1.097 319 N CA -1.469 51.595 53.050 0.023 0.000 0.973 319 N CB 1.599 40.093 38.487 0.012 0.000 1.153 319 N HN -0.162 nan 8.380 nan 0.000 0.472 320 P HA -0.036 nan 4.420 nan 0.000 0.269 320 P C -1.023 176.357 177.300 0.132 0.000 1.205 320 P CA 0.262 63.417 63.100 0.091 0.000 0.780 320 P CB 0.257 31.992 31.700 0.058 0.000 0.858 321 F N 2.546 122.521 119.950 0.042 0.000 2.359 321 F HA 0.351 4.882 4.527 0.007 0.000 0.369 321 F C -0.554 175.310 175.800 0.107 0.000 1.084 321 F CA -0.776 57.260 58.000 0.060 0.000 1.096 321 F CB 0.227 39.275 39.000 0.079 0.000 1.335 321 F HN 0.016 nan 8.300 nan 0.000 0.457 322 L N 6.414 127.532 121.223 -0.175 0.000 2.418 322 L HA 0.063 4.407 4.340 0.007 0.000 0.274 322 L C 0.417 177.397 176.870 0.183 0.000 1.135 322 L CA -0.463 54.370 54.840 -0.013 0.000 0.870 322 L CB 0.591 42.620 42.059 -0.051 0.000 1.154 322 L HN 0.584 nan 8.230 nan 0.000 0.462 323 L N 4.282 125.653 121.223 0.247 0.000 2.645 323 L HA -0.016 4.328 4.340 0.007 0.000 0.234 323 L C 2.140 179.019 176.870 0.016 0.000 1.165 323 L CA 0.444 55.375 54.840 0.151 0.000 0.944 323 L CB -1.528 40.526 42.059 -0.009 0.000 1.149 323 L HN 0.700 nan 8.230 nan 0.000 0.446 324 N N 1.200 120.018 118.700 0.198 0.000 2.096 324 N HA -0.335 4.409 4.740 0.007 0.000 0.195 324 N C 1.868 177.460 175.510 0.136 0.000 1.017 324 N CA 2.308 55.435 53.050 0.128 0.000 0.870 324 N CB -1.135 37.418 38.487 0.111 0.000 1.024 324 N HN 0.569 nan 8.380 nan 0.000 0.434 325 F N 1.310 121.227 119.950 -0.054 0.000 2.373 325 F HA 0.072 4.602 4.527 0.005 0.000 0.300 325 F C 1.030 176.802 175.800 -0.047 0.000 1.080 325 F CA -0.622 57.348 58.000 -0.050 0.000 1.417 325 F CB -0.939 38.027 39.000 -0.056 0.000 1.070 325 F HN -0.078 nan 8.300 nan 0.000 0.546 326 I N 0.621 120.884 120.570 -0.510 0.000 2.664 326 I HA 0.276 4.450 4.170 0.007 0.000 0.284 326 I C -2.644 173.359 176.117 -0.190 0.000 1.154 326 I CA -2.173 58.877 61.300 -0.417 0.000 1.402 326 I CB -0.663 37.094 38.000 -0.405 0.000 1.395 326 I HN -0.201 nan 8.210 nan 0.000 0.545 327 P HA 0.099 nan 4.420 nan 0.000 0.272 327 P C -0.730 176.529 177.300 -0.068 0.000 1.230 327 P CA -0.428 62.615 63.100 -0.094 0.000 0.788 327 P CB 0.483 32.115 31.700 -0.113 0.000 0.949 328 E N 1.265 121.449 120.200 -0.027 0.000 2.052 328 E HA 0.223 4.577 4.350 0.007 0.000 0.283 328 E C -0.932 175.679 176.600 0.018 0.000 1.071 328 E CA -0.494 55.912 56.400 0.011 0.000 0.851 328 E CB 0.234 29.950 29.700 0.026 0.000 1.066 328 E HN 0.082 nan 8.360 nan 0.000 0.396 329 V N 5.153 125.086 119.914 0.033 0.000 2.546 329 V HA 0.114 4.238 4.120 0.007 0.000 0.284 329 V C 0.355 176.379 176.094 -0.116 0.000 1.050 329 V CA -0.449 61.842 62.300 -0.016 0.000 0.981 329 V CB 1.366 33.199 31.823 0.017 0.000 0.990 329 V HN 0.719 nan 8.190 nan 0.000 0.474 330 D N 2.059 122.353 120.400 -0.178 0.000 2.387 330 D HA 0.519 5.163 4.640 0.007 0.000 0.255 330 D C -1.009 175.026 176.300 -0.441 0.000 1.081 330 D CA 0.019 53.936 54.000 -0.138 0.000 0.994 330 D CB 1.639 42.422 40.800 -0.028 0.000 1.127 330 D HN 0.444 nan 8.370 nan 0.000 0.513 331 Y N -1.038 119.288 120.300 0.044 0.000 2.576 331 Y HA 0.314 4.868 4.550 0.007 0.000 0.346 331 Y C -0.102 175.821 175.900 0.038 0.000 1.018 331 Y CA -1.108 57.010 58.100 0.029 0.000 1.050 331 Y CB 1.632 40.116 38.460 0.039 0.000 1.280 331 Y HN -0.060 nan 8.280 nan 0.000 0.474 332 V N 5.164 125.195 119.914 0.196 0.000 2.368 332 V HA 0.289 4.413 4.120 0.007 0.000 0.266 332 V C -2.237 173.980 176.094 0.204 0.000 1.045 332 V CA -1.679 60.713 62.300 0.153 0.000 0.899 332 V CB 0.567 32.450 31.823 0.099 0.000 1.006 332 V HN 0.452 nan 8.190 nan 0.000 0.470 333 P HA 0.607 nan 4.420 nan 0.000 0.288 333 P C -1.025 176.432 177.300 0.262 0.000 1.267 333 P CA -0.356 62.872 63.100 0.212 0.000 0.815 333 P CB 2.074 33.920 31.700 0.243 0.000 0.989 334 L N 0.333 121.744 121.223 0.313 0.000 2.866 334 L HA 0.653 4.997 4.340 0.007 0.000 0.262 334 L C -1.636 175.523 176.870 0.481 0.000 0.986 334 L CA -0.758 54.305 54.840 0.372 0.000 0.925 334 L CB 1.831 44.085 42.059 0.325 0.000 1.484 334 L HN 0.442 nan 8.230 nan 0.000 0.414 335 S N 0.663 116.646 115.700 0.472 0.000 2.542 335 S HA 0.791 5.265 4.470 0.007 0.000 0.293 335 S C -0.701 174.139 174.600 0.400 0.000 1.089 335 S CA -0.735 57.756 58.200 0.486 0.000 0.961 335 S CB 2.005 65.498 63.200 0.489 0.000 1.062 335 S HN 0.581 nan 8.310 nan 0.000 0.483 336 V N 2.787 122.930 119.914 0.383 0.000 2.385 336 V HA 0.377 4.501 4.120 0.007 0.000 0.269 336 V C -0.326 175.819 176.094 0.085 0.000 1.043 336 V CA -0.467 61.936 62.300 0.171 0.000 0.906 336 V CB 0.999 32.984 31.823 0.269 0.000 0.995 336 V HN 0.801 nan 8.190 nan 0.000 0.467 337 V N 6.993 126.885 119.914 -0.037 0.000 2.435 337 V HA 0.493 4.617 4.120 0.007 0.000 0.290 337 V C -0.225 175.788 176.094 -0.136 0.000 1.030 337 V CA -0.555 61.722 62.300 -0.037 0.000 0.881 337 V CB 1.783 33.589 31.823 -0.029 0.000 0.983 337 V HN 0.616 nan 8.190 nan 0.000 0.445 338 I N 4.526 124.962 120.570 -0.223 0.000 2.404 338 I HA 0.673 4.847 4.170 0.007 0.000 0.293 338 I C 0.357 176.359 176.117 -0.191 0.000 0.992 338 I CA 0.367 61.487 61.300 -0.300 0.000 1.149 338 I CB 2.145 39.683 38.000 -0.769 0.000 1.315 338 I HN 0.884 nan 8.210 nan 0.000 0.446 339 T N 0.656 115.197 114.554 -0.022 0.000 2.864 339 T HA 0.730 5.084 4.350 0.007 0.000 0.299 339 T C -0.613 174.158 174.700 0.119 0.000 1.166 339 T CA -0.779 61.352 62.100 0.051 0.000 1.007 339 T CB 1.872 70.877 68.868 0.228 0.000 1.219 339 T HN 0.474 nan 8.240 nan 0.000 0.506 340 T N 1.479 116.061 114.554 0.047 0.000 3.031 340 T HA 0.621 4.975 4.350 0.007 0.000 0.305 340 T C -1.864 172.814 174.700 -0.036 0.000 0.985 340 T CA -0.506 61.620 62.100 0.043 0.000 1.008 340 T CB 0.126 69.009 68.868 0.024 0.000 1.005 340 T HN 0.468 nan 8.240 nan 0.000 0.444 341 F N 2.692 122.603 119.950 -0.065 0.000 2.492 341 F HA 0.567 5.098 4.527 0.007 0.000 0.327 341 F C 0.800 176.552 175.800 -0.080 0.000 1.079 341 F CA -1.168 56.823 58.000 -0.016 0.000 0.967 341 F CB 1.440 40.485 39.000 0.076 0.000 1.169 341 F HN 0.281 nan 8.300 nan 0.000 0.472 342 K N 2.341 122.791 120.400 0.082 0.000 2.412 342 K HA 0.127 4.451 4.320 0.007 0.000 0.281 342 K C 1.212 177.763 176.600 -0.082 0.000 1.027 342 K CA -0.083 56.179 56.287 -0.041 0.000 0.989 342 K CB 0.693 33.173 32.500 -0.034 0.000 0.935 342 K HN 0.627 nan 8.250 nan 0.000 0.475 343 R N 2.262 122.581 120.500 -0.302 0.000 2.133 343 R HA -0.227 4.117 4.340 0.007 0.000 0.247 343 R C 1.132 177.356 176.300 -0.127 0.000 1.151 343 R CA 1.655 57.489 56.100 -0.442 0.000 0.971 343 R CB -0.077 29.860 30.300 -0.605 0.000 0.866 343 R HN 0.702 nan 8.270 nan 0.000 0.447 344 E N 0.146 120.293 120.200 -0.088 0.000 2.396 344 E HA -0.124 4.230 4.350 0.007 0.000 0.200 344 E C 0.794 177.389 176.600 -0.008 0.000 1.023 344 E CA 0.594 56.971 56.400 -0.040 0.000 0.857 344 E CB -0.002 29.676 29.700 -0.037 0.000 0.775 344 E HN 0.379 nan 8.360 nan 0.000 0.525 345 N N 0.030 118.748 118.700 0.031 0.000 2.184 345 N HA 0.039 4.783 4.740 0.007 0.000 0.206 345 N C -0.544 174.996 175.510 0.050 0.000 1.151 345 N CA 0.135 53.220 53.050 0.058 0.000 0.878 345 N CB 1.486 40.050 38.487 0.129 0.000 1.014 345 N HN -0.107 nan 8.380 nan 0.000 0.512 346 V N 2.159 122.116 119.914 0.072 0.000 2.270 346 V HA 0.147 4.271 4.120 0.007 0.000 0.263 346 V C 1.241 177.298 176.094 -0.062 0.000 1.066 346 V CA -0.270 62.057 62.300 0.045 0.000 0.857 346 V CB 0.853 32.840 31.823 0.272 0.000 1.099 346 V HN 0.017 nan 8.190 nan 0.000 0.476 347 K N 3.334 123.591 120.400 -0.237 0.000 2.044 347 K HA -0.118 4.206 4.320 0.007 0.000 0.210 347 K C -0.126 176.148 176.600 -0.542 0.000 1.049 347 K CA 1.835 57.815 56.287 -0.512 0.000 0.927 347 K CB -0.040 31.910 32.500 -0.917 0.000 0.713 347 K HN 0.661 nan 8.250 nan 0.000 0.443 348 Y N 0.677 120.940 120.300 -0.062 0.000 2.915 348 Y HA 0.287 4.841 4.550 0.007 0.000 0.350 348 Y C -2.452 173.349 175.900 -0.165 0.000 1.061 348 Y CA -2.865 55.180 58.100 -0.093 0.000 1.179 348 Y CB 0.639 39.041 38.460 -0.095 0.000 1.180 348 Y HN -0.029 nan 8.280 nan 0.000 0.605 349 P HA 0.202 nan 4.420 nan 0.000 0.274 349 P C -0.557 176.607 177.300 -0.228 0.000 1.237 349 P CA -0.113 62.848 63.100 -0.231 0.000 0.793 349 P CB 1.227 32.820 31.700 -0.179 0.000 0.977 350 L N 0.864 121.853 121.223 -0.390 0.000 2.381 350 L HA 0.457 4.801 4.340 0.007 0.000 0.268 350 L C 0.133 176.968 176.870 -0.058 0.000 0.997 350 L CA -0.935 53.747 54.840 -0.263 0.000 0.818 350 L CB 2.142 43.867 42.059 -0.558 0.000 1.310 350 L HN 0.260 nan 8.230 nan 0.000 0.416 351 E N 1.177 121.479 120.200 0.169 0.000 2.227 351 E HA 0.709 5.063 4.350 0.007 0.000 0.282 351 E C -0.026 176.834 176.600 0.433 0.000 1.015 351 E CA 0.403 56.952 56.400 0.248 0.000 0.823 351 E CB 1.479 31.282 29.700 0.171 0.000 1.081 351 E HN 0.708 nan 8.360 nan 0.000 0.396 352 G N 2.714 111.779 108.800 0.441 0.000 2.302 352 G HA2 -0.120 3.844 3.960 0.007 0.000 0.264 352 G HA3 -0.120 3.844 3.960 0.007 0.000 0.264 352 G C -0.428 174.799 174.900 0.545 0.000 1.335 352 G CA -0.320 44.998 45.100 0.364 0.000 0.982 352 G HN 0.298 nan 8.290 nan 0.000 0.473 353 F N 1.469 121.416 119.950 -0.005 0.000 2.505 353 F HA 0.546 5.077 4.527 0.007 0.000 0.289 353 F C 1.737 177.223 175.800 -0.522 0.000 1.101 353 F CA 0.918 58.836 58.000 -0.137 0.000 1.446 353 F CB 0.314 39.247 39.000 -0.110 0.000 1.123 353 F HN 1.256 nan 8.300 nan 0.000 0.564 354 G N -0.703 107.690 108.800 -0.677 0.000 2.360 354 G HA2 0.428 4.392 3.960 0.007 0.000 0.276 354 G HA3 0.428 4.392 3.960 0.007 0.000 0.276 354 G C -2.107 172.426 174.900 -0.612 0.000 1.256 354 G CA -0.455 43.823 45.100 -1.371 0.000 0.890 354 G HN -0.159 nan 8.290 nan 0.000 0.486 355 V N 0.515 120.231 119.914 -0.331 0.000 2.733 355 V HA 0.620 4.744 4.120 0.007 0.000 0.306 355 V C -0.359 175.733 176.094 -0.002 0.000 1.084 355 V CA -0.543 61.736 62.300 -0.034 0.000 0.905 355 V CB 1.587 33.432 31.823 0.037 0.000 1.010 355 V HN 0.699 nan 8.190 nan 0.000 0.424 356 L N 3.971 125.212 121.223 0.030 0.000 2.325 356 L HA 0.670 5.014 4.340 0.007 0.000 0.278 356 L C -0.598 176.305 176.870 0.056 0.000 1.023 356 L CA -0.906 53.950 54.840 0.026 0.000 0.811 356 L CB 2.089 44.151 42.059 0.006 0.000 1.249 356 L HN 0.380 nan 8.230 nan 0.000 0.431 357 V N 3.764 123.707 119.914 0.049 0.000 2.293 357 V HA 0.264 4.388 4.120 0.007 0.000 0.275 357 V C -2.177 173.945 176.094 0.047 0.000 1.021 357 V CA -1.748 60.589 62.300 0.062 0.000 0.815 357 V CB 1.179 33.038 31.823 0.061 0.000 1.025 357 V HN 0.587 nan 8.190 nan 0.000 0.448 358 P HA 0.046 nan 4.420 nan 0.000 0.263 358 P C 1.167 178.458 177.300 -0.014 0.000 1.195 358 P CA 0.220 63.316 63.100 -0.007 0.000 0.762 358 P CB 0.676 32.357 31.700 -0.032 0.000 0.799 359 S N 3.696 119.373 115.700 -0.038 0.000 2.428 359 S HA -0.305 4.169 4.470 0.007 0.000 0.240 359 S C 1.683 176.277 174.600 -0.011 0.000 1.036 359 S CA 1.472 59.660 58.200 -0.019 0.000 1.009 359 S CB -0.774 62.407 63.200 -0.031 0.000 0.803 359 S HN 0.486 nan 8.310 nan 0.000 0.486 360 K N 1.067 121.438 120.400 -0.047 0.000 2.283 360 K HA -0.025 4.299 4.320 0.007 0.000 0.202 360 K C 1.471 178.132 176.600 0.102 0.000 1.048 360 K CA 1.003 57.284 56.287 -0.010 0.000 0.948 360 K CB -0.033 32.404 32.500 -0.104 0.000 0.742 360 K HN 0.256 nan 8.250 nan 0.000 0.458 361 E N 0.791 121.065 120.200 0.125 0.000 2.516 361 E HA -0.120 4.234 4.350 0.007 0.000 0.199 361 E C 1.332 178.026 176.600 0.157 0.000 1.069 361 E CA 0.542 57.062 56.400 0.201 0.000 0.876 361 E CB 0.209 30.008 29.700 0.164 0.000 0.843 361 E HN 0.482 nan 8.360 nan 0.000 0.530 362 Q N 0.301 120.155 119.800 0.090 0.000 2.167 362 Q HA -0.154 4.190 4.340 0.007 0.000 0.202 362 Q C 1.644 177.668 176.000 0.039 0.000 0.970 362 Q CA 1.003 56.841 55.803 0.060 0.000 0.855 362 Q CB -0.083 28.676 28.738 0.035 0.000 0.911 362 Q HN 0.419 nan 8.270 nan 0.000 0.438 363 Q N -0.527 119.282 119.800 0.015 0.000 2.452 363 Q HA -0.081 4.263 4.340 0.007 0.000 0.214 363 Q C 0.185 176.031 176.000 -0.257 0.000 0.966 363 Q CA 0.649 56.394 55.803 -0.096 0.000 0.964 363 Q CB 0.242 28.911 28.738 -0.116 0.000 0.992 363 Q HN 0.397 nan 8.270 nan 0.000 0.517 364 H N -1.166 117.922 119.070 0.031 0.000 3.367 364 H HA 0.207 4.767 4.556 0.007 0.000 0.257 364 H C 0.894 176.236 175.328 0.023 0.000 1.201 364 H CA 0.473 56.538 56.048 0.028 0.000 1.102 364 H CB 1.685 31.468 29.762 0.036 0.000 1.656 364 H HN 0.500 nan 8.280 nan 0.000 0.662 365 G N 1.308 110.165 108.800 0.095 0.000 2.217 365 G HA2 -0.250 3.714 3.960 0.007 0.000 0.246 365 G HA3 -0.250 3.714 3.960 0.007 0.000 0.246 365 G C 0.278 175.218 174.900 0.066 0.000 0.990 365 G CA 0.006 45.147 45.100 0.068 0.000 0.627 365 G HN 0.235 nan 8.290 nan 0.000 0.522 366 L N 0.735 122.009 121.223 0.084 0.000 2.325 366 L HA 0.579 4.923 4.340 0.007 0.000 0.284 366 L C 1.624 178.530 176.870 0.059 0.000 1.089 366 L CA 0.421 55.301 54.840 0.067 0.000 0.836 366 L CB 0.975 43.079 42.059 0.075 0.000 1.184 366 L HN 0.274 nan 8.230 nan 0.000 0.444 367 K N 1.915 122.345 120.400 0.049 0.000 2.354 367 K HA 0.123 4.448 4.320 0.007 0.000 0.194 367 K C 0.882 177.515 176.600 0.055 0.000 1.038 367 K CA 0.708 57.023 56.287 0.047 0.000 1.052 367 K CB -0.054 32.468 32.500 0.038 0.000 0.861 367 K HN 0.719 nan 8.250 nan 0.000 0.535 368 T N -2.641 111.949 114.554 0.060 0.000 2.824 368 T HA 0.514 4.868 4.350 0.007 0.000 0.277 368 T C 1.273 176.024 174.700 0.085 0.000 0.975 368 T CA -0.514 61.632 62.100 0.078 0.000 0.966 368 T CB 1.080 69.994 68.868 0.077 0.000 1.054 368 T HN 0.049 nan 8.240 nan 0.000 0.533 369 L N 0.405 121.698 121.223 0.116 0.000 2.202 369 L HA 0.451 4.795 4.340 0.007 0.000 0.205 369 L C 1.449 178.375 176.870 0.093 0.000 1.083 369 L CA 0.622 55.519 54.840 0.095 0.000 0.790 369 L CB -0.515 41.607 42.059 0.105 0.000 0.942 369 L HN 1.080 nan 8.230 nan 0.000 0.452 370 G N -0.896 107.995 108.800 0.152 0.000 2.340 370 G HA2 0.342 4.306 3.960 0.007 0.000 0.300 370 G HA3 0.342 4.306 3.960 0.007 0.000 0.300 370 G C -1.370 173.654 174.900 0.207 0.000 1.488 370 G CA -0.070 45.110 45.100 0.134 0.000 0.878 370 G HN -0.104 nan 8.290 nan 0.000 0.618 371 T N -0.848 113.777 114.554 0.119 0.000 2.916 371 T HA 0.696 5.050 4.350 0.007 0.000 0.298 371 T C -0.320 174.418 174.700 0.064 0.000 1.031 371 T CA -0.656 61.514 62.100 0.116 0.000 0.993 371 T CB 1.302 70.204 68.868 0.056 0.000 1.045 371 T HN 0.651 nan 8.240 nan 0.000 0.454 372 L N 3.664 124.980 121.223 0.155 0.000 2.375 372 L HA 0.480 4.824 4.340 0.007 0.000 0.271 372 L C 0.057 177.152 176.870 0.374 0.000 1.107 372 L CA -0.971 53.947 54.840 0.130 0.000 0.806 372 L CB 0.751 42.945 42.059 0.225 0.000 1.146 372 L HN 0.712 nan 8.230 nan 0.000 0.447 373 F N 1.664 121.725 119.950 0.185 0.000 2.467 373 F HA 0.116 4.647 4.527 0.007 0.000 0.349 373 F C 1.479 177.387 175.800 0.180 0.000 1.182 373 F CA -0.747 57.390 58.000 0.228 0.000 1.279 373 F CB 0.421 39.513 39.000 0.153 0.000 1.626 373 F HN 0.658 nan 8.300 nan 0.000 0.596 374 S N 0.730 116.673 115.700 0.405 0.000 2.365 374 S HA -0.194 4.281 4.470 0.007 0.000 0.221 374 S C 1.472 176.242 174.600 0.284 0.000 1.037 374 S CA 1.368 59.766 58.200 0.329 0.000 1.060 374 S CB -0.308 63.086 63.200 0.322 0.000 0.974 374 S HN 0.649 nan 8.310 nan 0.000 0.427 379 P HA -0.173 nan 4.420 nan 0.000 0.221 379 P C 0.963 178.342 177.300 0.133 0.000 1.145 379 P CA 1.688 64.875 63.100 0.144 0.000 0.795 379 P CB 0.242 32.007 31.700 0.108 0.000 0.775 380 D N -0.328 120.162 120.400 0.150 0.000 2.312 380 D HA -0.138 4.506 4.640 0.007 0.000 0.211 380 D C 1.587 177.950 176.300 0.104 0.000 0.964 380 D CA 0.568 54.633 54.000 0.109 0.000 0.877 380 D CB -0.778 40.083 40.800 0.101 0.000 0.924 380 D HN 0.076 nan 8.370 nan 0.000 0.515 381 R N 0.673 121.262 120.500 0.148 0.000 2.357 381 R HA 0.354 4.698 4.340 0.007 0.000 0.202 381 R C 0.543 176.914 176.300 0.118 0.000 1.047 381 R CA 0.565 56.749 56.100 0.139 0.000 1.034 381 R CB -0.317 30.105 30.300 0.203 0.000 0.875 381 R HN 0.330 nan 8.270 nan 0.000 0.473 382 A N 0.536 123.411 122.820 0.091 0.000 2.586 382 A HA 0.490 4.814 4.320 0.007 0.000 0.291 382 A C -2.853 174.745 177.584 0.024 0.000 1.062 382 A CA -1.315 50.753 52.037 0.052 0.000 0.666 382 A CB 1.087 20.120 19.000 0.056 0.000 1.281 382 A HN -0.150 nan 8.150 nan 0.000 0.421 383 P HA 0.078 nan 4.420 nan 0.000 0.264 383 P C 0.597 177.875 177.300 -0.036 0.000 1.193 383 P CA -0.014 63.071 63.100 -0.025 0.000 0.763 383 P CB 0.420 32.094 31.700 -0.044 0.000 0.810 384 N N 2.964 121.647 118.700 -0.029 0.000 2.651 384 N HA -0.163 4.581 4.740 0.007 0.000 0.193 384 N C 0.305 175.761 175.510 -0.089 0.000 1.149 384 N CA 0.764 53.791 53.050 -0.038 0.000 0.933 384 N CB -0.549 37.928 38.487 -0.018 0.000 0.974 384 N HN 0.448 nan 8.380 nan 0.000 0.448 385 N N -0.137 118.499 118.700 -0.107 0.000 2.275 385 N HA 0.101 4.845 4.740 0.007 0.000 0.236 385 N C -0.479 174.907 175.510 -0.207 0.000 1.154 385 N CA -0.420 52.542 53.050 -0.146 0.000 0.866 385 N CB 0.531 38.959 38.487 -0.098 0.000 1.093 385 N HN 0.051 nan 8.380 nan 0.000 0.515 386 V N 0.221 119.993 119.914 -0.237 0.000 3.188 386 V HA 0.485 4.609 4.120 0.007 0.000 0.305 386 V C -1.888 174.038 176.094 -0.280 0.000 1.232 386 V CA -0.869 61.280 62.300 -0.251 0.000 1.043 386 V CB 2.707 34.458 31.823 -0.120 0.000 1.068 386 V HN 0.131 nan 8.190 nan 0.000 0.439 387 Y N 3.653 123.855 120.300 -0.162 0.000 2.341 387 Y HA 0.640 5.194 4.550 0.007 0.000 0.338 387 Y C -0.361 175.262 175.900 -0.462 0.000 0.965 387 Y CA -0.875 57.011 58.100 -0.358 0.000 1.108 387 Y CB 2.093 40.180 38.460 -0.622 0.000 1.180 387 Y HN 0.487 nan 8.280 nan 0.000 0.458 388 L N 5.597 126.746 121.223 -0.124 0.000 2.265 388 L HA 0.397 4.741 4.340 0.007 0.000 0.289 388 L C -1.645 175.239 176.870 0.023 0.000 1.033 388 L CA -0.691 54.121 54.840 -0.047 0.000 0.814 388 L CB -0.166 41.950 42.059 0.095 0.000 1.203 388 L HN 0.480 nan 8.230 nan 0.000 0.423 389 Y N 3.427 123.833 120.300 0.176 0.000 2.356 389 Y HA 0.357 4.911 4.550 0.007 0.000 0.334 389 Y C 0.440 176.381 175.900 0.069 0.000 0.958 389 Y CA -1.066 57.124 58.100 0.151 0.000 1.196 389 Y CB 1.602 40.147 38.460 0.142 0.000 1.137 389 Y HN 0.443 nan 8.280 nan 0.000 0.485 390 T N 3.246 117.929 114.554 0.215 0.000 2.727 390 T HA 0.214 4.568 4.350 0.007 0.000 0.298 390 T C 0.061 174.647 174.700 -0.189 0.000 0.942 390 T CA -0.248 61.838 62.100 -0.023 0.000 0.997 390 T CB 0.344 69.204 68.868 -0.014 0.000 0.917 390 T HN 0.491 nan 8.240 nan 0.000 0.487 391 T N 4.107 118.508 114.554 -0.254 0.000 2.859 391 T HA 0.564 4.918 4.350 0.007 0.000 0.281 391 T C -0.504 173.948 174.700 -0.412 0.000 1.005 391 T CA -0.448 61.516 62.100 -0.227 0.000 1.025 391 T CB 0.508 69.356 68.868 -0.034 0.000 0.977 391 T HN 0.325 nan 8.240 nan 0.000 0.458 392 F N 1.890 121.902 119.950 0.104 0.000 2.411 392 F HA 0.600 5.131 4.527 0.006 0.000 0.352 392 F C 0.116 175.977 175.800 0.103 0.000 1.123 392 F CA -0.894 57.177 58.000 0.119 0.000 1.044 392 F CB 1.176 40.237 39.000 0.101 0.000 1.135 392 F HN 0.173 nan 8.300 nan 0.000 0.461 393 V N 2.124 122.195 119.914 0.262 0.000 2.815 393 V HA 0.923 5.047 4.120 0.007 0.000 0.314 393 V C 0.463 176.679 176.094 0.204 0.000 1.064 393 V CA -0.111 62.300 62.300 0.186 0.000 0.952 393 V CB 1.119 33.017 31.823 0.125 0.000 1.020 393 V HN 1.071 nan 8.190 nan 0.000 0.439 394 G N 1.811 110.702 108.800 0.151 0.000 2.754 394 G HA2 0.391 4.355 3.960 0.007 0.000 0.241 394 G HA3 0.391 4.355 3.960 0.007 0.000 0.241 394 G C 0.636 175.612 174.900 0.126 0.000 1.281 394 G CA 0.017 45.207 45.100 0.150 0.000 0.971 394 G HN 2.645 nan 8.290 nan 0.000 0.569 395 G N -1.851 107.033 108.800 0.140 0.000 2.829 395 G HA2 0.190 4.154 3.960 0.007 0.000 0.628 395 G HA3 0.190 4.154 3.960 0.007 0.000 0.628 395 G C 1.027 175.966 174.900 0.066 0.000 1.412 395 G CA 0.836 45.989 45.100 0.088 0.000 0.864 395 G HN 2.001 nan 8.290 nan 0.000 0.544 396 S N 0.151 115.869 115.700 0.030 0.000 2.387 396 S HA -0.218 4.256 4.470 0.007 0.000 0.230 396 S C 2.399 177.014 174.600 0.026 0.000 1.035 396 S CA 2.126 60.340 58.200 0.023 0.000 1.014 396 S CB -0.277 62.918 63.200 -0.008 0.000 0.836 396 S HN 0.962 nan 8.310 nan 0.000 0.466 397 R N 1.179 121.691 120.500 0.020 0.000 2.237 397 R HA 0.061 4.405 4.340 0.007 0.000 0.219 397 R C 0.008 176.328 176.300 0.033 0.000 1.080 397 R CA 1.258 57.371 56.100 0.021 0.000 0.995 397 R CB -0.219 30.091 30.300 0.016 0.000 0.875 397 R HN 0.252 nan 8.270 nan 0.000 0.462 398 N N 0.100 118.828 118.700 0.047 0.000 3.357 398 N HA 0.134 4.878 4.740 0.007 0.000 0.206 398 N C -0.501 175.053 175.510 0.073 0.000 1.458 398 N CA -0.409 52.672 53.050 0.052 0.000 0.776 398 N CB 0.899 39.415 38.487 0.048 0.000 1.626 398 N HN 0.056 nan 8.380 nan 0.000 0.644 399 R N 0.291 120.837 120.500 0.077 0.000 2.075 399 R HA 0.066 4.410 4.340 0.007 0.000 0.232 399 R C 0.405 176.763 176.300 0.095 0.000 1.126 399 R CA 0.806 56.968 56.100 0.104 0.000 0.963 399 R CB 0.176 30.537 30.300 0.102 0.000 0.858 399 R HN 0.362 nan 8.270 nan 0.000 0.435 400 E N 0.783 121.019 120.200 0.061 0.000 2.405 400 E HA -0.080 4.274 4.350 0.007 0.000 0.194 400 E C 0.908 177.519 176.600 0.018 0.000 1.149 400 E CA 0.387 56.807 56.400 0.034 0.000 0.933 400 E CB 0.240 29.953 29.700 0.022 0.000 1.028 400 E HN 0.155 nan 8.360 nan 0.000 0.487 401 L N -1.061 120.186 121.223 0.039 0.000 2.642 401 L HA 0.285 4.629 4.340 0.007 0.000 0.233 401 L C 1.797 178.690 176.870 0.039 0.000 1.077 401 L CA 0.635 55.492 54.840 0.029 0.000 0.879 401 L CB 0.103 42.189 42.059 0.046 0.000 1.151 401 L HN -0.002 nan 8.230 nan 0.000 0.495 402 A N -0.424 122.450 122.820 0.090 0.000 2.014 402 A HA -0.077 4.247 4.320 0.007 0.000 0.218 402 A C 1.841 179.381 177.584 -0.074 0.000 1.163 402 A CA 1.099 53.241 52.037 0.176 0.000 0.652 402 A CB -0.292 18.939 19.000 0.385 0.000 0.808 402 A HN 0.411 nan 8.150 nan 0.000 0.449 403 K N 0.215 120.469 120.400 -0.243 0.000 2.446 403 K HA 0.410 4.734 4.320 0.007 0.000 0.203 403 K C 0.468 176.907 176.600 -0.269 0.000 1.027 403 K CA 0.147 56.122 56.287 -0.521 0.000 1.166 403 K CB 0.174 32.429 32.500 -0.407 0.000 0.869 403 K HN 0.411 nan 8.250 nan 0.000 0.504 404 A N 1.836 124.558 122.820 -0.163 0.000 2.406 404 A HA 0.183 4.507 4.320 0.007 0.000 0.243 404 A C 0.580 178.078 177.584 -0.143 0.000 1.082 404 A CA -0.368 51.595 52.037 -0.123 0.000 0.786 404 A CB 0.276 19.221 19.000 -0.091 0.000 1.029 404 A HN 0.340 nan 8.150 nan 0.000 0.495 405 S N 0.444 116.072 115.700 -0.119 0.000 2.579 405 S HA 0.155 4.629 4.470 0.007 0.000 0.275 405 S C 1.117 175.598 174.600 -0.199 0.000 1.345 405 S CA 0.231 58.362 58.200 -0.115 0.000 1.031 405 S CB 0.639 63.792 63.200 -0.078 0.000 0.892 405 S HN 0.830 nan 8.310 nan 0.000 0.529 406 R N 1.038 121.402 120.500 -0.226 0.000 2.139 406 R HA -0.131 4.213 4.340 0.007 0.000 0.243 406 R C 1.783 177.946 176.300 -0.228 0.000 1.145 406 R CA 2.093 57.972 56.100 -0.368 0.000 0.976 406 R CB -1.092 29.100 30.300 -0.179 0.000 0.866 406 R HN 0.854 nan 8.270 nan 0.000 0.449 407 T N 0.510 114.979 114.554 -0.141 0.000 2.588 407 T HA -0.145 4.209 4.350 0.007 0.000 0.261 407 T C 1.446 176.086 174.700 -0.100 0.000 1.069 407 T CA 1.655 63.693 62.100 -0.104 0.000 1.172 407 T CB -0.281 68.545 68.868 -0.071 0.000 0.863 407 T HN 0.398 nan 8.240 nan 0.000 0.408 408 E N 0.626 120.771 120.200 -0.092 0.000 2.147 408 E HA -0.150 4.204 4.350 0.007 0.000 0.199 408 E C 2.175 178.725 176.600 -0.083 0.000 1.005 408 E CA 1.027 57.382 56.400 -0.074 0.000 0.810 408 E CB -0.367 29.293 29.700 -0.067 0.000 0.736 408 E HN 0.390 nan 8.360 nan 0.000 0.460 409 L N 0.611 121.753 121.223 -0.134 0.000 2.027 409 L HA -0.204 4.140 4.340 0.007 0.000 0.206 409 L C 2.609 179.419 176.870 -0.101 0.000 1.074 409 L CA 1.212 55.970 54.840 -0.137 0.000 0.745 409 L CB -0.421 41.480 42.059 -0.264 0.000 0.898 409 L HN 0.077 nan 8.230 nan 0.000 0.433 410 K N 0.009 120.337 120.400 -0.121 0.000 2.059 410 K HA -0.243 4.081 4.320 0.007 0.000 0.212 410 K C 2.062 178.648 176.600 -0.023 0.000 1.050 410 K CA 1.634 57.872 56.287 -0.081 0.000 0.927 410 K CB 0.051 32.491 32.500 -0.100 0.000 0.714 410 K HN 0.234 nan 8.250 nan 0.000 0.447 411 E N 0.659 120.844 120.200 -0.025 0.000 2.047 411 E HA -0.149 4.205 4.350 0.007 0.000 0.191 411 E C 2.142 178.752 176.600 0.018 0.000 0.987 411 E CA 0.729 57.132 56.400 0.004 0.000 0.799 411 E CB -0.135 29.562 29.700 -0.005 0.000 0.752 411 E HN 0.341 nan 8.360 nan 0.000 0.449 412 I N 0.937 121.509 120.570 0.003 0.000 2.118 412 I HA -0.257 3.917 4.170 0.007 0.000 0.241 412 I C 2.563 178.698 176.117 0.030 0.000 1.070 412 I CA 1.032 62.341 61.300 0.014 0.000 1.327 412 I CB -1.286 36.718 38.000 0.007 0.000 1.034 412 I HN -0.039 nan 8.210 nan 0.000 0.405 413 V N 0.706 120.639 119.914 0.032 0.000 2.287 413 V HA -0.298 3.826 4.120 0.007 0.000 0.248 413 V C 2.606 178.752 176.094 0.087 0.000 1.053 413 V CA 2.449 64.783 62.300 0.056 0.000 1.027 413 V CB -0.941 30.920 31.823 0.063 0.000 0.646 413 V HN 0.457 nan 8.190 nan 0.000 0.447 414 T N -0.738 113.893 114.554 0.128 0.000 2.684 414 T HA -0.249 4.105 4.350 0.007 0.000 0.267 414 T C 2.155 176.906 174.700 0.085 0.000 1.036 414 T CA 2.028 64.240 62.100 0.186 0.000 1.148 414 T CB -0.389 68.601 68.868 0.205 0.000 0.863 414 T HN 0.526 nan 8.240 nan 0.000 0.436 415 S N 0.831 116.567 115.700 0.060 0.000 2.365 415 S HA -0.215 4.259 4.470 0.007 0.000 0.225 415 S C 1.756 176.369 174.600 0.021 0.000 1.039 415 S CA 1.972 60.195 58.200 0.038 0.000 1.033 415 S CB -0.607 62.612 63.200 0.033 0.000 0.887 415 S HN 0.422 nan 8.310 nan 0.000 0.447 416 D N 0.975 121.385 120.400 0.017 0.000 2.117 416 D HA 0.017 4.661 4.640 0.007 0.000 0.198 416 D C 1.974 178.251 176.300 -0.038 0.000 0.982 416 D CA 0.843 54.844 54.000 0.002 0.000 0.828 416 D CB -0.463 40.345 40.800 0.013 0.000 0.967 416 D HN 0.375 nan 8.370 nan 0.000 0.464 417 L N 0.552 121.735 121.223 -0.067 0.000 2.131 417 L HA -0.163 4.181 4.340 0.007 0.000 0.210 417 L C 2.388 179.152 176.870 -0.177 0.000 1.092 417 L CA 1.006 55.739 54.840 -0.178 0.000 0.759 417 L CB -0.280 41.626 42.059 -0.255 0.000 0.903 417 L HN 0.050 nan 8.230 nan 0.000 0.435 418 K N 0.360 120.703 120.400 -0.095 0.000 2.001 418 K HA -0.255 4.069 4.320 0.007 0.000 0.208 418 K C 2.155 178.744 176.600 -0.019 0.000 1.048 418 K CA 1.652 57.904 56.287 -0.057 0.000 0.932 418 K CB -0.063 32.436 32.500 -0.002 0.000 0.715 418 K HN 0.252 nan 8.250 nan 0.000 0.437 419 Q N 0.372 120.168 119.800 -0.007 0.000 2.224 419 Q HA -0.109 4.235 4.340 0.007 0.000 0.203 419 Q C 1.959 177.956 176.000 -0.006 0.000 0.970 419 Q CA 1.020 56.828 55.803 0.010 0.000 0.865 419 Q CB 0.140 28.887 28.738 0.015 0.000 0.922 419 Q HN 0.368 nan 8.270 nan 0.000 0.445 420 L N -0.553 120.648 121.223 -0.037 0.000 2.130 420 L HA 0.008 4.352 4.340 0.007 0.000 0.200 420 L C 1.796 178.620 176.870 -0.077 0.000 1.075 420 L CA 0.557 55.362 54.840 -0.059 0.000 0.768 420 L CB 0.101 42.118 42.059 -0.070 0.000 0.933 420 L HN 0.234 nan 8.230 nan 0.000 0.451 421 L N -0.899 120.252 121.223 -0.119 0.000 2.693 421 L HA 0.356 4.700 4.340 0.007 0.000 0.235 421 L C 0.926 177.774 176.870 -0.038 0.000 1.127 421 L CA 0.317 55.077 54.840 -0.135 0.000 0.914 421 L CB 0.091 41.951 42.059 -0.332 0.000 1.193 421 L HN 0.407 nan 8.230 nan 0.000 0.502 422 G N 1.673 110.478 108.800 0.008 0.000 2.256 422 G HA2 -0.224 3.740 3.960 0.007 0.000 0.272 422 G HA3 -0.224 3.740 3.960 0.007 0.000 0.272 422 G C 0.279 175.090 174.900 -0.148 0.000 1.076 422 G CA 0.143 45.219 45.100 -0.038 0.000 0.882 422 G HN 0.490 nan 8.290 nan 0.000 0.497 423 A N -0.101 122.611 122.820 -0.180 0.000 2.409 423 A HA 0.634 4.958 4.320 0.007 0.000 0.267 423 A C 0.465 178.005 177.584 -0.072 0.000 1.127 423 A CA 0.060 51.935 52.037 -0.270 0.000 0.795 423 A CB 0.405 18.982 19.000 -0.706 0.000 1.061 423 A HN 0.548 nan 8.150 nan 0.000 0.502 424 E N 1.619 121.846 120.200 0.046 0.000 2.166 424 E HA 0.548 4.902 4.350 0.007 0.000 0.275 424 E C 0.645 177.375 176.600 0.216 0.000 0.941 424 E CA 0.315 56.776 56.400 0.101 0.000 0.784 424 E CB 1.533 31.259 29.700 0.043 0.000 1.115 424 E HN 1.343 nan 8.360 nan 0.000 0.399 425 G N 2.629 111.533 108.800 0.173 0.000 2.681 425 G HA2 -0.202 3.762 3.960 0.007 0.000 0.220 425 G HA3 -0.202 3.762 3.960 0.007 0.000 0.220 425 G C -0.685 174.319 174.900 0.174 0.000 1.353 425 G CA -0.833 44.353 45.100 0.144 0.000 0.872 425 G HN 0.461 nan 8.290 nan 0.000 0.557 426 E N 0.903 121.111 120.200 0.014 0.000 2.313 426 E HA 0.400 4.754 4.350 0.007 0.000 0.272 426 E C -1.436 174.892 176.600 -0.453 0.000 1.038 426 E CA -1.778 54.557 56.400 -0.108 0.000 0.863 426 E CB 0.769 30.411 29.700 -0.096 0.000 1.060 426 E HN 0.175 nan 8.360 nan 0.000 0.402 427 P HA -0.148 nan 4.420 nan 0.000 0.225 427 P C 0.321 177.206 177.300 -0.692 0.000 1.141 427 P CA 1.332 63.776 63.100 -1.092 0.000 0.774 427 P CB 0.196 31.623 31.700 -0.454 0.000 0.760 428 T N -5.023 109.289 114.554 -0.404 0.000 10.235 428 T HA -0.293 4.061 4.350 0.007 0.000 0.395 428 T C 0.006 174.687 174.700 -0.032 0.000 1.613 428 T CA 2.058 64.041 62.100 -0.193 0.000 2.565 428 T CB -1.477 67.280 68.868 -0.185 0.000 2.818 428 T HN 0.324 nan 8.240 nan 0.000 1.101 429 Y N -0.638 119.524 120.300 -0.229 0.000 2.457 429 Y HA 0.466 5.020 4.550 0.006 0.000 0.322 429 Y C -2.029 173.766 175.900 -0.175 0.000 1.218 429 Y CA -1.025 56.977 58.100 -0.163 0.000 1.116 429 Y CB 1.277 39.658 38.460 -0.133 0.000 1.335 429 Y HN 0.030 nan 8.280 nan 0.000 0.452 430 V N 6.059 125.452 119.914 -0.867 0.000 2.733 430 V HA 0.591 4.715 4.120 0.007 0.000 0.306 430 V C -1.035 174.638 176.094 -0.702 0.000 1.084 430 V CA -0.838 61.092 62.300 -0.617 0.000 0.905 430 V CB 1.944 33.568 31.823 -0.333 0.000 1.010 430 V HN 0.803 nan 8.190 nan 0.000 0.424 431 N N 1.971 120.367 118.700 -0.506 0.000 2.732 431 N HA 0.641 5.385 4.740 0.007 0.000 0.259 431 N C -1.821 173.658 175.510 -0.052 0.000 1.402 431 N CA -0.332 52.554 53.050 -0.274 0.000 0.829 431 N CB 2.808 41.087 38.487 -0.346 0.000 1.495 431 N HN 1.045 nan 8.380 nan 0.000 0.511 432 H N -0.334 118.683 119.070 -0.089 0.000 2.969 432 H HA 0.477 5.038 4.556 0.007 0.000 0.304 432 H C -2.050 173.304 175.328 0.043 0.000 1.400 432 H CA -0.616 55.416 56.048 -0.025 0.000 1.182 432 H CB 0.701 30.440 29.762 -0.038 0.000 1.865 432 H HN 0.418 nan 8.280 nan 0.000 0.512 433 L N 2.073 123.224 121.223 -0.120 0.000 2.431 433 L HA 0.455 4.799 4.340 0.007 0.000 0.266 433 L C -1.831 174.967 176.870 -0.120 0.000 0.978 433 L CA -0.797 53.877 54.840 -0.275 0.000 0.822 433 L CB 1.817 43.727 42.059 -0.248 0.000 1.310 433 L HN 0.656 nan 8.230 nan 0.000 0.409 434 Y N 3.624 123.732 120.300 -0.319 0.000 2.331 434 Y HA 0.570 5.125 4.550 0.007 0.000 0.338 434 Y C -1.701 174.061 175.900 -0.231 0.000 0.976 434 Y CA -1.077 56.953 58.100 -0.117 0.000 1.137 434 Y CB 0.972 39.429 38.460 -0.004 0.000 1.172 434 Y HN 0.601 nan 8.280 nan 0.000 0.478 435 W N 5.418 126.468 121.300 -0.416 0.000 2.294 435 W HA 0.345 5.008 4.660 0.006 0.000 0.314 435 W C 1.121 177.176 176.519 -0.774 0.000 1.044 435 W CA -0.463 56.588 57.345 -0.490 0.000 1.284 435 W CB 1.573 30.907 29.460 -0.210 0.000 1.231 435 W HN 0.719 nan 8.180 nan 0.000 0.419 436 S N 1.556 116.819 115.700 -0.729 0.000 2.481 436 S HA -0.009 4.465 4.470 0.007 0.000 0.231 436 S C 0.612 175.150 174.600 -0.104 0.000 0.996 436 S CA 0.614 58.542 58.200 -0.453 0.000 0.942 436 S CB -0.034 63.027 63.200 -0.231 0.000 0.768 436 S HN 0.512 nan 8.310 nan 0.000 0.520 437 K N 0.512 120.858 120.400 -0.090 0.000 3.098 437 K HA 0.522 4.846 4.320 0.007 0.000 0.170 437 K C 0.555 177.120 176.600 -0.058 0.000 1.106 437 K CA 0.187 56.416 56.287 -0.097 0.000 0.864 437 K CB 1.103 33.321 32.500 -0.469 0.000 1.047 437 K HN 0.200 nan 8.250 nan 0.000 0.609 438 A N 1.341 124.155 122.820 -0.010 0.000 1.873 438 A HA 0.067 4.391 4.320 0.007 0.000 0.215 438 A C 0.238 177.512 177.584 -0.517 0.000 1.186 438 A CA 1.242 53.108 52.037 -0.285 0.000 0.616 438 A CB -0.045 18.890 19.000 -0.108 0.000 0.823 438 A HN 0.392 nan 8.150 nan 0.000 0.442 439 F N -1.925 117.995 119.950 -0.051 0.000 2.588 439 F HA 0.492 5.023 4.527 0.008 0.000 0.310 439 F C -2.836 172.919 175.800 -0.074 0.000 1.082 439 F CA -2.690 55.240 58.000 -0.116 0.000 0.929 439 F CB 1.816 40.674 39.000 -0.237 0.000 1.254 439 F HN -0.208 nan 8.300 nan 0.000 0.455 440 P HA 0.159 nan 4.420 nan 0.000 0.276 440 P C -0.852 176.184 177.300 -0.440 0.000 1.235 440 P CA -0.164 62.694 63.100 -0.402 0.000 0.772 440 P CB 0.700 32.058 31.700 -0.570 0.000 0.871 441 L N 5.507 126.471 121.223 -0.433 0.000 2.282 441 L HA 0.223 4.567 4.340 0.007 0.000 0.287 441 L C -0.454 176.181 176.870 -0.390 0.000 1.075 441 L CA -0.420 54.209 54.840 -0.351 0.000 0.839 441 L CB -1.070 40.856 42.059 -0.221 0.000 1.219 441 L HN 0.392 nan 8.230 nan 0.000 0.434 442 Y N 4.586 124.430 120.300 -0.760 0.000 2.576 442 Y HA 0.157 4.710 4.550 0.006 0.000 0.348 442 Y C 1.382 176.986 175.900 -0.493 0.000 1.212 442 Y CA -0.566 56.826 58.100 -1.180 0.000 1.683 442 Y CB 0.151 38.114 38.460 -0.827 0.000 1.484 442 Y HN 0.748 nan 8.280 nan 0.000 0.477 443 G N 0.227 108.966 108.800 -0.102 0.000 2.630 443 G HA2 0.209 4.173 3.960 0.007 0.000 0.223 443 G HA3 0.209 4.173 3.960 0.007 0.000 0.223 443 G C 0.933 175.849 174.900 0.026 0.000 1.434 443 G CA 0.373 45.472 45.100 -0.002 0.000 1.057 443 G HN 0.689 nan 8.290 nan 0.000 0.570 444 H N -0.630 118.428 119.070 -0.020 0.000 2.256 444 H HA -0.116 4.444 4.556 0.007 0.000 0.299 444 H C 2.117 177.322 175.328 -0.204 0.000 1.071 444 H CA 1.871 57.845 56.048 -0.123 0.000 1.280 444 H CB -1.279 28.396 29.762 -0.145 0.000 1.370 444 H HN 0.704 nan 8.280 nan 0.000 0.490 445 N N -1.350 117.267 118.700 -0.138 0.000 2.535 445 N HA -0.017 4.727 4.740 0.007 0.000 0.203 445 N C 0.716 176.181 175.510 -0.075 0.000 1.301 445 N CA 0.277 53.246 53.050 -0.134 0.000 0.859 445 N CB -0.361 38.070 38.487 -0.093 0.000 1.055 445 N HN 0.612 nan 8.380 nan 0.000 0.457 446 Y N 1.371 121.585 120.300 -0.144 0.000 2.571 446 Y HA -0.055 4.500 4.550 0.007 0.000 0.294 446 Y C 1.120 176.932 175.900 -0.147 0.000 1.141 446 Y CA 0.763 58.776 58.100 -0.146 0.000 1.308 446 Y CB 0.149 38.510 38.460 -0.166 0.000 1.002 446 Y HN 0.183 nan 8.280 nan 0.000 0.551 447 D N -1.645 118.724 120.400 -0.052 0.000 2.224 447 D HA -0.138 4.506 4.640 0.007 0.000 0.205 447 D C 2.272 178.523 176.300 -0.081 0.000 0.965 447 D CA 1.461 55.440 54.000 -0.034 0.000 0.852 447 D CB -0.311 40.516 40.800 0.045 0.000 0.947 447 D HN 0.397 nan 8.370 nan 0.000 0.494 448 S N -0.255 115.378 115.700 -0.111 0.000 2.439 448 S HA -0.016 4.458 4.470 0.007 0.000 0.224 448 S C 2.114 176.605 174.600 -0.181 0.000 1.029 448 S CA 0.157 58.294 58.200 -0.105 0.000 0.946 448 S CB -0.346 62.811 63.200 -0.071 0.000 0.797 448 S HN 0.041 nan 8.310 nan 0.000 0.504 449 V N 2.873 122.594 119.914 -0.323 0.000 2.287 449 V HA -0.172 3.952 4.120 0.007 0.000 0.248 449 V C 2.604 178.470 176.094 -0.380 0.000 1.053 449 V CA 2.051 64.083 62.300 -0.446 0.000 1.027 449 V CB -1.000 30.292 31.823 -0.885 0.000 0.646 449 V HN 0.488 nan 8.190 nan 0.000 0.447 450 L N -0.180 120.822 121.223 -0.368 0.000 2.081 450 L HA -0.234 4.110 4.340 0.007 0.000 0.212 450 L C 2.411 179.188 176.870 -0.155 0.000 1.080 450 L CA 1.776 56.469 54.840 -0.245 0.000 0.754 450 L CB -0.931 41.017 42.059 -0.184 0.000 0.893 450 L HN 0.404 nan 8.230 nan 0.000 0.433 451 D N 0.275 120.605 120.400 -0.116 0.000 2.144 451 D HA -0.171 4.473 4.640 0.007 0.000 0.199 451 D C 2.208 178.499 176.300 -0.015 0.000 0.984 451 D CA 1.599 55.570 54.000 -0.047 0.000 0.834 451 D CB 0.115 40.901 40.800 -0.022 0.000 0.955 451 D HN 0.381 nan 8.370 nan 0.000 0.465 452 A N 1.124 123.916 122.820 -0.046 0.000 1.898 452 A HA -0.107 4.217 4.320 0.007 0.000 0.216 452 A C 2.365 179.918 177.584 -0.050 0.000 1.181 452 A CA 0.665 52.706 52.037 0.008 0.000 0.620 452 A CB -0.668 18.230 19.000 -0.170 0.000 0.819 452 A HN 0.151 nan 8.150 nan 0.000 0.442 453 I N 0.071 120.527 120.570 -0.190 0.000 2.264 453 I HA -0.258 3.916 4.170 0.007 0.000 0.248 453 I C 1.665 177.717 176.117 -0.108 0.000 1.111 453 I CA 1.515 62.664 61.300 -0.251 0.000 1.382 453 I CB -0.420 37.358 38.000 -0.370 0.000 1.060 453 I HN 0.299 nan 8.210 nan 0.000 0.418 454 D N 0.713 121.078 120.400 -0.059 0.000 2.162 454 D HA -0.074 4.570 4.640 0.007 0.000 0.203 454 D C 1.347 177.658 176.300 0.019 0.000 0.967 454 D CA 0.604 54.591 54.000 -0.022 0.000 0.840 454 D CB -0.002 40.789 40.800 -0.016 0.000 0.972 454 D HN 0.284 nan 8.370 nan 0.000 0.482 458 K N 0.921 121.275 120.400 -0.076 0.000 2.137 458 K HA 0.126 4.450 4.320 0.007 0.000 0.202 458 K C 1.440 178.022 176.600 -0.030 0.000 1.052 458 K CA 0.788 57.044 56.287 -0.050 0.000 0.961 458 K CB 0.097 32.590 32.500 -0.012 0.000 0.741 458 K HN -0.008 nan 8.250 nan 0.000 0.452 459 N N 0.415 119.116 118.700 0.002 0.000 2.446 459 N HA -0.026 4.718 4.740 0.007 0.000 0.179 459 N C -0.300 175.166 175.510 -0.073 0.000 1.054 459 N CA 0.601 53.669 53.050 0.029 0.000 0.905 459 N CB 0.370 38.976 38.487 0.197 0.000 0.973 459 N HN -0.003 nan 8.380 nan 0.000 0.448 460 L N 2.018 123.162 121.223 -0.132 0.000 2.408 460 L HA 0.425 4.769 4.340 0.007 0.000 0.257 460 L C -2.395 174.504 176.870 0.049 0.000 1.053 460 L CA -2.013 52.782 54.840 -0.075 0.000 0.922 460 L CB 1.433 43.436 42.059 -0.093 0.000 1.261 460 L HN -0.229 nan 8.230 nan 0.000 0.458 461 P HA 0.283 nan 4.420 nan 0.000 0.266 461 P C 0.930 178.292 177.300 0.103 0.000 1.195 461 P CA 0.741 63.844 63.100 0.004 0.000 0.768 461 P CB 0.851 32.617 31.700 0.110 0.000 0.838 462 G N 1.396 109.928 108.800 -0.446 0.000 2.320 462 G HA2 -0.268 3.696 3.960 0.007 0.000 0.242 462 G HA3 -0.268 3.696 3.960 0.007 0.000 0.242 462 G C -0.149 174.530 174.900 -0.369 0.000 1.033 462 G CA -0.025 44.835 45.100 -0.400 0.000 0.620 462 G HN 0.608 nan 8.290 nan 0.000 0.517 463 L N 1.596 122.489 121.223 -0.550 0.000 2.313 463 L HA 0.756 5.100 4.340 0.007 0.000 0.282 463 L C -0.804 175.641 176.870 -0.709 0.000 1.092 463 L CA -0.648 53.813 54.840 -0.631 0.000 0.831 463 L CB 0.103 41.796 42.059 -0.610 0.000 1.159 463 L HN 0.067 nan 8.230 nan 0.000 0.442 464 F N 5.130 124.924 119.950 -0.261 0.000 2.518 464 F HA 0.345 4.875 4.527 0.005 0.000 0.323 464 F C -0.524 175.214 175.800 -0.104 0.000 1.129 464 F CA -0.574 57.335 58.000 -0.152 0.000 0.920 464 F CB 1.165 40.072 39.000 -0.155 0.000 1.160 464 F HN 0.354 nan 8.300 nan 0.000 0.440 465 Y N 2.012 122.295 120.300 -0.028 0.000 2.320 465 Y HA 0.652 5.206 4.550 0.006 0.000 0.324 465 Y C -0.016 175.878 175.900 -0.009 0.000 1.190 465 Y CA -0.638 57.430 58.100 -0.054 0.000 1.215 465 Y CB 1.655 40.063 38.460 -0.087 0.000 1.221 465 Y HN 0.661 nan 8.280 nan 0.000 0.486 466 A N 4.089 126.645 122.820 -0.441 0.000 3.019 466 A HA 0.420 4.744 4.320 0.007 0.000 0.202 466 A C 0.433 177.829 177.584 -0.313 0.000 0.924 466 A CA 0.096 52.012 52.037 -0.202 0.000 1.156 466 A CB -0.799 18.126 19.000 -0.126 0.000 1.265 466 A HN 1.005 nan 8.150 nan 0.000 0.526 467 G N 1.035 109.491 108.800 -0.574 0.000 2.522 467 G HA2 0.256 4.220 3.960 0.007 0.000 0.223 467 G HA3 0.256 4.220 3.960 0.007 0.000 0.223 467 G C 0.642 175.607 174.900 0.108 0.000 1.565 467 G CA 0.692 45.649 45.100 -0.239 0.000 1.053 467 G HN 0.774 nan 8.290 nan 0.000 0.547 468 N N -2.166 116.725 118.700 0.319 0.000 2.184 468 N HA 0.048 4.792 4.740 0.007 0.000 0.234 468 N C 0.565 176.364 175.510 0.481 0.000 1.282 468 N CA -0.128 53.106 53.050 0.306 0.000 0.877 468 N CB -0.208 38.388 38.487 0.182 0.000 1.184 468 N HN 0.673 nan 8.380 nan 0.000 0.510 469 H N -0.450 118.836 119.070 0.360 0.000 2.526 469 H HA 0.266 4.826 4.556 0.008 0.000 0.274 469 H C 1.163 176.666 175.328 0.291 0.000 0.999 469 H CA -0.161 56.153 56.048 0.444 0.000 1.157 469 H CB 1.488 31.468 29.762 0.363 0.000 1.407 469 H HN 0.188 nan 8.280 nan 0.000 0.568 470 R N 0.151 120.855 120.500 0.340 0.000 2.081 470 R HA 0.069 4.413 4.340 0.007 0.000 0.158 470 R C 2.330 178.691 176.300 0.101 0.000 1.886 470 R CA 0.708 56.896 56.100 0.147 0.000 1.479 470 R CB -0.337 30.057 30.300 0.155 0.000 1.254 470 R HN 0.240 nan 8.270 nan 0.000 0.475 471 G N 0.169 109.043 108.800 0.123 0.000 2.469 471 G HA2 0.057 4.021 3.960 0.007 0.000 0.220 471 G HA3 0.057 4.021 3.960 0.007 0.000 0.220 471 G C 0.492 175.461 174.900 0.114 0.000 1.136 471 G CA 1.180 46.334 45.100 0.090 0.000 0.759 471 G HN 0.737 nan 8.290 nan 0.000 0.562 472 G N -1.586 107.333 108.800 0.198 0.000 2.333 472 G HA2 0.426 4.390 3.960 0.007 0.000 0.330 472 G HA3 0.426 4.390 3.960 0.007 0.000 0.330 472 G C -1.231 173.743 174.900 0.123 0.000 1.465 472 G CA -0.486 44.743 45.100 0.216 0.000 0.996 472 G HN 0.894 nan 8.290 nan 0.000 0.655 473 L N 0.281 121.510 121.223 0.010 0.000 2.315 473 L HA 0.846 5.190 4.340 0.007 0.000 0.278 473 L C 0.395 177.253 176.870 -0.020 0.000 1.088 473 L CA -1.303 53.529 54.840 -0.014 0.000 0.899 473 L CB 0.171 42.207 42.059 -0.038 0.000 1.277 473 L HN 1.475 nan 8.230 nan 0.000 0.431 474 S N 0.373 116.061 115.700 -0.020 0.000 2.579 474 S HA 0.398 4.872 4.470 0.007 0.000 0.290 474 S C 0.614 175.189 174.600 -0.042 0.000 1.123 474 S CA -0.393 57.782 58.200 -0.043 0.000 0.894 474 S CB 0.859 64.025 63.200 -0.056 0.000 1.095 474 S HN 0.134 nan 8.310 nan 0.000 0.450 475 V N 3.235 123.113 119.914 -0.061 0.000 2.236 475 V HA -0.229 3.895 4.120 0.007 0.000 0.255 475 V C 2.919 179.000 176.094 -0.022 0.000 1.068 475 V CA 2.846 65.117 62.300 -0.049 0.000 1.044 475 V CB -1.734 30.057 31.823 -0.053 0.000 0.653 475 V HN 1.139 nan 8.190 nan 0.000 0.448 476 G N -0.316 108.469 108.800 -0.024 0.000 2.513 476 G HA2 -0.291 3.673 3.960 0.007 0.000 0.219 476 G HA3 -0.291 3.673 3.960 0.007 0.000 0.219 476 G C 1.639 176.548 174.900 0.015 0.000 1.160 476 G CA 1.103 46.206 45.100 0.006 0.000 0.767 476 G HN 0.426 nan 8.290 nan 0.000 0.571 477 K N 0.739 121.144 120.400 0.008 0.000 2.025 477 K HA 0.041 4.365 4.320 0.007 0.000 0.207 477 K C 2.987 179.601 176.600 0.023 0.000 1.049 477 K CA 1.161 57.461 56.287 0.021 0.000 0.933 477 K CB -0.718 31.799 32.500 0.027 0.000 0.714 477 K HN 0.272 nan 8.250 nan 0.000 0.438 478 A N 1.825 124.654 122.820 0.015 0.000 1.908 478 A HA -0.161 4.163 4.320 0.007 0.000 0.218 478 A C 2.289 179.872 177.584 -0.002 0.000 1.181 478 A CA 1.341 53.383 52.037 0.008 0.000 0.627 478 A CB -0.742 18.253 19.000 -0.008 0.000 0.818 478 A HN 0.291 nan 8.150 nan 0.000 0.445 479 L N -0.326 120.898 121.223 0.001 0.000 2.013 479 L HA -0.232 4.112 4.340 0.007 0.000 0.212 479 L C 2.604 179.478 176.870 0.008 0.000 1.073 479 L CA 2.190 57.035 54.840 0.007 0.000 0.753 479 L CB -0.222 41.852 42.059 0.026 0.000 0.890 479 L HN 0.354 nan 8.230 nan 0.000 0.432 480 S N -0.653 115.055 115.700 0.013 0.000 2.383 480 S HA -0.150 4.324 4.470 0.007 0.000 0.227 480 S C 2.003 176.600 174.600 -0.004 0.000 1.026 480 S CA 1.296 59.500 58.200 0.006 0.000 0.981 480 S CB -0.241 62.969 63.200 0.017 0.000 0.818 480 S HN 0.774 nan 8.310 nan 0.000 0.472 481 S N 1.262 116.963 115.700 0.003 0.000 2.453 481 S HA 0.038 4.512 4.470 0.007 0.000 0.231 481 S C 1.957 176.542 174.600 -0.026 0.000 1.005 481 S CA 0.872 59.073 58.200 0.001 0.000 0.949 481 S CB -0.708 62.505 63.200 0.022 0.000 0.774 481 S HN 0.489 nan 8.310 nan 0.000 0.510 482 G N 0.760 109.541 108.800 -0.032 0.000 2.394 482 G HA2 -0.138 3.826 3.960 0.007 0.000 0.214 482 G HA3 -0.138 3.826 3.960 0.007 0.000 0.214 482 G C 1.533 176.402 174.900 -0.052 0.000 1.176 482 G CA 0.887 45.959 45.100 -0.046 0.000 0.786 482 G HN 0.606 nan 8.290 nan 0.000 0.533 483 C N 0.278 119.552 119.300 -0.044 0.000 2.436 483 C HA -0.054 4.410 4.460 0.007 0.000 0.277 483 C C 2.732 177.666 174.990 -0.094 0.000 1.241 483 C CA 1.161 60.137 59.018 -0.070 0.000 1.721 483 C CB -1.070 26.619 27.740 -0.087 0.000 2.043 483 C HN 0.573 nan 8.230 nan 0.000 0.472 484 N N 0.575 119.231 118.700 -0.073 0.000 2.364 484 N HA -0.074 4.671 4.740 0.007 0.000 0.183 484 N C 1.483 176.937 175.510 -0.094 0.000 1.022 484 N CA 1.325 54.333 53.050 -0.071 0.000 0.883 484 N CB -0.086 38.380 38.487 -0.034 0.000 0.965 484 N HN 0.515 nan 8.380 nan 0.000 0.438 485 A N -0.253 122.508 122.820 -0.099 0.000 1.935 485 A HA 0.280 4.604 4.320 0.007 0.000 0.214 485 A C 2.246 179.682 177.584 -0.246 0.000 1.178 485 A CA 1.149 53.101 52.037 -0.141 0.000 0.640 485 A CB -0.811 18.135 19.000 -0.089 0.000 0.825 485 A HN 0.340 nan 8.150 nan 0.000 0.447 486 A N 1.468 124.177 122.820 -0.184 0.000 1.877 486 A HA -0.169 4.155 4.320 0.007 0.000 0.216 486 A C 1.600 179.038 177.584 -0.243 0.000 1.186 486 A CA 1.948 53.868 52.037 -0.194 0.000 0.620 486 A CB -0.718 18.204 19.000 -0.131 0.000 0.822 486 A HN 0.612 nan 8.150 nan 0.000 0.443 487 D N -0.982 119.286 120.400 -0.221 0.000 2.363 487 D HA 0.064 4.708 4.640 0.007 0.000 0.226 487 D C 1.266 177.428 176.300 -0.229 0.000 1.020 487 D CA 0.210 54.074 54.000 -0.228 0.000 0.892 487 D CB -0.153 40.537 40.800 -0.183 0.000 0.900 487 D HN 0.301 nan 8.370 nan 0.000 0.531 488 L N -0.063 120.974 121.223 -0.310 0.000 2.202 488 L HA 0.061 4.405 4.340 0.007 0.000 0.205 488 L C 2.284 178.779 176.870 -0.624 0.000 1.083 488 L CA 0.626 55.238 54.840 -0.380 0.000 0.790 488 L CB -0.067 41.747 42.059 -0.408 0.000 0.942 488 L HN -0.062 nan 8.230 nan 0.000 0.452 489 V N -0.230 119.219 119.914 -0.775 0.000 2.343 489 V HA -0.307 3.817 4.120 0.007 0.000 0.247 489 V C 2.365 178.372 176.094 -0.144 0.000 1.051 489 V CA 1.924 63.877 62.300 -0.577 0.000 1.036 489 V CB -0.358 31.243 31.823 -0.370 0.000 0.654 489 V HN 0.323 nan 8.190 nan 0.000 0.451 490 I N 1.019 121.469 120.570 -0.199 0.000 2.163 490 I HA -0.221 3.953 4.170 0.007 0.000 0.243 490 I C 2.382 178.450 176.117 -0.082 0.000 1.085 490 I CA 2.064 63.261 61.300 -0.171 0.000 1.347 490 I CB -0.496 37.297 38.000 -0.345 0.000 1.044 490 I HN 0.491 nan 8.210 nan 0.000 0.408 491 S N -0.675 114.987 115.700 -0.063 0.000 2.660 491 S HA -0.128 4.346 4.470 0.007 0.000 0.223 491 S C 1.488 176.138 174.600 0.084 0.000 0.963 491 S CA 0.101 58.302 58.200 0.002 0.000 0.932 491 S CB -0.505 62.696 63.200 0.001 0.000 0.775 491 S HN 0.618 nan 8.310 nan 0.000 0.531 492 Y N 1.134 121.423 120.300 -0.018 0.000 2.464 492 Y HA 0.435 4.987 4.550 0.005 0.000 0.288 492 Y C 1.521 177.461 175.900 0.067 0.000 1.133 492 Y CA 0.040 58.181 58.100 0.068 0.000 1.223 492 Y CB -0.203 38.355 38.460 0.164 0.000 1.187 492 Y HN 0.195 nan 8.280 nan 0.000 0.539 493 L N 0.566 121.700 121.223 -0.149 0.000 2.275 493 L HA -0.077 4.267 4.340 0.007 0.000 0.215 493 L C 1.411 178.199 176.870 -0.138 0.000 1.119 493 L CA 1.487 56.195 54.840 -0.220 0.000 0.790 493 L CB -0.204 41.840 42.059 -0.026 0.000 0.919 493 L HN 0.326 nan 8.230 nan 0.000 0.443 494 E N -1.103 119.054 120.200 -0.071 0.000 2.481 494 E HA -0.023 4.331 4.350 0.007 0.000 0.198 494 E C 1.915 178.497 176.600 -0.030 0.000 1.027 494 E CA 0.568 56.949 56.400 -0.032 0.000 0.900 494 E CB 0.345 30.049 29.700 0.006 0.000 0.993 494 E HN 0.404 nan 8.360 nan 0.000 0.482 495 S N 0.623 116.297 115.700 -0.043 0.000 2.522 495 S HA -0.099 4.375 4.470 0.007 0.000 0.227 495 S C 2.083 176.665 174.600 -0.030 0.000 0.986 495 S CA 0.576 58.768 58.200 -0.014 0.000 0.929 495 S CB -0.777 62.437 63.200 0.023 0.000 0.769 495 S HN 0.192 nan 8.310 nan 0.000 0.529 496 V N 0.002 119.875 119.914 -0.067 0.000 2.301 496 V HA -0.046 4.078 4.120 0.007 0.000 0.220 496 V C 1.089 177.167 176.094 -0.026 0.000 0.954 496 V CA 0.647 62.913 62.300 -0.058 0.000 1.009 496 V CB -2.019 29.760 31.823 -0.073 0.000 0.663 496 V HN 0.773 nan 8.190 nan 0.000 0.496 497 S N 0.000 115.687 115.700 -0.021 0.000 2.498 497 S HA 0.000 4.474 4.470 0.007 0.000 0.327 497 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 497 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 497 S HN 0.000 nan 8.310 nan 0.000 0.517