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 1jvd_1_B DATA FIRST_RESID 2 DATA SEQUENCE NINDLKLTLS KAGQEHLLRF WNELEEAQQV ELYAELQAMN FEELNFFFQK DATA SEQUENCE AIEGFNQXXX XXNVDARMEP VPREVLGSAT RDQDQLQAWE SEGLFQISQN DATA SEQUENCE KVAVLLLAGG QGTRXXXAYP KGMYDVGLPS RKTLFQIQAE RILKLQQVAE DATA SEQUENCE KYYGNKCIIP WYIMTSGRTM ESTKEFFTKH KYFGLKKENV IFFQQGMLPA DATA SEQUENCE MSFDGKIILE EKNKVSMAPD GNGGLYRALA AQNIVEDMEQ RGIWSIHVYC DATA SEQUENCE VDNILVKVAD PRFIGFCIQK GADCGAKVVE KTNPTEPVGV VCRVDGVYQV DATA SEQUENCE VEYSEISLAT AQKRSSDGRL LFNAGNIANH FFTVPFLRDV VNVYEPQLQH DATA SEQUENCE HVAQKKIPYV DTQGQLIKPD KPNGIKMEKF VFDIFQFAKK FVVYEVLRED DATA SEQUENCE EFSPLKNADS QNGKDNPTTA RHALMSLHHC WVLNAGGHFI DENGSRLPAI DATA SEQUENCE PRXXXXXXXX XXXXXXXXXX XXXXXVPIQC EISPLISYAG EGLESYVADK DATA SEQUENCE EFHAPLIIDE NGVHELV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.565 175.510 0.092 0.000 1.280 2 N CA 0.000 53.080 53.050 0.049 0.000 0.885 2 N CB 0.000 38.507 38.487 0.033 0.000 1.341 3 I N -1.471 119.112 120.570 0.022 0.000 4.916 3 I HA 0.330 4.499 4.170 -0.003 0.000 0.335 3 I C 0.429 176.482 176.117 -0.107 0.000 1.274 3 I CA -0.098 61.163 61.300 -0.065 0.000 1.365 3 I CB 0.151 38.066 38.000 -0.140 0.000 1.395 3 I HN 0.217 nan 8.210 nan 0.000 0.485 4 N N 1.379 120.044 118.700 -0.058 0.000 2.463 4 N HA -0.049 4.689 4.740 -0.003 0.000 0.181 4 N C 1.189 176.662 175.510 -0.061 0.000 1.078 4 N CA 0.665 53.676 53.050 -0.066 0.000 0.902 4 N CB 0.123 38.586 38.487 -0.041 0.000 0.970 4 N HN 0.238 nan 8.380 nan 0.000 0.451 5 D N 0.492 120.870 120.400 -0.037 0.000 2.075 5 D HA -0.096 4.542 4.640 -0.003 0.000 0.196 5 D C 1.965 178.224 176.300 -0.068 0.000 0.985 5 D CA 0.629 54.613 54.000 -0.028 0.000 0.834 5 D CB -0.359 40.451 40.800 0.015 0.000 0.987 5 D HN 0.139 nan 8.370 nan 0.000 0.452 6 L N 0.800 121.968 121.223 -0.090 0.000 1.970 6 L HA -0.226 4.113 4.340 -0.003 0.000 0.212 6 L C 2.515 179.245 176.870 -0.234 0.000 1.071 6 L CA 1.460 56.194 54.840 -0.176 0.000 0.751 6 L CB -0.241 41.674 42.059 -0.239 0.000 0.889 6 L HN 0.027 nan 8.230 nan 0.000 0.432 7 K N -0.498 119.764 120.400 -0.230 0.000 2.127 7 K HA -0.282 4.036 4.320 -0.003 0.000 0.208 7 K C 1.994 178.482 176.600 -0.187 0.000 1.047 7 K CA 1.858 58.006 56.287 -0.231 0.000 0.927 7 K CB -0.170 32.211 32.500 -0.198 0.000 0.716 7 K HN 0.156 nan 8.250 nan 0.000 0.450 8 L N 0.279 121.417 121.223 -0.142 0.000 2.072 8 L HA -0.106 4.233 4.340 -0.003 0.000 0.205 8 L C 1.955 178.751 176.870 -0.123 0.000 1.079 8 L CA 1.770 56.543 54.840 -0.112 0.000 0.752 8 L CB -0.537 41.476 42.059 -0.077 0.000 0.906 8 L HN 0.083 nan 8.230 nan 0.000 0.436 9 T N 0.218 114.692 114.554 -0.132 0.000 2.720 9 T HA -0.183 4.165 4.350 -0.003 0.000 0.268 9 T C 1.929 176.499 174.700 -0.217 0.000 1.037 9 T CA 1.970 63.998 62.100 -0.121 0.000 1.144 9 T CB -0.398 68.427 68.868 -0.073 0.000 0.864 9 T HN 0.296 nan 8.240 nan 0.000 0.444 10 L N 0.846 121.852 121.223 -0.362 0.000 2.083 10 L HA -0.108 4.231 4.340 -0.003 0.000 0.209 10 L C 2.817 179.523 176.870 -0.273 0.000 1.083 10 L CA 0.981 55.534 54.840 -0.477 0.000 0.752 10 L CB -0.585 41.153 42.059 -0.536 0.000 0.899 10 L HN 0.240 nan 8.230 nan 0.000 0.433 11 S N -0.254 115.331 115.700 -0.192 0.000 2.371 11 S HA -0.163 4.305 4.470 -0.003 0.000 0.224 11 S C 2.473 177.019 174.600 -0.091 0.000 1.029 11 S CA 1.505 59.630 58.200 -0.125 0.000 0.978 11 S CB -0.298 62.841 63.200 -0.102 0.000 0.833 11 S HN 0.510 nan 8.310 nan 0.000 0.466 12 K N 1.245 121.595 120.400 -0.083 0.000 2.147 12 K HA 0.229 4.547 4.320 -0.003 0.000 0.205 12 K C 2.058 178.634 176.600 -0.040 0.000 1.049 12 K CA 1.466 57.722 56.287 -0.052 0.000 0.936 12 K CB -1.101 31.374 32.500 -0.042 0.000 0.722 12 K HN 0.463 nan 8.250 nan 0.000 0.446 13 A N -0.953 121.832 122.820 -0.057 0.000 2.132 13 A HA 0.450 4.768 4.320 -0.003 0.000 0.213 13 A C 2.108 179.671 177.584 -0.035 0.000 1.154 13 A CA 1.171 53.192 52.037 -0.027 0.000 0.753 13 A CB -0.407 18.590 19.000 -0.005 0.000 0.826 13 A HN 1.598 nan 8.150 nan 0.000 0.469 14 G N -1.016 107.747 108.800 -0.061 0.000 2.160 14 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.251 14 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.251 14 G C 0.184 175.081 174.900 -0.005 0.000 1.008 14 G CA 0.462 45.541 45.100 -0.035 0.000 0.724 14 G HN 0.434 nan 8.290 nan 0.000 0.514 15 Q N -0.607 119.127 119.800 -0.111 0.000 2.182 15 Q HA 0.274 4.613 4.340 -0.003 0.000 0.270 15 Q C 1.486 177.205 176.000 -0.468 0.000 0.861 15 Q CA 0.272 55.948 55.803 -0.211 0.000 1.098 15 Q CB 0.455 29.041 28.738 -0.253 0.000 1.188 15 Q HN 0.697 nan 8.270 nan 0.000 0.464 16 E N 0.473 120.525 120.200 -0.246 0.000 2.085 16 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 16 E C 1.615 178.062 176.600 -0.256 0.000 0.994 16 E CA 1.582 57.842 56.400 -0.234 0.000 0.801 16 E CB -0.405 29.227 29.700 -0.113 0.000 0.743 16 E HN 0.536 nan 8.360 nan 0.000 0.453 17 H N 0.870 119.871 119.070 -0.115 0.000 2.539 17 H HA -0.084 4.470 4.556 -0.003 0.000 0.292 17 H C 1.664 176.964 175.328 -0.047 0.000 1.069 17 H CA 0.883 56.878 56.048 -0.089 0.000 1.244 17 H CB -0.490 29.230 29.762 -0.070 0.000 1.365 17 H HN 0.232 nan 8.280 nan 0.000 0.575 18 L N 0.452 121.341 121.223 -0.556 0.000 2.201 18 L HA -0.061 4.278 4.340 -0.003 0.000 0.212 18 L C 2.130 178.975 176.870 -0.042 0.000 1.105 18 L CA 0.653 55.339 54.840 -0.256 0.000 0.775 18 L CB -0.151 41.720 42.059 -0.313 0.000 0.913 18 L HN 0.221 nan 8.230 nan 0.000 0.440 19 L N -0.576 120.588 121.223 -0.098 0.000 2.629 19 L HA 0.063 4.401 4.340 -0.003 0.000 0.230 19 L C 2.279 179.179 176.870 0.051 0.000 1.151 19 L CA -0.082 54.766 54.840 0.012 0.000 0.924 19 L CB -0.318 41.650 42.059 -0.152 0.000 1.137 19 L HN 0.186 nan 8.230 nan 0.000 0.457 20 R N 1.047 121.507 120.500 -0.066 0.000 2.119 20 R HA -0.202 4.137 4.340 -0.003 0.000 0.246 20 R C 1.233 177.271 176.300 -0.436 0.000 1.146 20 R CA 2.076 57.980 56.100 -0.326 0.000 0.962 20 R CB -0.100 29.846 30.300 -0.591 0.000 0.863 20 R HN 0.275 nan 8.270 nan 0.000 0.442 21 F N -1.268 118.760 119.950 0.130 0.000 2.664 21 F HA 0.097 4.622 4.527 -0.002 0.000 0.303 21 F C 1.576 177.458 175.800 0.136 0.000 1.092 21 F CA -0.747 57.319 58.000 0.110 0.000 1.305 21 F CB -0.272 38.776 39.000 0.080 0.000 1.054 21 F HN 0.159 nan 8.300 nan 0.000 0.565 22 W N 2.385 123.745 121.300 0.100 0.000 2.298 22 W HA -0.321 4.338 4.660 -0.003 0.000 0.328 22 W C 1.099 177.653 176.519 0.060 0.000 1.259 22 W CA 2.424 59.814 57.345 0.074 0.000 1.251 22 W CB -0.634 28.846 29.460 0.034 0.000 1.161 22 W HN 0.113 nan 8.180 nan 0.000 0.466 23 N N 0.278 119.021 118.700 0.071 0.000 2.609 23 N HA -0.130 4.609 4.740 -0.003 0.000 0.190 23 N C 0.585 176.054 175.510 -0.069 0.000 1.157 23 N CA 0.714 53.733 53.050 -0.051 0.000 0.918 23 N CB -0.186 38.334 38.487 0.055 0.000 0.978 23 N HN 0.345 nan 8.380 nan 0.000 0.448 24 E N 0.351 120.537 120.200 -0.024 0.000 2.558 24 E HA 0.182 4.531 4.350 -0.003 0.000 0.205 24 E C -0.486 176.092 176.600 -0.038 0.000 1.006 24 E CA -0.042 56.361 56.400 0.004 0.000 0.961 24 E CB 0.584 30.346 29.700 0.104 0.000 1.044 24 E HN 0.280 nan 8.360 nan 0.000 0.465 25 L N 1.240 122.379 121.223 -0.140 0.000 2.334 25 L HA 0.360 4.698 4.340 -0.003 0.000 0.273 25 L C 0.260 177.015 176.870 -0.191 0.000 1.013 25 L CA -0.929 53.817 54.840 -0.157 0.000 0.816 25 L CB 1.801 43.742 42.059 -0.197 0.000 1.278 25 L HN -0.046 nan 8.230 nan 0.000 0.431 26 E N 1.384 121.506 120.200 -0.129 0.000 2.390 26 E HA -0.003 4.346 4.350 -0.003 0.000 0.261 26 E C 0.380 176.896 176.600 -0.140 0.000 1.076 26 E CA -0.477 55.855 56.400 -0.113 0.000 0.905 26 E CB 0.827 30.484 29.700 -0.072 0.000 0.984 26 E HN 0.451 nan 8.360 nan 0.000 0.427 27 E N 1.504 121.630 120.200 -0.124 0.000 2.114 27 E HA -0.320 4.028 4.350 -0.003 0.000 0.199 27 E C 1.876 178.425 176.600 -0.085 0.000 1.008 27 E CA 1.676 58.004 56.400 -0.119 0.000 0.810 27 E CB -0.484 29.168 29.700 -0.080 0.000 0.739 27 E HN 0.625 nan 8.360 nan 0.000 0.456 28 A N 1.629 124.415 122.820 -0.057 0.000 1.858 28 A HA -0.258 4.061 4.320 -0.003 0.000 0.216 28 A C 2.222 179.794 177.584 -0.019 0.000 1.190 28 A CA 1.825 53.846 52.037 -0.027 0.000 0.617 28 A CB -0.661 18.326 19.000 -0.021 0.000 0.827 28 A HN 0.266 nan 8.150 nan 0.000 0.443 29 Q N -0.707 119.068 119.800 -0.041 0.000 2.096 29 Q HA -0.253 4.085 4.340 -0.003 0.000 0.204 29 Q C 2.315 178.302 176.000 -0.022 0.000 0.982 29 Q CA 1.735 57.522 55.803 -0.027 0.000 0.850 29 Q CB -0.264 28.445 28.738 -0.049 0.000 0.901 29 Q HN 0.753 nan 8.270 nan 0.000 0.422 30 Q N -0.140 119.576 119.800 -0.140 0.000 2.124 30 Q HA -0.128 4.211 4.340 -0.003 0.000 0.202 30 Q C 2.196 178.279 176.000 0.137 0.000 0.977 30 Q CA 1.138 56.794 55.803 -0.245 0.000 0.850 30 Q CB -0.030 28.313 28.738 -0.658 0.000 0.901 30 Q HN 0.214 nan 8.270 nan 0.000 0.429 31 V N 0.767 120.737 119.914 0.092 0.000 2.591 31 V HA -0.214 3.904 4.120 -0.003 0.000 0.249 31 V C 1.664 177.884 176.094 0.210 0.000 1.053 31 V CA 1.585 63.985 62.300 0.166 0.000 1.068 31 V CB -0.071 31.797 31.823 0.076 0.000 0.689 31 V HN 0.334 nan 8.190 nan 0.000 0.462 32 E N -0.300 119.989 120.200 0.148 0.000 2.031 32 E HA -0.262 4.087 4.350 -0.003 0.000 0.193 32 E C 2.075 178.781 176.600 0.177 0.000 0.994 32 E CA 1.719 58.198 56.400 0.133 0.000 0.800 32 E CB -0.271 29.481 29.700 0.087 0.000 0.752 32 E HN 0.473 nan 8.360 nan 0.000 0.447 33 L N 0.380 121.738 121.223 0.225 0.000 2.017 33 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 33 L C 2.252 179.288 176.870 0.278 0.000 1.073 33 L CA 1.794 56.787 54.840 0.256 0.000 0.745 33 L CB -0.858 41.401 42.059 0.333 0.000 0.894 33 L HN 0.162 nan 8.230 nan 0.000 0.432 34 Y N 0.459 120.923 120.300 0.273 0.000 2.114 34 Y HA -0.317 4.231 4.550 -0.003 0.000 0.282 34 Y C 2.411 178.377 175.900 0.109 0.000 1.165 34 Y CA 2.396 60.596 58.100 0.167 0.000 1.148 34 Y CB -0.629 37.972 38.460 0.235 0.000 0.972 34 Y HN 0.300 nan 8.280 nan 0.000 0.504 35 A N 0.056 123.044 122.820 0.279 0.000 1.908 35 A HA -0.271 4.047 4.320 -0.003 0.000 0.218 35 A C 2.217 179.827 177.584 0.043 0.000 1.181 35 A CA 1.978 54.109 52.037 0.157 0.000 0.627 35 A CB -1.011 18.094 19.000 0.175 0.000 0.818 35 A HN 0.703 nan 8.150 nan 0.000 0.445 36 E N 0.000 120.241 120.200 0.067 0.000 2.017 36 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 36 E C 1.944 178.555 176.600 0.018 0.000 0.997 36 E CA 1.373 57.801 56.400 0.046 0.000 0.804 36 E CB -0.320 29.425 29.700 0.075 0.000 0.757 36 E HN 0.582 nan 8.360 nan 0.000 0.448 37 L N 0.605 121.847 121.223 0.031 0.000 2.079 37 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 37 L C 2.967 179.855 176.870 0.030 0.000 1.081 37 L CA 1.530 56.433 54.840 0.106 0.000 0.752 37 L CB -0.554 41.523 42.059 0.031 0.000 0.896 37 L HN 0.362 nan 8.230 nan 0.000 0.433 38 Q N 0.085 119.779 119.800 -0.177 0.000 2.124 38 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 38 Q C 1.813 177.744 176.000 -0.114 0.000 0.977 38 Q CA 1.512 57.185 55.803 -0.217 0.000 0.850 38 Q CB -0.038 28.479 28.738 -0.369 0.000 0.901 38 Q HN 0.543 nan 8.270 nan 0.000 0.429 39 A N 0.027 122.792 122.820 -0.092 0.000 2.310 39 A HA 0.188 4.506 4.320 -0.003 0.000 0.230 39 A C 0.125 177.622 177.584 -0.145 0.000 1.294 39 A CA 0.050 52.038 52.037 -0.082 0.000 0.898 39 A CB -0.185 18.792 19.000 -0.039 0.000 0.917 39 A HN 0.254 nan 8.150 nan 0.000 0.491 40 M N 0.247 119.686 119.600 -0.268 0.000 2.383 40 M HA 0.266 4.744 4.480 -0.003 0.000 0.325 40 M C -0.341 175.544 176.300 -0.691 0.000 1.092 40 M CA -0.589 54.398 55.300 -0.521 0.000 0.961 40 M CB 1.627 33.743 32.600 -0.805 0.000 1.672 40 M HN 0.137 nan 8.290 nan 0.000 0.438 41 N N 2.707 121.105 118.700 -0.504 0.000 2.918 41 N HA 0.196 4.935 4.740 -0.003 0.000 0.247 41 N C 0.105 175.368 175.510 -0.411 0.000 1.117 41 N CA -0.025 52.803 53.050 -0.370 0.000 1.005 41 N CB 0.075 38.432 38.487 -0.215 0.000 1.297 41 N HN 0.549 nan 8.380 nan 0.000 0.513 42 F N 0.836 120.738 119.950 -0.080 0.000 2.154 42 F HA -0.196 4.330 4.527 -0.003 0.000 0.301 42 F C 2.299 178.054 175.800 -0.076 0.000 1.087 42 F CA 1.177 59.131 58.000 -0.076 0.000 1.274 42 F CB 0.074 39.024 39.000 -0.083 0.000 1.009 42 F HN 0.478 nan 8.300 nan 0.000 0.485 43 E N 0.278 120.506 120.200 0.047 0.000 2.106 43 E HA -0.246 4.102 4.350 -0.003 0.000 0.192 43 E C 2.189 178.748 176.600 -0.068 0.000 0.984 43 E CA 1.175 57.573 56.400 -0.003 0.000 0.806 43 E CB -0.082 29.598 29.700 -0.033 0.000 0.750 43 E HN 0.562 nan 8.360 nan 0.000 0.458 44 E N 0.405 120.500 120.200 -0.176 0.000 2.028 44 E HA -0.178 4.171 4.350 -0.003 0.000 0.191 44 E C 2.284 178.605 176.600 -0.466 0.000 0.988 44 E CA 0.790 56.966 56.400 -0.373 0.000 0.799 44 E CB -0.099 29.310 29.700 -0.484 0.000 0.755 44 E HN 0.254 nan 8.360 nan 0.000 0.447 45 L N 1.067 122.113 121.223 -0.296 0.000 2.081 45 L HA -0.243 4.096 4.340 -0.003 0.000 0.212 45 L C 2.295 179.200 176.870 0.060 0.000 1.080 45 L CA 1.215 56.003 54.840 -0.087 0.000 0.754 45 L CB -0.495 41.541 42.059 -0.038 0.000 0.893 45 L HN 0.217 nan 8.230 nan 0.000 0.433 46 N N -0.537 118.202 118.700 0.064 0.000 2.188 46 N HA -0.192 4.547 4.740 -0.003 0.000 0.184 46 N C 1.558 177.207 175.510 0.232 0.000 1.018 46 N CA 0.949 54.087 53.050 0.148 0.000 0.858 46 N CB -0.232 38.321 38.487 0.110 0.000 0.989 46 N HN 0.233 nan 8.380 nan 0.000 0.426 47 F N 0.244 120.186 119.950 -0.014 0.000 2.186 47 F HA -0.025 4.501 4.527 -0.002 0.000 0.299 47 F C 1.574 177.479 175.800 0.174 0.000 1.090 47 F CA 0.958 58.973 58.000 0.024 0.000 1.307 47 F CB -0.294 38.659 39.000 -0.079 0.000 1.019 47 F HN -0.104 nan 8.300 nan 0.000 0.489 48 F N -0.350 119.589 119.950 -0.019 0.000 2.113 48 F HA -0.122 4.403 4.527 -0.002 0.000 0.297 48 F C 2.396 178.084 175.800 -0.186 0.000 1.103 48 F CA 0.999 58.884 58.000 -0.191 0.000 1.248 48 F CB -1.836 37.049 39.000 -0.191 0.000 0.999 48 F HN 0.090 nan 8.300 nan 0.000 0.475 49 F N 1.125 121.111 119.950 0.060 0.000 2.161 49 F HA -0.250 4.275 4.527 -0.003 0.000 0.300 49 F C 2.621 178.406 175.800 -0.026 0.000 1.089 49 F CA 1.997 59.995 58.000 -0.004 0.000 1.282 49 F CB -0.621 38.384 39.000 0.008 0.000 1.010 49 F HN 0.078 nan 8.300 nan 0.000 0.485 50 Q N 0.323 120.150 119.800 0.045 0.000 2.084 50 Q HA -0.253 4.085 4.340 -0.003 0.000 0.202 50 Q C 2.089 177.973 176.000 -0.194 0.000 0.978 50 Q CA 1.860 57.641 55.803 -0.038 0.000 0.844 50 Q CB -0.102 28.694 28.738 0.096 0.000 0.898 50 Q HN 0.395 nan 8.270 nan 0.000 0.426 51 K N -0.283 119.964 120.400 -0.256 0.000 2.103 51 K HA -0.002 4.316 4.320 -0.003 0.000 0.204 51 K C 1.915 178.383 176.600 -0.220 0.000 1.052 51 K CA 0.980 57.114 56.287 -0.257 0.000 0.945 51 K CB -0.054 32.236 32.500 -0.350 0.000 0.722 51 K HN 0.281 nan 8.250 nan 0.000 0.443 52 A N 1.006 123.670 122.820 -0.260 0.000 1.898 52 A HA -0.116 4.203 4.320 -0.003 0.000 0.216 52 A C 1.930 179.388 177.584 -0.210 0.000 1.181 52 A CA 1.050 52.952 52.037 -0.226 0.000 0.620 52 A CB -0.363 18.492 19.000 -0.242 0.000 0.819 52 A HN 0.142 nan 8.150 nan 0.000 0.442 53 I N 0.355 120.654 120.570 -0.453 0.000 2.756 53 I HA -0.148 4.021 4.170 -0.003 0.000 0.262 53 I C 2.001 178.047 176.117 -0.119 0.000 1.225 53 I CA 1.225 62.261 61.300 -0.440 0.000 1.472 53 I CB -1.147 36.354 38.000 -0.832 0.000 1.094 53 I HN 0.477 nan 8.210 nan 0.000 0.454 54 E N 0.281 120.422 120.200 -0.098 0.000 2.150 54 E HA -0.137 4.212 4.350 -0.003 0.000 0.193 54 E C 2.162 178.783 176.600 0.035 0.000 0.985 54 E CA 0.907 57.289 56.400 -0.030 0.000 0.814 54 E CB -0.295 29.370 29.700 -0.058 0.000 0.752 54 E HN 0.524 nan 8.360 nan 0.000 0.466 55 G N -0.259 108.571 108.800 0.051 0.000 2.564 55 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.217 55 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.217 55 G C 1.007 175.895 174.900 -0.020 0.000 1.120 55 G CA 0.455 45.555 45.100 -0.001 0.000 0.752 55 G HN 0.212 nan 8.290 nan 0.000 0.558 56 F N -0.067 119.817 119.950 -0.110 0.000 2.582 56 F HA 0.227 4.752 4.527 -0.003 0.000 0.290 56 F C 0.821 176.571 175.800 -0.084 0.000 1.115 56 F CA -0.828 57.113 58.000 -0.099 0.000 1.445 56 F CB 0.045 38.974 39.000 -0.118 0.000 1.126 56 F HN -0.132 nan 8.300 nan 0.000 0.574 57 N N 3.279 122.048 118.700 0.115 0.000 2.236 57 N HA -0.002 4.736 4.740 -0.003 0.000 0.274 57 N C -0.483 175.033 175.510 0.011 0.000 1.339 57 N CA 0.821 53.897 53.050 0.042 0.000 0.845 57 N CB -0.355 38.141 38.487 0.016 0.000 1.091 57 N HN 0.343 nan 8.380 nan 0.000 0.489 65 V N 2.010 121.882 119.914 -0.069 0.000 2.363 65 V HA -0.335 3.783 4.120 -0.003 0.000 0.254 65 V C 1.716 177.752 176.094 -0.097 0.000 1.074 65 V CA 2.591 64.843 62.300 -0.080 0.000 1.069 65 V CB -0.644 31.129 31.823 -0.083 0.000 0.659 65 V HN 0.627 nan 8.190 nan 0.000 0.455 66 D N 0.509 120.847 120.400 -0.103 0.000 2.123 66 D HA -0.132 4.507 4.640 -0.003 0.000 0.196 66 D C 2.174 178.421 176.300 -0.089 0.000 0.992 66 D CA 1.536 55.460 54.000 -0.127 0.000 0.833 66 D CB -0.333 40.403 40.800 -0.107 0.000 0.954 66 D HN 0.505 nan 8.370 nan 0.000 0.455 67 A N 0.378 123.165 122.820 -0.055 0.000 1.969 67 A HA -0.021 4.297 4.320 -0.003 0.000 0.218 67 A C 2.290 179.863 177.584 -0.017 0.000 1.169 67 A CA 1.876 53.896 52.037 -0.027 0.000 0.635 67 A CB -0.767 18.219 19.000 -0.023 0.000 0.810 67 A HN 0.275 nan 8.150 nan 0.000 0.445 68 R N -0.877 119.603 120.500 -0.034 0.000 2.317 68 R HA 0.530 4.869 4.340 -0.003 0.000 0.208 68 R C 0.809 177.098 176.300 -0.018 0.000 0.914 68 R CA 0.523 56.608 56.100 -0.026 0.000 1.060 68 R CB -0.911 29.365 30.300 -0.040 0.000 1.015 68 R HN 0.629 nan 8.270 nan 0.000 0.498 69 M N 1.354 120.937 119.600 -0.030 0.000 2.228 69 M HA 0.208 4.686 4.480 -0.003 0.000 0.351 69 M C -0.441 175.988 176.300 0.215 0.000 1.233 69 M CA 0.764 56.061 55.300 -0.005 0.000 1.129 69 M CB 1.036 33.470 32.600 -0.276 0.000 1.604 69 M HN 0.332 nan 8.290 nan 0.000 0.457 70 E N 3.226 123.587 120.200 0.270 0.000 2.317 70 E HA 0.452 4.801 4.350 -0.003 0.000 0.270 70 E C -2.507 174.263 176.600 0.283 0.000 0.885 70 E CA -2.092 54.457 56.400 0.249 0.000 0.760 70 E CB 1.924 31.670 29.700 0.077 0.000 1.227 70 E HN 0.297 nan 8.360 nan 0.000 0.434 71 P HA -0.026 nan 4.420 nan 0.000 0.270 71 P C -0.598 176.732 177.300 0.051 0.000 1.223 71 P CA -0.338 62.664 63.100 -0.163 0.000 0.785 71 P CB 0.432 31.938 31.700 -0.323 0.000 0.923 72 V N 4.296 124.273 119.914 0.105 0.000 2.529 72 V HA 0.085 4.203 4.120 -0.003 0.000 0.292 72 V C -1.393 174.783 176.094 0.136 0.000 1.028 72 V CA -0.793 61.635 62.300 0.213 0.000 1.074 72 V CB -0.401 31.540 31.823 0.196 0.000 0.958 72 V HN 0.648 nan 8.190 nan 0.000 0.481 73 P HA 0.241 nan 4.420 nan 0.000 0.272 73 P C 0.762 178.117 177.300 0.091 0.000 1.223 73 P CA -0.270 62.898 63.100 0.114 0.000 0.784 73 P CB 0.699 32.482 31.700 0.139 0.000 0.923 74 R N 2.371 122.906 120.500 0.059 0.000 2.152 74 R HA -0.170 4.168 4.340 -0.003 0.000 0.232 74 R C 2.001 178.338 176.300 0.062 0.000 1.117 74 R CA 2.343 58.473 56.100 0.050 0.000 0.981 74 R CB -1.892 28.429 30.300 0.036 0.000 0.870 74 R HN 0.818 nan 8.270 nan 0.000 0.451 75 E N 0.640 120.880 120.200 0.065 0.000 2.333 75 E HA -0.109 4.239 4.350 -0.003 0.000 0.198 75 E C 1.591 178.221 176.600 0.049 0.000 1.007 75 E CA 1.540 57.975 56.400 0.059 0.000 0.845 75 E CB -0.149 29.585 29.700 0.057 0.000 0.766 75 E HN 0.515 nan 8.360 nan 0.000 0.507 76 V N -1.581 118.363 119.914 0.050 0.000 3.643 76 V HA 0.276 4.395 4.120 -0.003 0.000 0.280 76 V C 0.525 176.639 176.094 0.033 0.000 1.351 76 V CA -0.512 61.785 62.300 -0.006 0.000 1.073 76 V CB -0.112 31.662 31.823 -0.082 0.000 0.863 76 V HN 0.139 nan 8.190 nan 0.000 0.436 77 L N 2.907 124.172 121.223 0.070 0.000 2.260 77 L HA 0.836 5.175 4.340 -0.003 0.000 0.289 77 L C 0.619 177.561 176.870 0.120 0.000 1.057 77 L CA 0.378 55.260 54.840 0.069 0.000 0.811 77 L CB 0.591 42.667 42.059 0.028 0.000 1.184 77 L HN 0.286 nan 8.230 nan 0.000 0.429 78 G N 2.286 111.137 108.800 0.085 0.000 2.441 78 G HA2 0.586 4.544 3.960 -0.003 0.000 0.334 78 G HA3 0.586 4.544 3.960 -0.003 0.000 0.334 78 G C -1.366 173.373 174.900 -0.268 0.000 1.161 78 G CA -0.431 44.656 45.100 -0.022 0.000 0.935 78 G HN 0.580 nan 8.290 nan 0.000 0.488 79 S N -0.641 114.967 115.700 -0.153 0.000 2.548 79 S HA 0.540 5.009 4.470 -0.003 0.000 0.276 79 S C 0.959 175.454 174.600 -0.175 0.000 1.129 79 S CA 0.244 58.278 58.200 -0.276 0.000 0.931 79 S CB 1.594 64.715 63.200 -0.131 0.000 1.068 79 S HN 1.280 nan 8.310 nan 0.000 0.480 80 A N 3.435 126.049 122.820 -0.342 0.000 2.121 80 A HA 0.105 4.424 4.320 -0.003 0.000 0.218 80 A C 1.662 179.224 177.584 -0.037 0.000 1.154 80 A CA 1.919 53.883 52.037 -0.121 0.000 0.679 80 A CB -0.722 18.173 19.000 -0.174 0.000 0.795 80 A HN 0.783 nan 8.150 nan 0.000 0.458 81 T N -0.828 113.686 114.554 -0.066 0.000 2.990 81 T HA 0.030 4.379 4.350 -0.003 0.000 0.237 81 T C 1.891 176.583 174.700 -0.014 0.000 1.009 81 T CA 0.730 62.810 62.100 -0.033 0.000 1.195 81 T CB -0.151 68.691 68.868 -0.044 0.000 0.885 81 T HN 0.470 nan 8.240 nan 0.000 0.424 82 R N 1.654 122.144 120.500 -0.016 0.000 2.285 82 R HA 0.012 4.351 4.340 -0.003 0.000 0.213 82 R C 0.048 176.364 176.300 0.026 0.000 1.068 82 R CA 0.937 57.038 56.100 0.002 0.000 1.004 82 R CB -0.002 30.298 30.300 0.000 0.000 0.873 82 R HN 0.355 nan 8.270 nan 0.000 0.467 83 D N -0.031 120.398 120.400 0.050 0.000 2.819 83 D HA 0.004 4.642 4.640 -0.003 0.000 0.326 83 D C 0.669 176.973 176.300 0.007 0.000 1.408 83 D CA -0.004 54.035 54.000 0.065 0.000 0.811 83 D CB 0.585 41.519 40.800 0.223 0.000 1.148 83 D HN 0.291 nan 8.370 nan 0.000 0.457 84 Q N 0.556 120.353 119.800 -0.005 0.000 2.291 84 Q HA -0.165 4.173 4.340 -0.003 0.000 0.206 84 Q C 0.974 176.921 176.000 -0.089 0.000 0.976 84 Q CA 1.137 56.928 55.803 -0.021 0.000 0.875 84 Q CB -0.308 28.425 28.738 -0.007 0.000 0.927 84 Q HN 0.145 nan 8.270 nan 0.000 0.450 85 D N 1.208 121.543 120.400 -0.108 0.000 2.309 85 D HA -0.203 4.435 4.640 -0.003 0.000 0.212 85 D C 1.353 177.497 176.300 -0.261 0.000 0.968 85 D CA 0.998 54.913 54.000 -0.143 0.000 0.882 85 D CB -0.215 40.519 40.800 -0.110 0.000 0.918 85 D HN 0.417 nan 8.370 nan 0.000 0.503 86 Q N -0.506 119.028 119.800 -0.443 0.000 2.319 86 Q HA 0.244 4.583 4.340 -0.003 0.000 0.202 86 Q C 2.162 177.601 176.000 -0.934 0.000 0.896 86 Q CA -0.288 55.000 55.803 -0.857 0.000 0.942 86 Q CB 0.434 28.341 28.738 -1.385 0.000 1.083 86 Q HN 0.298 nan 8.270 nan 0.000 0.510 87 L N 0.273 121.248 121.223 -0.413 0.000 2.012 87 L HA -0.265 4.073 4.340 -0.003 0.000 0.210 87 L C 2.471 179.309 176.870 -0.053 0.000 1.073 87 L CA 1.398 56.191 54.840 -0.078 0.000 0.748 87 L CB -0.363 41.717 42.059 0.035 0.000 0.891 87 L HN 0.277 nan 8.230 nan 0.000 0.431 88 Q N 0.188 119.926 119.800 -0.103 0.000 2.096 88 Q HA -0.202 4.136 4.340 -0.003 0.000 0.204 88 Q C 2.147 178.101 176.000 -0.077 0.000 0.982 88 Q CA 2.223 57.985 55.803 -0.069 0.000 0.850 88 Q CB -0.283 28.409 28.738 -0.075 0.000 0.901 88 Q HN 0.450 nan 8.270 nan 0.000 0.422 89 A N -0.475 122.250 122.820 -0.159 0.000 1.877 89 A HA -0.175 4.144 4.320 -0.003 0.000 0.216 89 A C 1.842 179.439 177.584 0.022 0.000 1.186 89 A CA 1.534 53.493 52.037 -0.129 0.000 0.620 89 A CB -1.239 17.613 19.000 -0.245 0.000 0.822 89 A HN 0.629 nan 8.150 nan 0.000 0.443 90 W N -0.030 121.277 121.300 0.011 0.000 2.355 90 W HA -0.105 4.553 4.660 -0.003 0.000 0.309 90 W C 2.294 178.804 176.519 -0.015 0.000 1.206 90 W CA 0.999 58.346 57.345 0.002 0.000 1.284 90 W CB -1.152 28.329 29.460 0.035 0.000 1.145 90 W HN 0.629 nan 8.180 nan 0.000 0.502 91 E N 0.641 120.965 120.200 0.207 0.000 2.051 91 E HA -0.200 4.148 4.350 -0.003 0.000 0.192 91 E C 2.260 178.883 176.600 0.039 0.000 0.991 91 E CA 2.412 58.873 56.400 0.101 0.000 0.799 91 E CB -0.119 29.622 29.700 0.069 0.000 0.748 91 E HN 0.153 nan 8.360 nan 0.000 0.449 92 S N 0.396 116.104 115.700 0.012 0.000 2.383 92 S HA -0.199 4.270 4.470 -0.003 0.000 0.227 92 S C 1.923 176.584 174.600 0.100 0.000 1.026 92 S CA 1.252 59.456 58.200 0.007 0.000 0.981 92 S CB -0.245 62.930 63.200 -0.042 0.000 0.818 92 S HN 0.231 nan 8.310 nan 0.000 0.472 93 E N 2.408 122.673 120.200 0.107 0.000 2.058 93 E HA -0.032 4.316 4.350 -0.003 0.000 0.194 93 E C 2.134 178.805 176.600 0.118 0.000 0.997 93 E CA 1.682 58.170 56.400 0.146 0.000 0.801 93 E CB -1.239 28.551 29.700 0.149 0.000 0.746 93 E HN 0.520 nan 8.360 nan 0.000 0.450 94 G N 0.532 109.375 108.800 0.072 0.000 2.418 94 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.217 94 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.217 94 G C 1.625 176.524 174.900 -0.001 0.000 1.158 94 G CA 0.885 45.998 45.100 0.022 0.000 0.771 94 G HN 0.318 nan 8.290 nan 0.000 0.545 95 L N -0.702 120.526 121.223 0.008 0.000 2.201 95 L HA 0.059 4.398 4.340 -0.003 0.000 0.212 95 L C 2.501 179.311 176.870 -0.099 0.000 1.105 95 L CA 0.400 55.239 54.840 -0.003 0.000 0.775 95 L CB -0.303 41.786 42.059 0.050 0.000 0.913 95 L HN 0.213 nan 8.230 nan 0.000 0.440 96 F N 0.922 120.662 119.950 -0.349 0.000 2.113 96 F HA -0.201 4.325 4.527 -0.003 0.000 0.297 96 F C 2.630 178.222 175.800 -0.346 0.000 1.103 96 F CA 1.436 59.052 58.000 -0.640 0.000 1.248 96 F CB -0.330 38.414 39.000 -0.428 0.000 0.999 96 F HN 0.051 nan 8.300 nan 0.000 0.475 97 Q N 0.417 120.058 119.800 -0.265 0.000 2.170 97 Q HA -0.140 4.199 4.340 -0.003 0.000 0.203 97 Q C 2.525 178.408 176.000 -0.194 0.000 0.976 97 Q CA 1.667 57.304 55.803 -0.276 0.000 0.858 97 Q CB -0.469 28.226 28.738 -0.072 0.000 0.907 97 Q HN 0.516 nan 8.270 nan 0.000 0.433 98 I N 0.830 121.321 120.570 -0.132 0.000 2.439 98 I HA -0.204 3.964 4.170 -0.003 0.000 0.251 98 I C 2.371 178.435 176.117 -0.088 0.000 1.139 98 I CA 1.109 62.365 61.300 -0.074 0.000 1.438 98 I CB -0.278 37.697 38.000 -0.041 0.000 1.085 98 I HN 0.161 nan 8.210 nan 0.000 0.427 99 S N 0.236 115.843 115.700 -0.155 0.000 2.371 99 S HA -0.149 4.320 4.470 -0.003 0.000 0.224 99 S C 1.823 176.338 174.600 -0.141 0.000 1.029 99 S CA 0.560 58.695 58.200 -0.107 0.000 0.978 99 S CB -0.330 62.783 63.200 -0.145 0.000 0.833 99 S HN 0.359 nan 8.310 nan 0.000 0.466 100 Q N 1.302 120.924 119.800 -0.296 0.000 2.541 100 Q HA 0.137 4.476 4.340 -0.003 0.000 0.215 100 Q C 0.052 175.963 176.000 -0.148 0.000 0.977 100 Q CA 0.387 56.019 55.803 -0.285 0.000 0.934 100 Q CB -0.834 27.593 28.738 -0.519 0.000 0.988 100 Q HN 0.675 nan 8.270 nan 0.000 0.521 101 N N -0.274 118.370 118.700 -0.092 0.000 2.800 101 N HA -0.171 4.567 4.740 -0.003 0.000 0.250 101 N C -0.402 175.107 175.510 -0.001 0.000 1.078 101 N CA 1.049 54.083 53.050 -0.026 0.000 0.804 101 N CB -0.804 37.676 38.487 -0.010 0.000 1.135 101 N HN 0.251 nan 8.380 nan 0.000 0.565 102 K N -0.462 119.927 120.400 -0.019 0.000 2.437 102 K HA 0.301 4.620 4.320 -0.003 0.000 0.205 102 K C -0.496 176.161 176.600 0.096 0.000 1.026 102 K CA 0.080 56.396 56.287 0.048 0.000 1.153 102 K CB 1.102 33.619 32.500 0.028 0.000 0.863 102 K HN -0.032 nan 8.250 nan 0.000 0.502 103 V N 1.272 121.233 119.914 0.078 0.000 2.487 103 V HA 0.591 4.709 4.120 -0.003 0.000 0.298 103 V C -0.646 175.532 176.094 0.139 0.000 1.028 103 V CA -0.950 61.412 62.300 0.103 0.000 0.860 103 V CB 1.515 33.387 31.823 0.081 0.000 0.991 103 V HN 0.212 nan 8.190 nan 0.000 0.427 104 A N 4.428 127.355 122.820 0.178 0.000 2.384 104 A HA 0.946 5.264 4.320 -0.003 0.000 0.312 104 A C -1.105 176.666 177.584 0.311 0.000 1.113 104 A CA -0.646 51.557 52.037 0.277 0.000 0.779 104 A CB 2.096 21.349 19.000 0.421 0.000 1.307 104 A HN 0.601 nan 8.150 nan 0.000 0.436 105 V N 1.157 121.306 119.914 0.392 0.000 2.715 105 V HA 0.635 4.754 4.120 -0.003 0.000 0.310 105 V C -0.807 175.629 176.094 0.570 0.000 1.054 105 V CA -0.519 62.044 62.300 0.438 0.000 0.928 105 V CB 1.639 33.663 31.823 0.334 0.000 1.007 105 V HN 0.796 nan 8.190 nan 0.000 0.437 106 L N 5.423 126.935 121.223 0.482 0.000 2.441 106 L HA 0.635 4.974 4.340 -0.003 0.000 0.270 106 L C -1.334 175.641 176.870 0.174 0.000 0.973 106 L CA -0.612 54.476 54.840 0.413 0.000 0.842 106 L CB 1.631 43.876 42.059 0.309 0.000 1.239 106 L HN 0.629 nan 8.230 nan 0.000 0.406 107 L N 5.906 127.197 121.223 0.113 0.000 2.282 107 L HA 0.502 4.840 4.340 -0.003 0.000 0.288 107 L C -1.035 175.721 176.870 -0.190 0.000 1.033 107 L CA -0.076 54.591 54.840 -0.289 0.000 0.807 107 L CB 1.323 43.356 42.059 -0.042 0.000 1.209 107 L HN 0.536 nan 8.230 nan 0.000 0.423 108 L N 6.642 127.718 121.223 -0.246 0.000 2.342 108 L HA 0.467 4.806 4.340 -0.003 0.000 0.285 108 L C 0.702 177.499 176.870 -0.120 0.000 1.095 108 L CA 0.060 54.810 54.840 -0.150 0.000 0.843 108 L CB 0.654 42.643 42.059 -0.116 0.000 1.201 108 L HN 0.915 nan 8.230 nan 0.000 0.445 109 A N 2.275 125.039 122.820 -0.094 0.000 2.568 109 A HA 0.365 4.684 4.320 -0.003 0.000 0.287 109 A C 1.322 178.889 177.584 -0.028 0.000 0.967 109 A CA 0.134 52.154 52.037 -0.029 0.000 1.004 109 A CB 0.314 19.367 19.000 0.087 0.000 1.233 109 A HN 0.751 nan 8.150 nan 0.000 0.513 110 G N -0.055 108.705 108.800 -0.066 0.000 2.920 110 G HA2 0.387 4.346 3.960 -0.003 0.000 0.208 110 G HA3 0.387 4.346 3.960 -0.003 0.000 0.208 110 G C 0.734 175.618 174.900 -0.027 0.000 1.159 110 G CA 0.655 45.724 45.100 -0.052 0.000 0.784 110 G HN 0.701 nan 8.290 nan 0.000 0.535 111 G N -0.548 108.234 108.800 -0.030 0.000 2.557 111 G HA2 0.441 4.399 3.960 -0.003 0.000 0.292 111 G HA3 0.441 4.399 3.960 -0.003 0.000 0.292 111 G C 0.678 175.565 174.900 -0.020 0.000 1.237 111 G CA -0.028 45.057 45.100 -0.025 0.000 0.978 111 G HN 0.314 nan 8.290 nan 0.000 0.498 112 Q N -0.553 119.234 119.800 -0.021 0.000 2.225 112 Q HA 0.530 4.869 4.340 -0.003 0.000 0.357 112 Q C 0.680 176.652 176.000 -0.046 0.000 1.007 112 Q CA 0.377 56.171 55.803 -0.015 0.000 0.776 112 Q CB -0.138 28.601 28.738 0.001 0.000 2.677 112 Q HN 1.727 nan 8.270 nan 0.000 0.438 113 G N -0.161 108.609 108.800 -0.050 0.000 2.528 113 G HA2 0.162 4.120 3.960 -0.003 0.000 0.681 113 G HA3 0.162 4.120 3.960 -0.003 0.000 0.681 113 G C -1.064 173.813 174.900 -0.038 0.000 1.340 113 G CA -0.189 44.872 45.100 -0.066 0.000 0.855 113 G HN 0.628 nan 8.290 nan 0.000 0.649 114 T N -1.020 113.524 114.554 -0.016 0.000 3.755 114 T HA 0.845 5.194 4.350 -0.003 0.000 0.327 114 T C 0.060 174.729 174.700 -0.052 0.000 0.801 114 T CA 1.556 63.627 62.100 -0.048 0.000 1.026 114 T CB -0.047 68.815 68.868 -0.011 0.000 1.040 114 T HN 2.301 nan 8.240 nan 0.000 0.470 120 Y N -1.087 119.242 120.300 0.048 0.000 2.656 120 Y HA 0.820 5.368 4.550 -0.003 0.000 0.334 120 Y C -3.264 172.702 175.900 0.109 0.000 1.179 120 Y CA -2.799 55.333 58.100 0.054 0.000 1.050 120 Y CB 0.389 38.855 38.460 0.011 0.000 1.308 120 Y HN 0.246 nan 8.280 nan 0.000 0.456 121 P HA -0.004 nan 4.420 nan 0.000 0.261 121 P C 0.168 177.516 177.300 0.080 0.000 1.165 121 P CA 0.367 63.559 63.100 0.152 0.000 0.759 121 P CB 0.822 32.671 31.700 0.249 0.000 0.772 122 K N 3.701 124.027 120.400 -0.123 0.000 2.147 122 K HA -0.081 4.238 4.320 -0.003 0.000 0.205 122 K C 2.137 178.508 176.600 -0.381 0.000 1.049 122 K CA 1.921 57.964 56.287 -0.406 0.000 0.936 122 K CB -1.034 31.174 32.500 -0.486 0.000 0.722 122 K HN 0.600 nan 8.250 nan 0.000 0.446 123 G N -0.008 108.436 108.800 -0.592 0.000 2.462 123 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.220 123 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.220 123 G C 1.252 175.631 174.900 -0.869 0.000 1.121 123 G CA 0.881 45.166 45.100 -1.358 0.000 0.758 123 G HN 0.317 nan 8.290 nan 0.000 0.559 124 M N -0.266 119.157 119.600 -0.295 0.000 2.561 124 M HA 0.277 4.755 4.480 -0.003 0.000 0.238 124 M C -0.263 176.141 176.300 0.173 0.000 1.131 124 M CA -0.264 54.952 55.300 -0.139 0.000 1.046 124 M CB 0.268 32.773 32.600 -0.158 0.000 1.532 124 M HN 0.026 nan 8.290 nan 0.000 0.497 125 Y N 1.129 121.394 120.300 -0.058 0.000 2.511 125 Y HA 0.064 4.612 4.550 -0.003 0.000 0.332 125 Y C 0.365 176.271 175.900 0.009 0.000 1.177 125 Y CA -0.579 57.524 58.100 0.005 0.000 1.422 125 Y CB 0.047 38.448 38.460 -0.097 0.000 1.271 125 Y HN 0.045 nan 8.280 nan 0.000 0.550 126 D N 2.196 122.689 120.400 0.155 0.000 2.414 126 D HA 0.228 4.866 4.640 -0.003 0.000 0.232 126 D C -0.121 176.227 176.300 0.081 0.000 1.070 126 D CA -0.332 53.730 54.000 0.102 0.000 0.839 126 D CB 1.056 41.907 40.800 0.086 0.000 1.079 126 D HN 0.319 nan 8.370 nan 0.000 0.521 127 V N 3.604 123.559 119.914 0.069 0.000 3.573 127 V HA 0.231 4.350 4.120 -0.003 0.000 0.270 127 V C 1.797 177.907 176.094 0.026 0.000 1.221 127 V CA 1.150 63.477 62.300 0.046 0.000 1.163 127 V CB -0.520 31.315 31.823 0.019 0.000 0.847 127 V HN 1.002 nan 8.190 nan 0.000 0.468 128 G N -0.095 108.721 108.800 0.027 0.000 2.144 128 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.218 128 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.218 128 G C 0.112 175.022 174.900 0.016 0.000 0.988 128 G CA -0.024 45.089 45.100 0.022 0.000 0.659 128 G HN 0.417 nan 8.290 nan 0.000 0.522 129 L N 0.830 122.061 121.223 0.013 0.000 2.483 129 L HA 0.164 4.503 4.340 -0.003 0.000 0.276 129 L C 0.076 176.955 176.870 0.015 0.000 1.213 129 L CA -1.046 53.797 54.840 0.005 0.000 0.843 129 L CB 0.565 42.627 42.059 0.005 0.000 1.107 129 L HN -0.024 nan 8.230 nan 0.000 0.487 130 P HA -0.155 nan 4.420 nan 0.000 0.222 130 P C 1.274 178.588 177.300 0.024 0.000 1.147 130 P CA 1.225 64.339 63.100 0.023 0.000 0.790 130 P CB 0.172 31.890 31.700 0.031 0.000 0.780 131 S N -0.587 115.128 115.700 0.026 0.000 2.458 131 S HA 0.007 4.476 4.470 -0.003 0.000 0.223 131 S C 1.245 175.866 174.600 0.035 0.000 1.019 131 S CA 0.026 58.241 58.200 0.025 0.000 0.937 131 S CB -0.630 62.589 63.200 0.031 0.000 0.788 131 S HN 0.024 nan 8.310 nan 0.000 0.511 132 R N 0.042 120.564 120.500 0.037 0.000 3.892 132 R HA -0.105 4.233 4.340 -0.003 0.000 0.441 132 R C -0.716 175.622 176.300 0.063 0.000 1.052 132 R CA 0.992 57.121 56.100 0.049 0.000 1.190 132 R CB -2.388 27.945 30.300 0.054 0.000 1.808 132 R HN 0.502 nan 8.270 nan 0.000 0.538 133 K N 1.985 122.417 120.400 0.052 0.000 2.436 133 K HA 0.054 4.372 4.320 -0.003 0.000 0.275 133 K C 1.066 177.699 176.600 0.055 0.000 0.999 133 K CA 0.985 57.303 56.287 0.052 0.000 0.980 133 K CB 0.397 32.914 32.500 0.028 0.000 0.919 133 K HN 0.179 nan 8.250 nan 0.000 0.484 134 T N -0.629 113.971 114.554 0.078 0.000 2.847 134 T HA 0.185 4.533 4.350 -0.003 0.000 0.279 134 T C 1.597 176.308 174.700 0.019 0.000 0.984 134 T CA -0.837 61.314 62.100 0.085 0.000 0.988 134 T CB 0.547 69.516 68.868 0.168 0.000 1.040 134 T HN 0.440 nan 8.240 nan 0.000 0.528 135 L N -0.550 120.659 121.223 -0.024 0.000 2.079 135 L HA -0.066 4.273 4.340 -0.003 0.000 0.210 135 L C 2.504 179.386 176.870 0.020 0.000 1.081 135 L CA 1.416 56.224 54.840 -0.054 0.000 0.752 135 L CB -0.743 41.229 42.059 -0.145 0.000 0.896 135 L HN 0.539 nan 8.230 nan 0.000 0.433 136 F N 0.415 120.382 119.950 0.028 0.000 2.095 136 F HA -0.272 4.254 4.527 -0.002 0.000 0.298 136 F C 2.824 178.431 175.800 -0.323 0.000 1.104 136 F CA 1.615 59.644 58.000 0.048 0.000 1.232 136 F CB -0.783 38.269 39.000 0.087 0.000 0.987 136 F HN 0.139 nan 8.300 nan 0.000 0.475 137 Q N 0.288 119.809 119.800 -0.466 0.000 2.020 137 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 137 Q C 2.320 178.142 176.000 -0.296 0.000 0.982 137 Q CA 1.922 57.208 55.803 -0.860 0.000 0.838 137 Q CB -0.323 28.121 28.738 -0.490 0.000 0.899 137 Q HN 0.401 nan 8.270 nan 0.000 0.423 138 I N 0.652 121.153 120.570 -0.115 0.000 2.248 138 I HA -0.348 3.820 4.170 -0.003 0.000 0.248 138 I C 2.461 178.564 176.117 -0.025 0.000 1.107 138 I CA 1.444 62.723 61.300 -0.034 0.000 1.373 138 I CB -0.202 37.793 38.000 -0.009 0.000 1.055 138 I HN 0.323 nan 8.210 nan 0.000 0.418 139 Q N 0.210 120.010 119.800 -0.000 0.000 2.046 139 Q HA -0.147 4.191 4.340 -0.003 0.000 0.200 139 Q C 2.505 178.372 176.000 -0.223 0.000 0.975 139 Q CA 1.643 57.423 55.803 -0.037 0.000 0.836 139 Q CB -0.288 28.562 28.738 0.187 0.000 0.896 139 Q HN 0.597 nan 8.270 nan 0.000 0.428 140 A N 1.147 123.863 122.820 -0.173 0.000 1.972 140 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 140 A C 1.754 179.326 177.584 -0.020 0.000 1.169 140 A CA 1.470 53.428 52.037 -0.132 0.000 0.635 140 A CB -0.357 18.825 19.000 0.303 0.000 0.810 140 A HN 0.333 nan 8.150 nan 0.000 0.446 141 E N -0.591 119.608 120.200 -0.003 0.000 2.152 141 E HA -0.124 4.225 4.350 -0.003 0.000 0.192 141 E C 2.217 178.860 176.600 0.073 0.000 0.983 141 E CA 0.672 57.105 56.400 0.056 0.000 0.818 141 E CB -0.109 29.625 29.700 0.057 0.000 0.758 141 E HN 0.537 nan 8.360 nan 0.000 0.467 142 R N 0.299 120.834 120.500 0.058 0.000 2.115 142 R HA 0.004 4.342 4.340 -0.003 0.000 0.226 142 R C 2.288 178.666 176.300 0.130 0.000 1.100 142 R CA 0.670 56.880 56.100 0.184 0.000 0.980 142 R CB -0.133 30.273 30.300 0.177 0.000 0.875 142 R HN 0.213 nan 8.270 nan 0.000 0.445 143 I N 0.945 121.503 120.570 -0.020 0.000 2.252 143 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 143 I C 2.277 178.400 176.117 0.011 0.000 1.102 143 I CA 1.165 62.428 61.300 -0.061 0.000 1.385 143 I CB -0.168 37.708 38.000 -0.207 0.000 1.064 143 I HN 0.114 nan 8.210 nan 0.000 0.414 144 L N 0.465 121.717 121.223 0.048 0.000 2.017 144 L HA -0.246 4.093 4.340 -0.003 0.000 0.208 144 L C 2.616 179.527 176.870 0.070 0.000 1.073 144 L CA 1.267 56.154 54.840 0.079 0.000 0.745 144 L CB -0.493 41.630 42.059 0.107 0.000 0.894 144 L HN 0.160 nan 8.230 nan 0.000 0.432 145 K N 0.896 121.345 120.400 0.081 0.000 1.987 145 K HA -0.206 4.112 4.320 -0.003 0.000 0.216 145 K C 1.941 178.553 176.600 0.021 0.000 1.051 145 K CA 1.863 58.199 56.287 0.081 0.000 0.942 145 K CB -0.768 31.828 32.500 0.160 0.000 0.722 145 K HN 0.128 nan 8.250 nan 0.000 0.444 146 L N 0.535 121.725 121.223 -0.055 0.000 2.137 146 L HA -0.285 4.053 4.340 -0.003 0.000 0.213 146 L C 2.671 179.530 176.870 -0.018 0.000 1.085 146 L CA 1.603 56.371 54.840 -0.120 0.000 0.760 146 L CB -0.483 41.452 42.059 -0.207 0.000 0.893 146 L HN 0.396 nan 8.230 nan 0.000 0.434 147 Q N -0.604 119.205 119.800 0.015 0.000 2.079 147 Q HA -0.216 4.123 4.340 -0.003 0.000 0.200 147 Q C 2.313 178.352 176.000 0.064 0.000 0.974 147 Q CA 1.359 57.188 55.803 0.043 0.000 0.840 147 Q CB -0.034 28.735 28.738 0.052 0.000 0.898 147 Q HN 0.601 nan 8.270 nan 0.000 0.430 148 Q N -0.348 119.490 119.800 0.063 0.000 2.079 148 Q HA -0.110 4.228 4.340 -0.003 0.000 0.200 148 Q C 2.204 178.253 176.000 0.081 0.000 0.974 148 Q CA 1.322 57.166 55.803 0.068 0.000 0.840 148 Q CB 0.038 28.813 28.738 0.062 0.000 0.898 148 Q HN 0.195 nan 8.270 nan 0.000 0.430 149 V N 1.150 121.116 119.914 0.088 0.000 2.307 149 V HA -0.248 3.870 4.120 -0.003 0.000 0.245 149 V C 2.286 178.537 176.094 0.262 0.000 1.045 149 V CA 1.837 64.225 62.300 0.146 0.000 1.024 149 V CB -0.920 30.981 31.823 0.130 0.000 0.651 149 V HN 0.392 nan 8.190 nan 0.000 0.449 150 A N -0.854 122.092 122.820 0.210 0.000 1.972 150 A HA -0.234 4.085 4.320 -0.003 0.000 0.219 150 A C 2.288 180.061 177.584 0.314 0.000 1.169 150 A CA 1.835 54.043 52.037 0.286 0.000 0.635 150 A CB -0.403 18.684 19.000 0.144 0.000 0.810 150 A HN 0.602 nan 8.150 nan 0.000 0.446 151 E N 0.415 120.733 120.200 0.196 0.000 2.015 151 E HA -0.123 4.225 4.350 -0.003 0.000 0.191 151 E C 0.665 177.359 176.600 0.157 0.000 0.991 151 E CA 0.851 57.350 56.400 0.165 0.000 0.802 151 E CB -0.119 29.644 29.700 0.105 0.000 0.759 151 E HN 0.521 nan 8.360 nan 0.000 0.447 152 K N -0.301 120.161 120.400 0.104 0.000 3.277 152 K HA -0.049 4.270 4.320 -0.003 0.000 0.291 152 K C -0.023 176.553 176.600 -0.041 0.000 0.994 152 K CA 0.290 56.583 56.287 0.010 0.000 1.147 152 K CB -0.053 32.419 32.500 -0.046 0.000 1.185 152 K HN 0.348 nan 8.250 nan 0.000 0.422 153 Y N -2.516 117.793 120.300 0.015 0.000 2.633 153 Y HA 0.005 4.553 4.550 -0.003 0.000 0.298 153 Y C 0.211 175.888 175.900 -0.373 0.000 0.951 153 Y CA -0.297 57.728 58.100 -0.124 0.000 1.079 153 Y CB 0.965 39.414 38.460 -0.018 0.000 1.430 153 Y HN 0.121 nan 8.280 nan 0.000 0.590 154 Y N -1.204 119.223 120.300 0.211 0.000 2.666 154 Y HA 0.372 4.921 4.550 -0.003 0.000 0.260 154 Y C 1.511 177.478 175.900 0.111 0.000 1.089 154 Y CA 0.351 58.544 58.100 0.155 0.000 1.246 154 Y CB 1.655 40.227 38.460 0.186 0.000 1.353 154 Y HN 0.052 nan 8.280 nan 0.000 0.558 155 G N 1.367 110.284 108.800 0.195 0.000 2.179 155 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.260 155 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.260 155 G C -0.202 174.769 174.900 0.118 0.000 0.977 155 G CA 0.334 45.510 45.100 0.126 0.000 0.641 155 G HN 0.424 nan 8.290 nan 0.000 0.533 156 N N -0.584 118.201 118.700 0.142 0.000 2.240 156 N HA 0.569 5.307 4.740 -0.003 0.000 0.302 156 N C -0.662 174.901 175.510 0.089 0.000 1.106 156 N CA -0.958 52.153 53.050 0.102 0.000 0.778 156 N CB 1.578 40.122 38.487 0.096 0.000 1.431 156 N HN -0.144 nan 8.380 nan 0.000 0.479 157 K N 0.817 121.257 120.400 0.067 0.000 2.355 157 K HA 0.283 4.602 4.320 -0.003 0.000 0.270 157 K C 0.187 176.819 176.600 0.053 0.000 1.003 157 K CA -0.199 56.124 56.287 0.060 0.000 0.957 157 K CB 0.142 32.672 32.500 0.051 0.000 0.939 157 K HN 0.882 nan 8.250 nan 0.000 0.482 158 C N 0.557 119.888 119.300 0.051 0.000 3.291 158 C HA 0.702 5.160 4.460 -0.003 0.000 0.316 158 C C -0.960 174.054 174.990 0.041 0.000 1.391 158 C CA -1.178 57.863 59.018 0.039 0.000 1.394 158 C CB 1.073 28.832 27.740 0.031 0.000 1.744 158 C HN 0.518 nan 8.230 nan 0.000 0.461 159 I N 1.429 122.021 120.570 0.037 0.000 2.533 159 I HA 0.476 4.644 4.170 -0.003 0.000 0.290 159 I C -0.588 175.562 176.117 0.054 0.000 1.056 159 I CA -1.194 60.134 61.300 0.047 0.000 1.057 159 I CB 1.732 39.758 38.000 0.044 0.000 1.240 159 I HN 0.725 nan 8.210 nan 0.000 0.423 160 I N 7.365 127.974 120.570 0.064 0.000 2.371 160 I HA 0.277 4.445 4.170 -0.003 0.000 0.282 160 I C -2.303 173.878 176.117 0.107 0.000 1.031 160 I CA -1.630 59.718 61.300 0.082 0.000 1.180 160 I CB 1.625 39.660 38.000 0.058 0.000 1.336 160 I HN 0.183 nan 8.210 nan 0.000 0.467 161 P HA -0.009 nan 4.420 nan 0.000 0.276 161 P C -1.064 176.328 177.300 0.154 0.000 1.230 161 P CA -0.194 62.936 63.100 0.050 0.000 0.776 161 P CB 0.428 32.098 31.700 -0.050 0.000 0.888 162 W N 5.756 126.988 121.300 -0.114 0.000 2.282 162 W HA 0.329 4.987 4.660 -0.003 0.000 0.322 162 W C -1.379 175.037 176.519 -0.171 0.000 1.011 162 W CA -0.886 56.452 57.345 -0.011 0.000 1.392 162 W CB -0.364 29.132 29.460 0.059 0.000 1.215 162 W HN 0.372 nan 8.180 nan 0.000 0.394 163 Y N 5.849 126.342 120.300 0.321 0.000 2.313 163 Y HA 0.416 4.964 4.550 -0.003 0.000 0.332 163 Y C 0.572 176.546 175.900 0.123 0.000 1.071 163 Y CA -0.346 57.873 58.100 0.197 0.000 1.169 163 Y CB 1.001 39.624 38.460 0.272 0.000 1.192 163 Y HN 0.060 nan 8.280 nan 0.000 0.487 164 I N 5.106 125.694 120.570 0.029 0.000 2.448 164 I HA 0.243 4.412 4.170 -0.003 0.000 0.281 164 I C -0.561 175.350 176.117 -0.342 0.000 1.027 164 I CA -0.593 60.582 61.300 -0.209 0.000 1.111 164 I CB 1.260 38.906 38.000 -0.590 0.000 1.236 164 I HN 0.573 nan 8.210 nan 0.000 0.452 165 M N 6.101 125.399 119.600 -0.502 0.000 2.184 165 M HA 0.225 4.703 4.480 -0.003 0.000 0.351 165 M C -0.212 175.817 176.300 -0.453 0.000 1.395 165 M CA 0.767 55.479 55.300 -0.979 0.000 1.117 165 M CB 0.786 32.922 32.600 -0.774 0.000 1.708 165 M HN 0.550 nan 8.290 nan 0.000 0.468 166 T N 2.707 117.020 114.554 -0.402 0.000 2.938 166 T HA 0.726 5.074 4.350 -0.003 0.000 0.285 166 T C -0.753 173.869 174.700 -0.130 0.000 1.028 166 T CA -0.558 61.447 62.100 -0.159 0.000 1.005 166 T CB 1.330 70.159 68.868 -0.065 0.000 1.157 166 T HN 0.852 nan 8.240 nan 0.000 0.550 167 S N -0.257 115.408 115.700 -0.059 0.000 2.634 167 S HA 0.600 5.069 4.470 -0.003 0.000 0.296 167 S C 1.509 176.102 174.600 -0.012 0.000 1.104 167 S CA -0.192 57.987 58.200 -0.035 0.000 0.920 167 S CB 1.153 64.340 63.200 -0.021 0.000 1.111 167 S HN 0.876 nan 8.310 nan 0.000 0.493 168 G N 1.272 110.071 108.800 -0.001 0.000 2.507 168 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.221 168 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.221 168 G C 1.448 176.355 174.900 0.013 0.000 1.119 168 G CA 0.617 45.722 45.100 0.008 0.000 0.751 168 G HN 0.624 nan 8.290 nan 0.000 0.574 169 R N 0.443 120.953 120.500 0.016 0.000 2.107 169 R HA -0.071 4.267 4.340 -0.003 0.000 0.223 169 R C 3.014 179.334 176.300 0.033 0.000 1.138 169 R CA 1.988 58.104 56.100 0.026 0.000 0.900 169 R CB -1.789 28.528 30.300 0.029 0.000 0.814 169 R HN 0.507 nan 8.270 nan 0.000 0.437 170 T N -0.357 114.220 114.554 0.038 0.000 2.881 170 T HA -0.161 4.187 4.350 -0.003 0.000 0.270 170 T C 1.926 176.646 174.700 0.034 0.000 1.068 170 T CA 1.398 63.534 62.100 0.059 0.000 1.131 170 T CB -0.214 68.704 68.868 0.082 0.000 0.871 170 T HN 0.028 nan 8.240 nan 0.000 0.479 171 M N 2.260 121.858 119.600 -0.004 0.000 2.308 171 M HA -0.235 4.244 4.480 -0.003 0.000 0.257 171 M C 2.180 178.422 176.300 -0.096 0.000 1.070 171 M CA 2.476 57.742 55.300 -0.055 0.000 1.080 171 M CB -0.863 31.708 32.600 -0.049 0.000 1.274 171 M HN 0.515 nan 8.290 nan 0.000 0.434 172 E N -1.215 118.952 120.200 -0.054 0.000 2.012 172 E HA -0.242 4.106 4.350 -0.003 0.000 0.197 172 E C 2.076 178.657 176.600 -0.032 0.000 1.007 172 E CA 2.030 58.397 56.400 -0.055 0.000 0.816 172 E CB -0.633 29.055 29.700 -0.020 0.000 0.762 172 E HN 0.610 nan 8.360 nan 0.000 0.451 173 S N -0.672 115.041 115.700 0.022 0.000 2.378 173 S HA -0.229 4.240 4.470 -0.003 0.000 0.229 173 S C 2.030 176.702 174.600 0.119 0.000 1.052 173 S CA 2.304 60.549 58.200 0.075 0.000 1.084 173 S CB -0.706 62.556 63.200 0.104 0.000 0.950 173 S HN 0.471 nan 8.310 nan 0.000 0.440 174 T N 1.907 116.520 114.554 0.098 0.000 2.622 174 T HA -0.098 4.250 4.350 -0.003 0.000 0.266 174 T C 1.851 176.561 174.700 0.017 0.000 1.047 174 T CA 1.600 63.782 62.100 0.138 0.000 1.159 174 T CB -0.354 68.576 68.868 0.104 0.000 0.863 174 T HN 0.460 nan 8.240 nan 0.000 0.422 175 K N 0.876 121.071 120.400 -0.342 0.000 2.034 175 K HA -0.195 4.123 4.320 -0.003 0.000 0.214 175 K C 2.429 178.925 176.600 -0.174 0.000 1.051 175 K CA 1.849 57.795 56.287 -0.568 0.000 0.931 175 K CB -0.223 31.934 32.500 -0.571 0.000 0.715 175 K HN 0.451 nan 8.250 nan 0.000 0.446 176 E N -0.212 119.944 120.200 -0.072 0.000 2.118 176 E HA -0.214 4.135 4.350 -0.003 0.000 0.195 176 E C 1.785 178.398 176.600 0.022 0.000 0.992 176 E CA 1.199 57.586 56.400 -0.022 0.000 0.804 176 E CB -0.163 29.541 29.700 0.007 0.000 0.741 176 E HN 0.255 nan 8.360 nan 0.000 0.458 177 F N -0.245 119.705 119.950 0.001 0.000 2.259 177 F HA -0.115 4.411 4.527 -0.003 0.000 0.298 177 F C 1.621 177.406 175.800 -0.026 0.000 1.088 177 F CA 1.024 59.063 58.000 0.066 0.000 1.358 177 F CB 0.011 39.129 39.000 0.196 0.000 1.040 177 F HN -0.074 nan 8.300 nan 0.000 0.505 178 F N 0.323 120.163 119.950 -0.184 0.000 2.128 178 F HA -0.148 4.378 4.527 -0.003 0.000 0.295 178 F C 2.597 177.851 175.800 -0.911 0.000 1.100 178 F CA 1.955 59.627 58.000 -0.546 0.000 1.260 178 F CB -1.206 37.533 39.000 -0.437 0.000 1.009 178 F HN -0.203 nan 8.300 nan 0.000 0.476 179 T N -0.265 113.994 114.554 -0.491 0.000 2.720 179 T HA -0.284 4.065 4.350 -0.003 0.000 0.268 179 T C 2.015 176.513 174.700 -0.335 0.000 1.037 179 T CA 1.703 63.598 62.100 -0.342 0.000 1.144 179 T CB -0.337 68.468 68.868 -0.105 0.000 0.864 179 T HN 0.151 nan 8.240 nan 0.000 0.444 180 K N 0.078 120.243 120.400 -0.391 0.000 2.280 180 K HA -0.143 4.176 4.320 -0.003 0.000 0.202 180 K C 1.394 177.543 176.600 -0.753 0.000 1.047 180 K CA 1.208 57.189 56.287 -0.509 0.000 0.942 180 K CB -0.002 32.162 32.500 -0.560 0.000 0.739 180 K HN 0.454 nan 8.250 nan 0.000 0.457 181 H N 0.335 118.996 119.070 -0.681 0.000 2.592 181 H HA 0.151 4.705 4.556 -0.003 0.000 0.279 181 H C -0.212 174.727 175.328 -0.649 0.000 1.089 181 H CA 0.056 55.631 56.048 -0.788 0.000 1.150 181 H CB 0.840 29.769 29.762 -1.389 0.000 1.575 181 H HN 0.096 nan 8.280 nan 0.000 0.547 182 K N 0.163 120.355 120.400 -0.346 0.000 3.069 182 K HA -0.253 4.066 4.320 -0.003 0.000 0.267 182 K C -0.499 176.179 176.600 0.130 0.000 1.082 182 K CA 0.688 56.958 56.287 -0.029 0.000 0.782 182 K CB -2.808 29.691 32.500 -0.001 0.000 1.230 182 K HN 0.547 nan 8.250 nan 0.000 0.488 183 Y N -1.544 118.643 120.300 -0.188 0.000 3.825 183 Y HA -0.296 4.252 4.550 -0.002 0.000 0.221 183 Y C 0.697 176.665 175.900 0.113 0.000 1.195 183 Y CA 1.030 59.153 58.100 0.038 0.000 1.699 183 Y CB -3.049 35.578 38.460 0.279 0.000 1.531 183 Y HN 0.323 nan 8.280 nan 0.000 0.640 184 F N -1.559 118.474 119.950 0.138 0.000 3.082 184 F HA -0.208 4.317 4.527 -0.003 0.000 0.272 184 F C 1.590 177.493 175.800 0.172 0.000 0.936 184 F CA 1.819 59.895 58.000 0.127 0.000 0.920 184 F CB -1.494 37.569 39.000 0.104 0.000 0.901 184 F HN 0.673 nan 8.300 nan 0.000 0.695 185 G N -1.437 107.532 108.800 0.281 0.000 2.176 185 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.232 185 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.232 185 G C 0.185 175.233 174.900 0.246 0.000 0.986 185 G CA -0.047 45.193 45.100 0.233 0.000 0.643 185 G HN 0.489 nan 8.290 nan 0.000 0.522 186 L N -0.135 121.290 121.223 0.337 0.000 2.448 186 L HA 0.605 4.943 4.340 -0.003 0.000 0.258 186 L C 0.661 177.667 176.870 0.227 0.000 1.104 186 L CA -0.902 54.122 54.840 0.307 0.000 0.800 186 L CB 0.861 43.194 42.059 0.457 0.000 1.241 186 L HN -0.021 nan 8.230 nan 0.000 0.472 187 K N 0.554 121.031 120.400 0.127 0.000 2.240 187 K HA 0.161 4.479 4.320 -0.003 0.000 0.271 187 K C 0.537 177.060 176.600 -0.128 0.000 1.018 187 K CA -0.504 55.783 56.287 0.000 0.000 0.874 187 K CB 1.622 34.125 32.500 0.005 0.000 1.098 187 K HN 0.415 nan 8.250 nan 0.000 0.458 188 K N 1.521 121.657 120.400 -0.441 0.000 2.228 188 K HA -0.243 4.075 4.320 -0.003 0.000 0.205 188 K C 0.473 176.906 176.600 -0.280 0.000 1.045 188 K CA 1.705 57.583 56.287 -0.681 0.000 0.931 188 K CB 0.023 31.807 32.500 -1.194 0.000 0.727 188 K HN 0.415 nan 8.250 nan 0.000 0.458 189 E N 0.873 120.970 120.200 -0.171 0.000 2.333 189 E HA -0.091 4.258 4.350 -0.003 0.000 0.198 189 E C 0.788 177.331 176.600 -0.094 0.000 1.007 189 E CA 0.875 57.215 56.400 -0.101 0.000 0.845 189 E CB -0.043 29.620 29.700 -0.061 0.000 0.766 189 E HN 0.439 nan 8.360 nan 0.000 0.507 190 N N -0.261 118.387 118.700 -0.086 0.000 2.203 190 N HA 0.059 4.797 4.740 -0.003 0.000 0.207 190 N C -0.826 174.626 175.510 -0.097 0.000 1.130 190 N CA 0.125 53.130 53.050 -0.074 0.000 0.861 190 N CB 1.422 39.911 38.487 0.004 0.000 1.005 190 N HN -0.060 nan 8.380 nan 0.000 0.507 191 V N 2.463 122.288 119.914 -0.148 0.000 2.275 191 V HA 0.351 4.469 4.120 -0.003 0.000 0.272 191 V C -0.287 175.504 176.094 -0.506 0.000 1.028 191 V CA -0.661 61.459 62.300 -0.301 0.000 0.810 191 V CB 0.657 32.346 31.823 -0.223 0.000 1.043 191 V HN -0.042 nan 8.190 nan 0.000 0.453 192 I N 5.555 125.836 120.570 -0.482 0.000 2.281 192 I HA 0.335 4.503 4.170 -0.003 0.000 0.293 192 I C -0.104 175.907 176.117 -0.178 0.000 1.085 192 I CA 0.221 61.353 61.300 -0.280 0.000 1.257 192 I CB -0.146 37.717 38.000 -0.228 0.000 1.430 192 I HN 0.290 nan 8.210 nan 0.000 0.489 193 F N 7.372 127.311 119.950 -0.017 0.000 2.438 193 F HA 0.516 5.041 4.527 -0.003 0.000 0.356 193 F C 0.283 176.182 175.800 0.165 0.000 1.099 193 F CA -0.443 57.542 58.000 -0.024 0.000 1.185 193 F CB 0.309 39.229 39.000 -0.133 0.000 1.115 193 F HN 0.319 nan 8.300 nan 0.000 0.526 194 F N 0.011 120.043 119.950 0.135 0.000 2.603 194 F HA 0.643 5.168 4.527 -0.002 0.000 0.317 194 F C -1.052 174.789 175.800 0.068 0.000 1.066 194 F CA -1.280 56.776 58.000 0.093 0.000 0.941 194 F CB 1.485 40.531 39.000 0.076 0.000 1.291 194 F HN 0.340 nan 8.300 nan 0.000 0.472 195 Q N 2.121 121.995 119.800 0.123 0.000 2.282 195 Q HA 0.245 4.583 4.340 -0.003 0.000 0.260 195 Q C -0.845 175.166 176.000 0.019 0.000 0.964 195 Q CA -0.924 54.876 55.803 -0.004 0.000 0.880 195 Q CB 2.030 30.785 28.738 0.028 0.000 1.286 195 Q HN 0.826 nan 8.270 nan 0.000 0.445 196 Q N 1.181 120.944 119.800 -0.062 0.000 2.354 196 Q HA 0.352 4.691 4.340 -0.003 0.000 0.244 196 Q C -0.140 175.867 176.000 0.011 0.000 0.969 196 Q CA -0.118 55.668 55.803 -0.029 0.000 0.885 196 Q CB 0.826 29.521 28.738 -0.071 0.000 1.241 196 Q HN 0.848 nan 8.270 nan 0.000 0.461 197 G N 1.914 110.731 108.800 0.028 0.000 2.563 197 G HA2 0.476 4.435 3.960 -0.003 0.000 0.283 197 G HA3 0.476 4.435 3.960 -0.003 0.000 0.283 197 G C -0.564 174.355 174.900 0.031 0.000 1.309 197 G CA -0.502 44.620 45.100 0.036 0.000 1.022 197 G HN 0.613 nan 8.290 nan 0.000 0.501 198 M N -0.860 118.761 119.600 0.035 0.000 2.691 198 M HA 0.542 5.020 4.480 -0.003 0.000 0.293 198 M C -1.210 175.117 176.300 0.044 0.000 1.259 198 M CA -0.501 54.820 55.300 0.035 0.000 0.827 198 M CB 2.500 35.117 32.600 0.027 0.000 1.753 198 M HN 0.228 nan 8.290 nan 0.000 0.465 199 L N 1.810 123.060 121.223 0.044 0.000 2.409 199 L HA 0.635 4.973 4.340 -0.003 0.000 0.262 199 L C -2.484 174.409 176.870 0.039 0.000 0.992 199 L CA -1.705 53.163 54.840 0.046 0.000 0.817 199 L CB 2.946 45.031 42.059 0.045 0.000 1.350 199 L HN 0.376 nan 8.230 nan 0.000 0.411 200 P HA 0.283 nan 4.420 nan 0.000 0.284 200 P C -1.052 176.275 177.300 0.045 0.000 1.258 200 P CA -0.442 62.685 63.100 0.045 0.000 0.824 200 P CB 1.660 33.392 31.700 0.054 0.000 1.038 201 A N 3.444 126.287 122.820 0.039 0.000 2.407 201 A HA 0.565 4.883 4.320 -0.003 0.000 0.248 201 A C 0.206 177.795 177.584 0.009 0.000 1.082 201 A CA -0.129 51.923 52.037 0.026 0.000 0.785 201 A CB -0.244 18.766 19.000 0.018 0.000 1.020 201 A HN 0.560 nan 8.150 nan 0.000 0.489 202 M N 2.148 121.745 119.600 -0.004 0.000 2.326 202 M HA 0.271 4.750 4.480 -0.003 0.000 0.292 202 M C 0.287 176.507 176.300 -0.133 0.000 1.081 202 M CA -0.433 54.829 55.300 -0.063 0.000 0.919 202 M CB 2.415 35.006 32.600 -0.016 0.000 1.634 202 M HN 0.891 nan 8.290 nan 0.000 0.451 203 S N 1.410 116.965 115.700 -0.242 0.000 2.606 203 S HA 0.295 4.764 4.470 -0.003 0.000 0.257 203 S C 0.744 175.226 174.600 -0.197 0.000 1.327 203 S CA -0.244 57.752 58.200 -0.339 0.000 0.984 203 S CB 0.292 63.298 63.200 -0.323 0.000 0.941 203 S HN 0.649 nan 8.310 nan 0.000 0.576 204 F N 0.991 120.920 119.950 -0.036 0.000 2.269 204 F HA -0.071 4.454 4.527 -0.003 0.000 0.301 204 F C 2.041 177.855 175.800 0.024 0.000 1.082 204 F CA 0.831 58.836 58.000 0.010 0.000 1.360 204 F CB -0.322 38.643 39.000 -0.057 0.000 1.041 204 F HN 0.649 nan 8.300 nan 0.000 0.512 205 D N -0.659 119.775 120.400 0.057 0.000 2.349 205 D HA 0.094 4.732 4.640 -0.003 0.000 0.224 205 D C 1.630 177.799 176.300 -0.218 0.000 1.029 205 D CA 0.820 54.798 54.000 -0.037 0.000 0.879 205 D CB -0.303 40.446 40.800 -0.085 0.000 0.906 205 D HN 0.254 nan 8.370 nan 0.000 0.528 206 G N -0.045 108.422 108.800 -0.555 0.000 2.137 206 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.237 206 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.237 206 G C -0.122 174.359 174.900 -0.699 0.000 1.002 206 G CA -0.170 44.158 45.100 -1.287 0.000 0.702 206 G HN 0.295 nan 8.290 nan 0.000 0.515 207 K N 0.332 120.467 120.400 -0.443 0.000 2.185 207 K HA 0.524 4.842 4.320 -0.003 0.000 0.269 207 K C 0.878 177.390 176.600 -0.146 0.000 0.987 207 K CA -0.885 55.248 56.287 -0.257 0.000 0.865 207 K CB 1.709 33.973 32.500 -0.393 0.000 1.090 207 K HN 0.301 nan 8.250 nan 0.000 0.450 208 I N 3.650 124.258 120.570 0.063 0.000 2.710 208 I HA -0.024 4.145 4.170 -0.003 0.000 0.286 208 I C 0.605 176.826 176.117 0.173 0.000 1.181 208 I CA 0.173 61.540 61.300 0.111 0.000 1.430 208 I CB 0.260 38.353 38.000 0.156 0.000 1.367 208 I HN 0.307 nan 8.210 nan 0.000 0.577 209 I N 7.296 127.912 120.570 0.076 0.000 2.315 209 I HA 0.230 4.398 4.170 -0.003 0.000 0.291 209 I C -0.125 176.064 176.117 0.120 0.000 1.006 209 I CA -0.390 60.954 61.300 0.073 0.000 1.265 209 I CB 0.754 38.762 38.000 0.014 0.000 1.387 209 I HN 0.339 nan 8.210 nan 0.000 0.475 210 L N 6.500 127.823 121.223 0.166 0.000 2.305 210 L HA 0.211 4.550 4.340 -0.003 0.000 0.281 210 L C 1.354 178.308 176.870 0.139 0.000 1.085 210 L CA 0.064 55.000 54.840 0.161 0.000 0.813 210 L CB 1.225 43.414 42.059 0.218 0.000 1.157 210 L HN 0.702 nan 8.230 nan 0.000 0.436 211 E N 1.867 122.122 120.200 0.091 0.000 2.364 211 E HA 0.101 4.449 4.350 -0.003 0.000 0.196 211 E C -0.097 176.509 176.600 0.010 0.000 0.990 211 E CA 0.235 56.672 56.400 0.062 0.000 0.886 211 E CB 0.780 30.510 29.700 0.050 0.000 0.866 211 E HN 0.551 nan 8.360 nan 0.000 0.493 212 E N 0.052 120.249 120.200 -0.004 0.000 2.446 212 E HA 0.226 4.575 4.350 -0.003 0.000 0.276 212 E C -0.184 176.347 176.600 -0.116 0.000 0.969 212 E CA -0.617 55.739 56.400 -0.075 0.000 0.800 212 E CB 1.499 31.171 29.700 -0.047 0.000 1.341 212 E HN -0.060 nan 8.360 nan 0.000 0.460 213 K N 0.654 120.887 120.400 -0.280 0.000 2.147 213 K HA -0.112 4.206 4.320 -0.003 0.000 0.205 213 K C 1.099 177.718 176.600 0.032 0.000 1.049 213 K CA 1.501 57.553 56.287 -0.391 0.000 0.936 213 K CB 0.066 32.216 32.500 -0.582 0.000 0.722 213 K HN 0.334 nan 8.250 nan 0.000 0.446 214 N N 0.309 119.024 118.700 0.024 0.000 2.200 214 N HA 0.019 4.757 4.740 -0.003 0.000 0.224 214 N C -0.631 174.934 175.510 0.092 0.000 1.179 214 N CA -0.091 53.019 53.050 0.100 0.000 0.877 214 N CB 0.634 39.161 38.487 0.068 0.000 1.072 214 N HN -0.139 nan 8.380 nan 0.000 0.519 215 K N 0.771 121.212 120.400 0.068 0.000 2.545 215 K HA 0.341 4.660 4.320 -0.003 0.000 0.252 215 K C -1.269 175.377 176.600 0.077 0.000 0.948 215 K CA -0.548 55.779 56.287 0.067 0.000 0.827 215 K CB 1.841 34.365 32.500 0.040 0.000 1.128 215 K HN -0.148 nan 8.250 nan 0.000 0.429 216 V N 3.049 123.015 119.914 0.086 0.000 2.572 216 V HA 0.079 4.197 4.120 -0.003 0.000 0.291 216 V C 0.340 176.477 176.094 0.071 0.000 1.039 216 V CA -0.229 62.124 62.300 0.088 0.000 1.055 216 V CB 1.365 33.242 31.823 0.090 0.000 0.969 216 V HN 0.847 nan 8.190 nan 0.000 0.482 217 S N 7.160 122.904 115.700 0.073 0.000 2.437 217 S HA 0.313 4.782 4.470 -0.003 0.000 0.304 217 S C -0.186 174.445 174.600 0.052 0.000 1.167 217 S CA -0.546 57.690 58.200 0.060 0.000 1.106 217 S CB -0.539 62.699 63.200 0.063 0.000 1.099 217 S HN 0.525 nan 8.310 nan 0.000 0.524 218 M N 3.442 123.070 119.600 0.046 0.000 2.664 218 M HA 0.772 5.251 4.480 -0.003 0.000 0.314 218 M C -0.191 176.131 176.300 0.037 0.000 1.200 218 M CA -0.745 54.579 55.300 0.040 0.000 0.916 218 M CB 1.525 34.147 32.600 0.037 0.000 1.717 218 M HN 0.618 nan 8.290 nan 0.000 0.470 219 A N 1.951 124.793 122.820 0.036 0.000 2.594 219 A HA 0.860 5.179 4.320 -0.003 0.000 0.295 219 A C -2.884 174.720 177.584 0.033 0.000 1.071 219 A CA -1.382 50.675 52.037 0.035 0.000 0.685 219 A CB 1.395 20.419 19.000 0.039 0.000 1.285 219 A HN 0.483 nan 8.150 nan 0.000 0.405 220 P HA 0.098 nan 4.420 nan 0.000 0.266 220 P C -0.290 177.029 177.300 0.033 0.000 1.195 220 P CA 0.303 63.417 63.100 0.022 0.000 0.768 220 P CB 0.503 32.209 31.700 0.010 0.000 0.838 221 D N 2.055 122.476 120.400 0.034 0.000 2.332 221 D HA 0.134 4.772 4.640 -0.003 0.000 0.244 221 D C 0.689 177.013 176.300 0.041 0.000 1.136 221 D CA -0.007 54.023 54.000 0.049 0.000 0.884 221 D CB -0.856 39.984 40.800 0.066 0.000 0.906 221 D HN 0.542 nan 8.370 nan 0.000 0.520 222 G N 1.318 110.141 108.800 0.038 0.000 2.675 222 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.686 222 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.686 222 G C 0.441 175.347 174.900 0.009 0.000 1.215 222 G CA -0.265 44.868 45.100 0.056 0.000 0.777 222 G HN 0.261 nan 8.290 nan 0.000 0.638 223 N N -0.065 118.636 118.700 0.002 0.000 2.430 223 N HA 0.014 4.753 4.740 -0.003 0.000 0.186 223 N C 2.085 177.537 175.510 -0.097 0.000 1.032 223 N CA 2.382 55.398 53.050 -0.057 0.000 0.893 223 N CB -0.328 38.121 38.487 -0.063 0.000 0.957 223 N HN 1.315 nan 8.380 nan 0.000 0.442 224 G N -0.450 108.319 108.800 -0.052 0.000 2.650 224 G HA2 0.001 3.960 3.960 -0.003 0.000 0.214 224 G HA3 0.001 3.960 3.960 -0.003 0.000 0.214 224 G C 1.347 176.200 174.900 -0.077 0.000 1.136 224 G CA 0.305 45.383 45.100 -0.037 0.000 0.789 224 G HN 0.486 nan 8.290 nan 0.000 0.536 225 G N 0.553 109.307 108.800 -0.077 0.000 2.708 225 G HA2 -0.089 3.870 3.960 -0.003 0.000 0.210 225 G HA3 -0.089 3.870 3.960 -0.003 0.000 0.210 225 G C 1.488 176.322 174.900 -0.109 0.000 1.141 225 G CA 0.179 45.248 45.100 -0.052 0.000 0.788 225 G HN 0.400 nan 8.290 nan 0.000 0.531 226 L N -0.594 120.459 121.223 -0.283 0.000 2.043 226 L HA -0.170 4.168 4.340 -0.003 0.000 0.212 226 L C 2.432 179.094 176.870 -0.346 0.000 1.075 226 L CA 1.716 56.342 54.840 -0.356 0.000 0.752 226 L CB -0.276 41.392 42.059 -0.652 0.000 0.891 226 L HN 0.439 nan 8.230 nan 0.000 0.432 227 Y N -0.341 119.959 120.300 0.000 0.000 2.242 227 Y HA -0.175 4.374 4.550 -0.003 0.000 0.291 227 Y C 2.757 178.638 175.900 -0.031 0.000 1.137 227 Y CA 1.038 59.108 58.100 -0.050 0.000 1.181 227 Y CB -0.285 38.115 38.460 -0.099 0.000 0.989 227 Y HN 0.090 nan 8.280 nan 0.000 0.527 228 R N -0.007 120.554 120.500 0.101 0.000 2.153 228 R HA -0.017 4.321 4.340 -0.003 0.000 0.218 228 R C 2.476 178.814 176.300 0.064 0.000 1.072 228 R CA 0.820 56.966 56.100 0.075 0.000 0.990 228 R CB -0.372 29.978 30.300 0.083 0.000 0.889 228 R HN 0.311 nan 8.270 nan 0.000 0.452 229 A N 0.952 123.820 122.820 0.079 0.000 1.933 229 A HA -0.119 4.200 4.320 -0.003 0.000 0.218 229 A C 2.042 179.697 177.584 0.119 0.000 1.175 229 A CA 1.108 53.239 52.037 0.156 0.000 0.628 229 A CB -0.435 18.711 19.000 0.243 0.000 0.814 229 A HN 0.188 nan 8.150 nan 0.000 0.444 230 L N -1.016 120.213 121.223 0.009 0.000 2.056 230 L HA -0.156 4.183 4.340 -0.003 0.000 0.207 230 L C 3.075 179.871 176.870 -0.124 0.000 1.078 230 L CA 1.022 55.758 54.840 -0.173 0.000 0.749 230 L CB -0.524 41.441 42.059 -0.156 0.000 0.901 230 L HN 0.436 nan 8.230 nan 0.000 0.433 231 A N -0.061 122.729 122.820 -0.050 0.000 1.930 231 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 231 A C 2.508 180.077 177.584 -0.025 0.000 1.175 231 A CA 1.520 53.532 52.037 -0.041 0.000 0.627 231 A CB -0.532 18.456 19.000 -0.021 0.000 0.815 231 A HN 0.388 nan 8.150 nan 0.000 0.443 232 A N -0.908 121.913 122.820 0.002 0.000 1.873 232 A HA -0.135 4.184 4.320 -0.003 0.000 0.215 232 A C 1.958 179.551 177.584 0.015 0.000 1.186 232 A CA 1.679 53.727 52.037 0.019 0.000 0.616 232 A CB -0.379 18.650 19.000 0.048 0.000 0.823 232 A HN 0.513 nan 8.150 nan 0.000 0.442 233 Q N -0.319 119.487 119.800 0.010 0.000 2.280 233 Q HA 0.134 4.472 4.340 -0.003 0.000 0.202 233 Q C -0.369 175.603 176.000 -0.046 0.000 0.903 233 Q CA 0.004 55.810 55.803 0.006 0.000 0.948 233 Q CB 0.194 28.967 28.738 0.059 0.000 1.058 233 Q HN 0.629 nan 8.270 nan 0.000 0.493 234 N N -0.250 118.411 118.700 -0.064 0.000 2.714 234 N HA -0.221 4.517 4.740 -0.003 0.000 0.250 234 N C 0.385 175.825 175.510 -0.116 0.000 1.117 234 N CA 0.650 53.657 53.050 -0.073 0.000 0.719 234 N CB -0.848 37.617 38.487 -0.036 0.000 1.081 234 N HN 0.306 nan 8.380 nan 0.000 0.557 235 I N 0.113 120.553 120.570 -0.218 0.000 2.208 235 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 235 I C 2.459 178.413 176.117 -0.272 0.000 1.097 235 I CA 1.017 62.125 61.300 -0.319 0.000 1.363 235 I CB -0.980 36.611 38.000 -0.682 0.000 1.051 235 I HN 0.055 nan 8.210 nan 0.000 0.413 236 V N 0.803 120.578 119.914 -0.231 0.000 2.392 236 V HA -0.250 3.868 4.120 -0.003 0.000 0.249 236 V C 2.476 178.501 176.094 -0.115 0.000 1.059 236 V CA 1.673 63.862 62.300 -0.184 0.000 1.051 236 V CB -0.639 31.097 31.823 -0.145 0.000 0.658 236 V HN 0.325 nan 8.190 nan 0.000 0.455 237 E N -0.227 119.923 120.200 -0.083 0.000 2.106 237 E HA -0.188 4.161 4.350 -0.003 0.000 0.192 237 E C 2.083 178.676 176.600 -0.013 0.000 0.984 237 E CA 1.126 57.502 56.400 -0.040 0.000 0.806 237 E CB -0.363 29.319 29.700 -0.031 0.000 0.750 237 E HN 0.580 nan 8.360 nan 0.000 0.458 238 D N -0.162 120.234 120.400 -0.006 0.000 2.178 238 D HA -0.153 4.486 4.640 -0.003 0.000 0.201 238 D C 1.705 178.069 176.300 0.107 0.000 0.980 238 D CA 0.931 54.969 54.000 0.064 0.000 0.842 238 D CB 0.092 40.968 40.800 0.127 0.000 0.948 238 D HN 0.232 nan 8.370 nan 0.000 0.472 239 M N 0.060 119.682 119.600 0.037 0.000 2.200 239 M HA -0.059 4.420 4.480 -0.003 0.000 0.265 239 M C 2.095 178.423 176.300 0.047 0.000 1.066 239 M CA 1.004 56.333 55.300 0.047 0.000 1.127 239 M CB -0.055 32.465 32.600 -0.133 0.000 1.379 239 M HN -0.072 nan 8.290 nan 0.000 0.420 240 E N 0.325 120.535 120.200 0.016 0.000 2.106 240 E HA -0.188 4.160 4.350 -0.003 0.000 0.192 240 E C 1.959 178.585 176.600 0.044 0.000 0.984 240 E CA 0.918 57.337 56.400 0.031 0.000 0.806 240 E CB -0.081 29.627 29.700 0.013 0.000 0.750 240 E HN 0.576 nan 8.360 nan 0.000 0.458 241 Q N 0.158 119.982 119.800 0.040 0.000 2.291 241 Q HA -0.073 4.266 4.340 -0.003 0.000 0.205 241 Q C 1.782 177.811 176.000 0.050 0.000 0.970 241 Q CA 0.761 56.588 55.803 0.040 0.000 0.876 241 Q CB 0.066 28.826 28.738 0.036 0.000 0.935 241 Q HN 0.111 nan 8.270 nan 0.000 0.455 242 R N -0.895 119.647 120.500 0.069 0.000 2.280 242 R HA 0.076 4.414 4.340 -0.003 0.000 0.195 242 R C 0.812 177.153 176.300 0.069 0.000 0.935 242 R CA 0.549 56.693 56.100 0.073 0.000 1.033 242 R CB 0.590 30.955 30.300 0.108 0.000 0.964 242 R HN 0.309 nan 8.270 nan 0.000 0.489 243 G N 1.415 110.258 108.800 0.072 0.000 2.149 243 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.235 243 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.235 243 G C 0.016 174.976 174.900 0.100 0.000 1.018 243 G CA -0.346 44.798 45.100 0.074 0.000 0.728 243 G HN 0.081 nan 8.290 nan 0.000 0.508 244 I N -0.163 120.475 120.570 0.114 0.000 2.519 244 I HA 0.268 4.437 4.170 -0.003 0.000 0.287 244 I C 1.173 177.394 176.117 0.173 0.000 1.047 244 I CA -0.752 60.626 61.300 0.129 0.000 1.381 244 I CB 1.023 39.092 38.000 0.115 0.000 1.417 244 I HN 0.404 nan 8.210 nan 0.000 0.540 245 W N 4.819 126.115 121.300 -0.006 0.000 3.178 245 W HA 0.180 4.838 4.660 -0.003 0.000 0.241 245 W C -0.332 176.162 176.519 -0.042 0.000 1.122 245 W CA 0.073 57.412 57.345 -0.011 0.000 1.595 245 W CB 0.719 30.174 29.460 -0.008 0.000 0.918 245 W HN 0.370 nan 8.180 nan 0.000 0.700 246 S N 2.424 118.083 115.700 -0.069 0.000 2.475 246 S HA 0.515 4.983 4.470 -0.003 0.000 0.298 246 S C -0.522 173.976 174.600 -0.169 0.000 1.119 246 S CA -0.426 57.614 58.200 -0.267 0.000 1.085 246 S CB 1.881 65.109 63.200 0.047 0.000 1.028 246 S HN -0.022 nan 8.310 nan 0.000 0.489 247 I N 3.119 123.517 120.570 -0.286 0.000 2.418 247 I HA 0.222 4.390 4.170 -0.003 0.000 0.287 247 I C 0.022 176.180 176.117 0.069 0.000 1.008 247 I CA -0.335 60.949 61.300 -0.027 0.000 1.104 247 I CB 1.411 39.426 38.000 0.024 0.000 1.264 247 I HN 0.770 nan 8.210 nan 0.000 0.438 248 H N 6.564 125.710 119.070 0.126 0.000 2.741 248 H HA 0.437 4.991 4.556 -0.003 0.000 0.282 248 H C -1.192 174.340 175.328 0.339 0.000 1.122 248 H CA -0.531 55.654 56.048 0.228 0.000 1.293 248 H CB 1.113 31.031 29.762 0.260 0.000 1.415 248 H HN 0.289 nan 8.280 nan 0.000 0.472 249 V N 7.686 127.679 119.914 0.132 0.000 2.461 249 V HA 0.122 4.240 4.120 -0.003 0.000 0.275 249 V C -0.510 175.569 176.094 -0.025 0.000 1.047 249 V CA -0.189 62.176 62.300 0.110 0.000 0.955 249 V CB 0.096 32.084 31.823 0.275 0.000 0.988 249 V HN 0.676 nan 8.190 nan 0.000 0.471 250 Y N 2.945 123.145 120.300 -0.166 0.000 2.588 250 Y HA 0.698 5.246 4.550 -0.003 0.000 0.343 250 Y C -0.338 175.542 175.900 -0.033 0.000 1.065 250 Y CA -1.419 56.582 58.100 -0.166 0.000 1.038 250 Y CB 0.889 39.191 38.460 -0.262 0.000 1.297 250 Y HN 0.618 nan 8.280 nan 0.000 0.467 251 C N 2.861 122.177 119.300 0.025 0.000 2.536 251 C HA 0.331 4.789 4.460 -0.003 0.000 0.396 251 C C 1.684 176.693 174.990 0.032 0.000 1.279 251 C CA 0.145 59.155 59.018 -0.014 0.000 2.148 251 C CB 0.707 28.476 27.740 0.047 0.000 2.584 251 C HN 0.979 nan 8.230 nan 0.000 0.579 252 V N 3.885 123.768 119.914 -0.050 0.000 2.719 252 V HA -0.043 4.076 4.120 -0.003 0.000 0.252 252 V C 1.908 177.971 176.094 -0.052 0.000 1.065 252 V CA 2.594 64.879 62.300 -0.024 0.000 1.086 252 V CB -0.419 31.346 31.823 -0.096 0.000 0.700 252 V HN 1.056 nan 8.190 nan 0.000 0.467 253 D N -0.406 119.941 120.400 -0.088 0.000 2.363 253 D HA -0.071 4.568 4.640 -0.003 0.000 0.226 253 D C 0.817 177.042 176.300 -0.125 0.000 1.020 253 D CA 0.157 54.063 54.000 -0.157 0.000 0.892 253 D CB -0.640 40.043 40.800 -0.195 0.000 0.900 253 D HN 0.466 nan 8.370 nan 0.000 0.531 254 N N 0.868 119.549 118.700 -0.033 0.000 2.469 254 N HA 0.076 4.815 4.740 -0.003 0.000 0.239 254 N C 0.582 176.073 175.510 -0.032 0.000 1.053 254 N CA -0.451 52.579 53.050 -0.034 0.000 0.937 254 N CB 0.367 38.910 38.487 0.093 0.000 1.163 254 N HN 0.173 nan 8.380 nan 0.000 0.509 255 I N 3.302 123.816 120.570 -0.093 0.000 2.530 255 I HA -0.162 4.007 4.170 -0.003 0.000 0.257 255 I C 1.035 177.102 176.117 -0.082 0.000 1.179 255 I CA 1.184 62.431 61.300 -0.088 0.000 1.440 255 I CB 0.313 38.240 38.000 -0.120 0.000 1.087 255 I HN 0.585 nan 8.210 nan 0.000 0.440 256 L N -0.102 121.074 121.223 -0.078 0.000 2.628 256 L HA 0.182 4.520 4.340 -0.003 0.000 0.229 256 L C 0.771 177.627 176.870 -0.025 0.000 1.137 256 L CA -0.452 54.347 54.840 -0.068 0.000 0.909 256 L CB 0.073 42.091 42.059 -0.068 0.000 1.137 256 L HN -0.040 nan 8.230 nan 0.000 0.470 257 V N 1.930 121.843 119.914 -0.001 0.000 2.644 257 V HA -0.118 4.001 4.120 -0.003 0.000 0.305 257 V C 0.692 176.755 176.094 -0.053 0.000 1.053 257 V CA 0.369 62.675 62.300 0.009 0.000 1.186 257 V CB 0.433 32.278 31.823 0.036 0.000 0.895 257 V HN 0.317 nan 8.190 nan 0.000 0.490 258 K N 6.207 126.600 120.400 -0.011 0.000 2.222 258 K HA 0.305 4.624 4.320 -0.003 0.000 0.243 258 K C -0.408 176.270 176.600 0.131 0.000 1.160 258 K CA -0.405 55.878 56.287 -0.007 0.000 1.090 258 K CB 0.592 33.117 32.500 0.041 0.000 1.694 258 K HN 0.673 nan 8.250 nan 0.000 0.361 259 V N 1.976 121.903 119.914 0.022 0.000 2.644 259 V HA -0.134 3.984 4.120 -0.003 0.000 0.305 259 V C 1.215 177.419 176.094 0.182 0.000 1.053 259 V CA 0.740 63.017 62.300 -0.037 0.000 1.186 259 V CB 0.320 31.988 31.823 -0.259 0.000 0.895 259 V HN 0.937 nan 8.190 nan 0.000 0.490 260 A N 3.572 126.578 122.820 0.310 0.000 2.771 260 A HA -0.226 4.092 4.320 -0.003 0.000 0.294 260 A C 0.737 178.322 177.584 0.002 0.000 1.500 260 A CA 0.957 53.068 52.037 0.123 0.000 0.829 260 A CB -1.815 17.238 19.000 0.088 0.000 0.998 260 A HN 1.217 nan 8.150 nan 0.000 0.526 261 D N -0.009 120.393 120.400 0.003 0.000 2.518 261 D HA 0.089 4.728 4.640 -0.003 0.000 0.270 261 D C 0.043 176.364 176.300 0.034 0.000 1.338 261 D CA -0.568 53.501 54.000 0.115 0.000 0.983 261 D CB 0.576 41.465 40.800 0.147 0.000 1.126 261 D HN 0.383 nan 8.370 nan 0.000 0.543 262 P HA -0.230 nan 4.420 nan 0.000 0.217 262 P C 1.194 178.510 177.300 0.027 0.000 1.151 262 P CA 1.276 64.367 63.100 -0.016 0.000 0.849 262 P CB 0.230 31.898 31.700 -0.053 0.000 0.787 263 R N -1.459 119.095 120.500 0.091 0.000 2.073 263 R HA -0.113 4.225 4.340 -0.003 0.000 0.234 263 R C 2.470 178.705 176.300 -0.108 0.000 1.134 263 R CA 1.277 57.451 56.100 0.123 0.000 0.952 263 R CB -1.103 29.348 30.300 0.252 0.000 0.850 263 R HN 0.159 nan 8.270 nan 0.000 0.433 264 F N 1.826 121.573 119.950 -0.338 0.000 2.134 264 F HA -0.107 4.419 4.527 -0.002 0.000 0.299 264 F C 1.911 177.434 175.800 -0.463 0.000 1.097 264 F CA 1.146 58.769 58.000 -0.629 0.000 1.264 264 F CB -0.248 38.552 39.000 -0.333 0.000 1.001 264 F HN -0.104 nan 8.300 nan 0.000 0.479 265 I N -0.091 120.274 120.570 -0.342 0.000 2.252 265 I HA -0.187 3.981 4.170 -0.003 0.000 0.245 265 I C 2.733 178.632 176.117 -0.363 0.000 1.102 265 I CA 1.350 62.424 61.300 -0.376 0.000 1.385 265 I CB -1.450 36.504 38.000 -0.077 0.000 1.064 265 I HN 0.260 nan 8.210 nan 0.000 0.414 266 G N 0.776 109.460 108.800 -0.193 0.000 2.432 266 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.219 266 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.219 266 G C 1.593 176.309 174.900 -0.305 0.000 1.135 266 G CA 0.346 45.386 45.100 -0.100 0.000 0.767 266 G HN 0.329 nan 8.290 nan 0.000 0.550 267 F N 1.465 120.921 119.950 -0.823 0.000 2.069 267 F HA -0.162 4.364 4.527 -0.002 0.000 0.298 267 F C 2.674 177.893 175.800 -0.969 0.000 1.113 267 F CA 1.663 58.813 58.000 -1.417 0.000 1.214 267 F CB -0.630 37.388 39.000 -1.638 0.000 0.978 267 F HN 0.193 nan 8.300 nan 0.000 0.474 268 C N 0.699 119.377 119.300 -1.037 0.000 2.440 268 C HA -0.108 4.351 4.460 -0.003 0.000 0.278 268 C C 2.928 177.419 174.990 -0.832 0.000 1.295 268 C CA 0.825 59.131 59.018 -1.186 0.000 1.738 268 C CB -1.283 25.285 27.740 -1.954 0.000 1.987 268 C HN 0.541 nan 8.230 nan 0.000 0.492 269 I N 0.353 120.559 120.570 -0.608 0.000 2.286 269 I HA -0.202 3.966 4.170 -0.003 0.000 0.245 269 I C 2.726 178.732 176.117 -0.185 0.000 1.104 269 I CA 1.476 62.650 61.300 -0.211 0.000 1.397 269 I CB -0.557 37.423 38.000 -0.033 0.000 1.072 269 I HN 0.357 nan 8.210 nan 0.000 0.417 270 Q N 0.821 120.487 119.800 -0.224 0.000 2.170 270 Q HA -0.155 4.183 4.340 -0.003 0.000 0.203 270 Q C 1.825 177.711 176.000 -0.190 0.000 0.976 270 Q CA 1.316 57.051 55.803 -0.112 0.000 0.858 270 Q CB 0.214 28.991 28.738 0.064 0.000 0.907 270 Q HN 0.149 nan 8.270 nan 0.000 0.433 271 K N -1.009 119.146 120.400 -0.410 0.000 2.444 271 K HA 0.148 4.466 4.320 -0.003 0.000 0.193 271 K C 0.210 176.642 176.600 -0.279 0.000 1.024 271 K CA 0.707 56.752 56.287 -0.404 0.000 1.077 271 K CB 0.512 32.573 32.500 -0.732 0.000 0.833 271 K HN 0.323 nan 8.250 nan 0.000 0.517 272 G N 1.951 110.618 108.800 -0.222 0.000 2.353 272 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.294 272 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.294 272 G C -0.025 174.818 174.900 -0.094 0.000 1.077 272 G CA 0.370 45.412 45.100 -0.097 0.000 1.098 272 G HN 0.440 nan 8.290 nan 0.000 0.511 273 A N -0.228 122.504 122.820 -0.146 0.000 2.311 273 A HA 0.808 5.127 4.320 -0.003 0.000 0.334 273 A C 1.019 178.651 177.584 0.080 0.000 1.139 273 A CA 0.317 52.280 52.037 -0.124 0.000 0.830 273 A CB 0.904 19.711 19.000 -0.321 0.000 1.234 273 A HN 0.561 nan 8.150 nan 0.000 0.483 274 D N -0.934 119.474 120.400 0.014 0.000 2.392 274 D HA 0.131 4.769 4.640 -0.003 0.000 0.206 274 D C 0.167 176.495 176.300 0.047 0.000 1.046 274 D CA 0.171 54.174 54.000 0.005 0.000 0.865 274 D CB -0.019 40.657 40.800 -0.207 0.000 0.969 274 D HN 0.340 nan 8.370 nan 0.000 0.509 275 C N 0.451 119.768 119.300 0.029 0.000 2.608 275 C HA 0.825 5.283 4.460 -0.003 0.000 0.325 275 C C -0.323 174.619 174.990 -0.081 0.000 1.147 275 C CA -0.100 59.013 59.018 0.158 0.000 1.359 275 C CB 0.834 28.652 27.740 0.130 0.000 1.912 275 C HN 0.399 nan 8.230 nan 0.000 0.466 276 G N 2.835 111.607 108.800 -0.046 0.000 2.659 276 G HA2 0.869 4.827 3.960 -0.003 0.000 0.296 276 G HA3 0.869 4.827 3.960 -0.003 0.000 0.296 276 G C -1.414 173.482 174.900 -0.008 0.000 1.369 276 G CA 0.007 44.933 45.100 -0.291 0.000 0.937 276 G HN 1.434 nan 8.290 nan 0.000 0.485 277 A N 1.067 123.822 122.820 -0.109 0.000 2.371 277 A HA 0.805 5.124 4.320 -0.003 0.000 0.311 277 A C -0.326 177.319 177.584 0.103 0.000 1.068 277 A CA -0.770 51.394 52.037 0.212 0.000 0.744 277 A CB 1.769 20.904 19.000 0.225 0.000 1.239 277 A HN 0.749 nan 8.150 nan 0.000 0.435 278 K N 1.620 121.977 120.400 -0.071 0.000 2.156 278 K HA 0.662 4.981 4.320 -0.003 0.000 0.271 278 K C -0.528 175.970 176.600 -0.171 0.000 0.995 278 K CA -0.396 55.678 56.287 -0.355 0.000 0.890 278 K CB 1.132 33.171 32.500 -0.768 0.000 1.073 278 K HN 0.874 nan 8.250 nan 0.000 0.454 279 V N 0.222 120.019 119.914 -0.195 0.000 3.160 279 V HA 0.728 4.847 4.120 -0.003 0.000 0.310 279 V C -1.131 174.827 176.094 -0.227 0.000 1.181 279 V CA -0.924 61.270 62.300 -0.177 0.000 1.047 279 V CB 1.864 33.633 31.823 -0.091 0.000 1.068 279 V HN 0.522 nan 8.190 nan 0.000 0.441 280 V N 0.531 120.308 119.914 -0.228 0.000 3.040 280 V HA 0.495 4.614 4.120 -0.003 0.000 0.312 280 V C -0.268 175.753 176.094 -0.123 0.000 1.115 280 V CA -0.583 61.602 62.300 -0.190 0.000 0.998 280 V CB 1.974 33.655 31.823 -0.237 0.000 1.042 280 V HN 1.141 nan 8.190 nan 0.000 0.433 281 E N 3.105 123.255 120.200 -0.083 0.000 2.324 281 E HA 0.155 4.503 4.350 -0.003 0.000 0.271 281 E C -0.352 176.233 176.600 -0.025 0.000 1.028 281 E CA -0.228 56.142 56.400 -0.050 0.000 0.890 281 E CB 0.623 30.298 29.700 -0.041 0.000 1.004 281 E HN 0.506 nan 8.360 nan 0.000 0.431 282 K N 3.438 123.831 120.400 -0.012 0.000 2.227 282 K HA 0.119 4.438 4.320 -0.003 0.000 0.280 282 K C 0.335 176.944 176.600 0.014 0.000 1.041 282 K CA 0.036 56.328 56.287 0.009 0.000 0.905 282 K CB 0.881 33.395 32.500 0.023 0.000 1.068 282 K HN 0.679 nan 8.250 nan 0.000 0.470 283 T N -0.178 114.385 114.554 0.015 0.000 2.964 283 T HA 0.055 4.403 4.350 -0.003 0.000 0.249 283 T C 0.423 175.132 174.700 0.015 0.000 1.000 283 T CA -0.190 61.917 62.100 0.012 0.000 0.992 283 T CB -0.025 68.847 68.868 0.006 0.000 1.087 283 T HN 0.447 nan 8.240 nan 0.000 0.489 284 N N 2.631 121.341 118.700 0.017 0.000 2.426 284 N HA 0.387 5.125 4.740 -0.003 0.000 0.257 284 N C -2.244 173.280 175.510 0.023 0.000 1.002 284 N CA -2.532 50.527 53.050 0.015 0.000 0.942 284 N CB 1.896 40.387 38.487 0.007 0.000 1.112 284 N HN -0.121 nan 8.380 nan 0.000 0.499 285 P HA -0.124 nan 4.420 nan 0.000 0.216 285 P C 0.514 177.836 177.300 0.037 0.000 1.150 285 P CA 1.717 64.840 63.100 0.039 0.000 0.843 285 P CB 0.132 31.853 31.700 0.036 0.000 0.787 286 T N -4.182 110.387 114.554 0.025 0.000 3.206 286 T HA 0.102 4.451 4.350 -0.003 0.000 0.253 286 T C 0.435 175.136 174.700 0.002 0.000 1.042 286 T CA -0.434 61.680 62.100 0.023 0.000 0.931 286 T CB -0.730 68.149 68.868 0.018 0.000 1.029 286 T HN 0.128 nan 8.240 nan 0.000 0.564 287 E N 3.396 123.595 120.200 -0.002 0.000 2.376 287 E HA 0.101 4.449 4.350 -0.003 0.000 0.266 287 E C -2.044 174.507 176.600 -0.081 0.000 1.009 287 E CA -2.184 54.196 56.400 -0.033 0.000 0.902 287 E CB 0.726 30.424 29.700 -0.004 0.000 0.972 287 E HN 0.142 nan 8.360 nan 0.000 0.439 288 P HA 0.023 nan 4.420 nan 0.000 0.235 288 P C -0.770 176.164 177.300 -0.611 0.000 1.765 288 P CA 0.032 62.746 63.100 -0.642 0.000 1.034 288 P CB -0.394 30.778 31.700 -0.880 0.000 1.984 289 V N -1.039 118.798 119.914 -0.129 0.000 2.735 289 V HA 0.865 4.983 4.120 -0.003 0.000 0.310 289 V C 0.494 176.695 176.094 0.178 0.000 1.061 289 V CA -1.078 61.245 62.300 0.040 0.000 0.913 289 V CB 1.629 33.457 31.823 0.008 0.000 1.005 289 V HN 0.275 nan 8.190 nan 0.000 0.428 290 G N 1.621 110.523 108.800 0.169 0.000 2.569 290 G HA2 0.533 4.492 3.960 -0.003 0.000 0.249 290 G HA3 0.533 4.492 3.960 -0.003 0.000 0.249 290 G C -0.174 174.704 174.900 -0.036 0.000 1.216 290 G CA 0.120 45.229 45.100 0.014 0.000 0.845 290 G HN 1.853 nan 8.290 nan 0.000 0.568 291 V N -0.142 119.738 119.914 -0.056 0.000 2.495 291 V HA 0.622 4.740 4.120 -0.003 0.000 0.298 291 V C 0.186 176.292 176.094 0.021 0.000 1.031 291 V CA -1.149 61.160 62.300 0.015 0.000 0.871 291 V CB 1.333 33.208 31.823 0.087 0.000 0.988 291 V HN 0.521 nan 8.190 nan 0.000 0.432 292 V N 4.680 124.654 119.914 0.100 0.000 2.637 292 V HA 0.511 4.630 4.120 -0.003 0.000 0.296 292 V C 0.651 176.889 176.094 0.240 0.000 1.046 292 V CA 0.574 62.985 62.300 0.185 0.000 1.066 292 V CB 0.435 32.425 31.823 0.278 0.000 0.968 292 V HN 1.429 nan 8.190 nan 0.000 0.483 293 C N 4.123 123.564 119.300 0.236 0.000 3.284 293 C HA 0.740 5.198 4.460 -0.003 0.000 0.348 293 C C -0.807 174.249 174.990 0.110 0.000 1.448 293 C CA -1.183 57.984 59.018 0.249 0.000 1.223 293 C CB 2.087 29.971 27.740 0.239 0.000 1.588 293 C HN 0.875 nan 8.230 nan 0.000 0.451 294 R N 0.703 121.197 120.500 -0.011 0.000 2.494 294 R HA 0.788 5.127 4.340 -0.003 0.000 0.305 294 R C -1.911 174.285 176.300 -0.174 0.000 0.959 294 R CA -0.284 55.618 56.100 -0.331 0.000 0.864 294 R CB 1.932 31.930 30.300 -0.504 0.000 1.159 294 R HN 0.814 nan 8.270 nan 0.000 0.446 295 V N 4.651 124.441 119.914 -0.206 0.000 2.525 295 V HA 0.186 4.305 4.120 -0.003 0.000 0.299 295 V C -0.449 175.560 176.094 -0.142 0.000 1.034 295 V CA -0.658 61.563 62.300 -0.132 0.000 0.863 295 V CB 1.747 33.505 31.823 -0.110 0.000 0.999 295 V HN 0.916 nan 8.190 nan 0.000 0.423 296 D N 4.047 124.385 120.400 -0.104 0.000 2.751 296 D HA -0.196 4.443 4.640 -0.003 0.000 0.233 296 D C 1.318 177.553 176.300 -0.109 0.000 1.149 296 D CA 1.861 55.808 54.000 -0.088 0.000 0.682 296 D CB -1.040 39.715 40.800 -0.074 0.000 1.068 296 D HN 1.508 nan 8.370 nan 0.000 0.429 297 G N -2.273 106.438 108.800 -0.148 0.000 2.159 297 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.256 297 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.256 297 G C 0.240 175.001 174.900 -0.232 0.000 0.977 297 G CA 0.315 45.317 45.100 -0.163 0.000 0.652 297 G HN 0.651 nan 8.290 nan 0.000 0.531 298 V N 0.275 120.007 119.914 -0.303 0.000 2.735 298 V HA 0.643 4.762 4.120 -0.003 0.000 0.310 298 V C -0.102 175.714 176.094 -0.463 0.000 1.061 298 V CA -1.379 60.738 62.300 -0.305 0.000 0.913 298 V CB 1.601 33.305 31.823 -0.198 0.000 1.005 298 V HN 0.243 nan 8.190 nan 0.000 0.428 299 Y N 3.838 123.996 120.300 -0.237 0.000 2.336 299 Y HA 0.505 5.053 4.550 -0.003 0.000 0.331 299 Y C 0.723 176.479 175.900 -0.241 0.000 1.211 299 Y CA 0.186 58.075 58.100 -0.351 0.000 1.346 299 Y CB 0.702 38.607 38.460 -0.925 0.000 1.271 299 Y HN 0.494 nan 8.280 nan 0.000 0.538 300 Q N 0.871 120.664 119.800 -0.012 0.000 2.590 300 Q HA 0.549 4.888 4.340 -0.003 0.000 0.295 300 Q C -1.729 174.276 176.000 0.009 0.000 0.973 300 Q CA -1.039 54.765 55.803 0.003 0.000 0.768 300 Q CB 2.672 31.379 28.738 -0.052 0.000 1.479 300 Q HN 0.401 nan 8.270 nan 0.000 0.419 301 V N 1.175 120.987 119.914 -0.169 0.000 2.407 301 V HA 0.317 4.436 4.120 -0.003 0.000 0.291 301 V C -0.471 175.402 176.094 -0.367 0.000 1.018 301 V CA -0.677 61.364 62.300 -0.432 0.000 0.842 301 V CB 1.863 32.880 31.823 -1.343 0.000 0.996 301 V HN 0.507 nan 8.190 nan 0.000 0.426 302 V N 4.570 124.357 119.914 -0.212 0.000 2.368 302 V HA 0.262 4.380 4.120 -0.003 0.000 0.266 302 V C 0.430 176.448 176.094 -0.127 0.000 1.045 302 V CA -0.485 61.744 62.300 -0.119 0.000 0.899 302 V CB 1.259 33.005 31.823 -0.129 0.000 1.006 302 V HN 0.957 nan 8.190 nan 0.000 0.470 303 E N 3.727 123.890 120.200 -0.062 0.000 2.437 303 E HA -0.067 4.282 4.350 -0.003 0.000 0.263 303 E C 0.837 177.368 176.600 -0.116 0.000 1.030 303 E CA 0.266 56.610 56.400 -0.094 0.000 0.934 303 E CB 0.370 30.062 29.700 -0.014 0.000 0.943 303 E HN 0.641 nan 8.360 nan 0.000 0.444 304 Y N 1.516 121.816 120.300 -0.001 0.000 2.241 304 Y HA -0.178 4.370 4.550 -0.002 0.000 0.286 304 Y C 1.711 177.625 175.900 0.024 0.000 1.166 304 Y CA 1.127 59.229 58.100 0.004 0.000 1.203 304 Y CB -0.779 37.684 38.460 0.006 0.000 0.977 304 Y HN 0.356 nan 8.280 nan 0.000 0.529 305 S N -0.490 114.970 115.700 -0.400 0.000 2.603 305 S HA 0.055 4.523 4.470 -0.003 0.000 0.220 305 S C 0.755 175.316 174.600 -0.066 0.000 0.967 305 S CA 0.343 58.446 58.200 -0.162 0.000 0.920 305 S CB -0.306 62.762 63.200 -0.221 0.000 0.773 305 S HN 0.710 nan 8.310 nan 0.000 0.529 306 E N 0.353 120.523 120.200 -0.051 0.000 2.693 306 E HA 0.413 4.762 4.350 -0.003 0.000 0.214 306 E C -0.466 176.109 176.600 -0.042 0.000 0.990 306 E CA -0.188 56.198 56.400 -0.023 0.000 1.047 306 E CB 0.743 30.464 29.700 0.034 0.000 1.039 306 E HN 0.526 nan 8.360 nan 0.000 0.475 307 I N 1.714 122.260 120.570 -0.041 0.000 2.562 307 I HA 0.224 4.392 4.170 -0.003 0.000 0.301 307 I C 0.169 176.259 176.117 -0.044 0.000 1.003 307 I CA -0.660 60.600 61.300 -0.066 0.000 1.127 307 I CB 1.354 39.312 38.000 -0.070 0.000 1.304 307 I HN -0.014 nan 8.210 nan 0.000 0.446 308 S N 5.908 121.574 115.700 -0.057 0.000 2.617 308 S HA 0.135 4.604 4.470 -0.003 0.000 0.269 308 S C 0.749 175.339 174.600 -0.017 0.000 1.292 308 S CA -0.679 57.500 58.200 -0.034 0.000 1.010 308 S CB 1.587 64.763 63.200 -0.038 0.000 0.944 308 S HN 0.714 nan 8.310 nan 0.000 0.536 309 L N 1.792 123.013 121.223 -0.003 0.000 2.083 309 L HA 0.079 4.418 4.340 -0.003 0.000 0.209 309 L C 2.523 179.402 176.870 0.015 0.000 1.083 309 L CA 2.268 57.114 54.840 0.010 0.000 0.752 309 L CB -1.489 40.576 42.059 0.011 0.000 0.899 309 L HN 0.942 nan 8.230 nan 0.000 0.433 310 A N -1.631 121.194 122.820 0.008 0.000 1.933 310 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 310 A C 2.249 179.855 177.584 0.037 0.000 1.175 310 A CA 2.240 54.288 52.037 0.019 0.000 0.628 310 A CB -1.090 17.917 19.000 0.012 0.000 0.814 310 A HN 0.511 nan 8.150 nan 0.000 0.444 311 T N 0.073 114.636 114.554 0.014 0.000 2.812 311 T HA 0.086 4.434 4.350 -0.003 0.000 0.264 311 T C 2.224 176.975 174.700 0.085 0.000 1.042 311 T CA 1.282 63.394 62.100 0.020 0.000 1.140 311 T CB -0.385 68.400 68.868 -0.139 0.000 0.870 311 T HN 0.570 nan 8.240 nan 0.000 0.445 312 A N 1.200 124.045 122.820 0.042 0.000 2.019 312 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 312 A C 2.128 179.767 177.584 0.092 0.000 1.164 312 A CA 1.251 53.332 52.037 0.072 0.000 0.644 312 A CB -0.449 18.578 19.000 0.046 0.000 0.805 312 A HN 0.522 nan 8.150 nan 0.000 0.449 313 Q N -0.983 118.862 119.800 0.075 0.000 2.356 313 Q HA 0.103 4.441 4.340 -0.003 0.000 0.205 313 Q C 0.350 176.392 176.000 0.069 0.000 0.901 313 Q CA -0.157 55.683 55.803 0.061 0.000 0.938 313 Q CB 0.212 28.974 28.738 0.041 0.000 1.081 313 Q HN 0.490 nan 8.270 nan 0.000 0.517 314 K N 1.887 122.349 120.400 0.104 0.000 2.447 314 K HA 0.022 4.341 4.320 -0.003 0.000 0.281 314 K C -0.356 176.279 176.600 0.059 0.000 1.031 314 K CA 0.284 56.628 56.287 0.095 0.000 1.019 314 K CB 0.472 33.067 32.500 0.158 0.000 0.918 314 K HN 0.005 nan 8.250 nan 0.000 0.476 315 R N 1.597 122.113 120.500 0.026 0.000 2.643 315 R HA 0.235 4.573 4.340 -0.003 0.000 0.272 315 R C 0.010 176.297 176.300 -0.022 0.000 0.995 315 R CA -0.660 55.441 56.100 0.001 0.000 1.032 315 R CB 1.667 31.968 30.300 0.003 0.000 1.126 315 R HN 0.750 nan 8.270 nan 0.000 0.505 316 S N -0.547 115.129 115.700 -0.039 0.000 2.730 316 S HA 0.098 4.567 4.470 -0.003 0.000 0.284 316 S C 1.293 175.875 174.600 -0.029 0.000 1.153 316 S CA -0.453 57.718 58.200 -0.049 0.000 0.995 316 S CB 1.486 64.644 63.200 -0.070 0.000 1.058 316 S HN 0.665 nan 8.310 nan 0.000 0.552 317 S N 0.544 116.228 115.700 -0.026 0.000 2.400 317 S HA -0.197 4.271 4.470 -0.003 0.000 0.232 317 S C 1.219 175.810 174.600 -0.016 0.000 1.025 317 S CA 1.279 59.468 58.200 -0.017 0.000 0.993 317 S CB -1.011 62.180 63.200 -0.015 0.000 0.808 317 S HN 0.903 nan 8.310 nan 0.000 0.478 318 D N 0.979 121.368 120.400 -0.019 0.000 2.371 318 D HA 0.161 4.799 4.640 -0.003 0.000 0.234 318 D C 1.431 177.722 176.300 -0.015 0.000 1.049 318 D CA 0.741 54.731 54.000 -0.016 0.000 0.907 318 D CB -0.839 39.950 40.800 -0.019 0.000 0.891 318 D HN 0.653 nan 8.370 nan 0.000 0.531 319 G N 0.744 109.536 108.800 -0.014 0.000 2.199 319 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.254 319 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.254 319 G C 0.402 175.296 174.900 -0.011 0.000 0.982 319 G CA 0.231 45.325 45.100 -0.010 0.000 0.632 319 G HN 0.649 nan 8.290 nan 0.000 0.529 320 R N 0.367 120.857 120.500 -0.017 0.000 2.607 320 R HA 0.728 5.066 4.340 -0.003 0.000 0.261 320 R C 0.434 176.722 176.300 -0.019 0.000 1.051 320 R CA -1.040 55.050 56.100 -0.016 0.000 1.110 320 R CB 0.843 31.131 30.300 -0.021 0.000 1.158 320 R HN 0.224 nan 8.270 nan 0.000 0.543 321 L N 1.958 123.177 121.223 -0.007 0.000 2.540 321 L HA -0.053 4.285 4.340 -0.003 0.000 0.276 321 L C 2.097 178.938 176.870 -0.047 0.000 1.212 321 L CA -0.025 54.818 54.840 0.005 0.000 0.893 321 L CB 0.247 42.330 42.059 0.040 0.000 1.138 321 L HN 0.558 nan 8.230 nan 0.000 0.491 322 L N 3.191 124.362 121.223 -0.087 0.000 2.042 322 L HA -0.147 4.191 4.340 -0.003 0.000 0.210 322 L C 0.703 177.285 176.870 -0.479 0.000 1.076 322 L CA 1.752 56.419 54.840 -0.288 0.000 0.749 322 L CB 0.005 41.855 42.059 -0.348 0.000 0.893 322 L HN 0.454 nan 8.230 nan 0.000 0.432 323 F N 1.054 121.009 119.950 0.010 0.000 2.395 323 F HA 0.145 4.671 4.527 -0.003 0.000 0.347 323 F C 0.922 176.726 175.800 0.007 0.000 1.157 323 F CA -0.701 57.306 58.000 0.012 0.000 1.272 323 F CB -0.020 38.987 39.000 0.011 0.000 1.607 323 F HN 0.174 nan 8.300 nan 0.000 0.571 324 N N 0.702 119.437 118.700 0.058 0.000 2.214 324 N HA 0.153 4.892 4.740 -0.003 0.000 0.214 324 N C 0.118 175.642 175.510 0.023 0.000 1.132 324 N CA -0.108 52.964 53.050 0.036 0.000 0.856 324 N CB 0.350 38.834 38.487 -0.006 0.000 1.020 324 N HN 0.219 nan 8.380 nan 0.000 0.509 325 A N 0.593 123.444 122.820 0.052 0.000 2.798 325 A HA 0.644 4.962 4.320 -0.003 0.000 0.316 325 A C 0.739 178.336 177.584 0.022 0.000 1.506 325 A CA -0.520 51.534 52.037 0.028 0.000 1.162 325 A CB -0.822 18.217 19.000 0.065 0.000 1.138 325 A HN 0.293 nan 8.150 nan 0.000 0.532 326 G N 1.715 110.497 108.800 -0.030 0.000 2.361 326 G HA2 0.295 4.254 3.960 -0.003 0.000 0.260 326 G HA3 0.295 4.254 3.960 -0.003 0.000 0.260 326 G C 0.140 174.972 174.900 -0.112 0.000 1.261 326 G CA -0.388 44.674 45.100 -0.062 0.000 0.897 326 G HN 0.740 nan 8.290 nan 0.000 0.499 327 N N 1.477 120.141 118.700 -0.060 0.000 2.475 327 N HA 0.086 4.825 4.740 -0.003 0.000 0.267 327 N C 1.117 176.536 175.510 -0.152 0.000 1.169 327 N CA -0.374 52.663 53.050 -0.021 0.000 0.947 327 N CB 0.531 39.040 38.487 0.038 0.000 1.061 327 N HN 0.489 nan 8.380 nan 0.000 0.466 328 I N 0.946 121.388 120.570 -0.212 0.000 3.877 328 I HA 0.449 4.618 4.170 -0.003 0.000 0.332 328 I C 0.520 176.595 176.117 -0.069 0.000 1.525 328 I CA -0.624 60.457 61.300 -0.365 0.000 1.146 328 I CB -0.306 37.283 38.000 -0.685 0.000 1.137 328 I HN 0.524 nan 8.210 nan 0.000 0.424 329 A N 1.740 124.565 122.820 0.009 0.000 2.687 329 A HA -0.258 4.060 4.320 -0.003 0.000 0.299 329 A C -0.388 177.039 177.584 -0.261 0.000 1.497 329 A CA 0.873 52.848 52.037 -0.104 0.000 0.751 329 A CB -2.616 16.404 19.000 0.034 0.000 1.048 329 A HN 0.816 nan 8.150 nan 0.000 0.464 330 N N 0.438 118.969 118.700 -0.281 0.000 2.573 330 N HA 0.385 5.124 4.740 -0.003 0.000 0.262 330 N C -1.107 174.462 175.510 0.098 0.000 1.029 330 N CA -0.448 52.570 53.050 -0.054 0.000 0.882 330 N CB 0.844 39.344 38.487 0.023 0.000 1.204 330 N HN 0.553 nan 8.380 nan 0.000 0.519 331 H N 1.032 120.320 119.070 0.364 0.000 2.710 331 H HA 0.398 4.953 4.556 -0.003 0.000 0.361 331 H C -1.079 174.400 175.328 0.251 0.000 1.175 331 H CA -0.527 55.691 56.048 0.283 0.000 1.206 331 H CB 1.790 31.542 29.762 -0.017 0.000 1.750 331 H HN 0.405 nan 8.280 nan 0.000 0.553 332 F N 1.876 121.803 119.950 -0.037 0.000 2.477 332 F HA 0.514 5.039 4.527 -0.003 0.000 0.335 332 F C -1.780 173.875 175.800 -0.243 0.000 1.130 332 F CA -0.673 57.207 58.000 -0.199 0.000 0.948 332 F CB 0.720 39.434 39.000 -0.478 0.000 1.154 332 F HN 0.328 nan 8.300 nan 0.000 0.439 333 F N 3.551 123.270 119.950 -0.385 0.000 2.547 333 F HA 0.383 4.909 4.527 -0.003 0.000 0.316 333 F C 0.171 175.602 175.800 -0.615 0.000 1.121 333 F CA -1.173 56.715 58.000 -0.187 0.000 0.911 333 F CB 2.375 41.456 39.000 0.135 0.000 1.179 333 F HN 0.515 nan 8.300 nan 0.000 0.443 334 T N -0.788 113.567 114.554 -0.332 0.000 2.910 334 T HA 0.214 4.562 4.350 -0.003 0.000 0.293 334 T C 0.995 175.431 174.700 -0.439 0.000 1.015 334 T CA -0.753 60.919 62.100 -0.713 0.000 1.094 334 T CB 1.667 69.989 68.868 -0.910 0.000 0.968 334 T HN 0.383 nan 8.240 nan 0.000 0.521 335 V N 3.416 123.014 119.914 -0.527 0.000 2.380 335 V HA -0.077 4.042 4.120 -0.003 0.000 0.251 335 V C -0.533 175.445 176.094 -0.193 0.000 1.063 335 V CA 1.699 63.835 62.300 -0.273 0.000 1.055 335 V CB -1.429 30.286 31.823 -0.180 0.000 0.657 335 V HN 0.777 nan 8.190 nan 0.000 0.455 336 P HA -0.146 nan 4.420 nan 0.000 0.216 336 P C 1.727 179.042 177.300 0.024 0.000 1.153 336 P CA 1.181 64.248 63.100 -0.055 0.000 0.844 336 P CB -0.136 31.570 31.700 0.010 0.000 0.787 337 F N 0.369 120.243 119.950 -0.127 0.000 2.126 337 F HA -0.172 4.354 4.527 -0.003 0.000 0.299 337 F C 1.913 177.673 175.800 -0.067 0.000 1.096 337 F CA 1.377 59.354 58.000 -0.037 0.000 1.255 337 F CB -1.171 37.830 39.000 0.001 0.000 0.997 337 F HN -0.239 nan 8.300 nan 0.000 0.479 338 L N -0.332 120.759 121.223 -0.220 0.000 2.079 338 L HA -0.243 4.095 4.340 -0.003 0.000 0.210 338 L C 2.827 179.541 176.870 -0.260 0.000 1.081 338 L CA 1.071 55.714 54.840 -0.329 0.000 0.752 338 L CB -0.634 41.313 42.059 -0.187 0.000 0.896 338 L HN 0.049 nan 8.230 nan 0.000 0.433 339 R N 0.459 120.858 120.500 -0.168 0.000 2.115 339 R HA -0.214 4.124 4.340 -0.003 0.000 0.239 339 R C 1.867 178.060 176.300 -0.178 0.000 1.133 339 R CA 2.078 58.097 56.100 -0.136 0.000 0.935 339 R CB -0.895 29.358 30.300 -0.078 0.000 0.853 339 R HN 0.406 nan 8.270 nan 0.000 0.433 340 D N -0.107 120.192 120.400 -0.168 0.000 2.144 340 D HA -0.109 4.530 4.640 -0.003 0.000 0.199 340 D C 2.019 178.103 176.300 -0.360 0.000 0.984 340 D CA 0.819 54.669 54.000 -0.250 0.000 0.834 340 D CB -0.142 40.630 40.800 -0.048 0.000 0.955 340 D HN 0.040 nan 8.370 nan 0.000 0.465 341 V N 0.637 120.344 119.914 -0.346 0.000 2.307 341 V HA -0.195 3.924 4.120 -0.003 0.000 0.245 341 V C 2.670 178.569 176.094 -0.324 0.000 1.045 341 V CA 1.013 63.072 62.300 -0.401 0.000 1.024 341 V CB -0.381 30.992 31.823 -0.751 0.000 0.651 341 V HN 0.051 nan 8.190 nan 0.000 0.449 342 V N 1.644 121.412 119.914 -0.244 0.000 2.343 342 V HA -0.210 3.908 4.120 -0.003 0.000 0.247 342 V C 1.452 177.460 176.094 -0.143 0.000 1.051 342 V CA 2.428 64.647 62.300 -0.136 0.000 1.036 342 V CB -0.952 30.812 31.823 -0.098 0.000 0.654 342 V HN 0.904 nan 8.190 nan 0.000 0.451 343 N N -1.714 116.874 118.700 -0.187 0.000 2.282 343 N HA 0.280 5.018 4.740 -0.003 0.000 0.240 343 N C 0.216 175.582 175.510 -0.242 0.000 1.182 343 N CA 0.080 53.025 53.050 -0.174 0.000 0.874 343 N CB 1.372 39.780 38.487 -0.131 0.000 1.126 343 N HN 0.239 nan 8.380 nan 0.000 0.516 344 V N -1.264 118.432 119.914 -0.364 0.000 3.359 344 V HA 0.103 4.222 4.120 -0.003 0.000 0.204 344 V C 0.737 176.529 176.094 -0.505 0.000 1.410 344 V CA 0.374 62.376 62.300 -0.497 0.000 1.303 344 V CB -0.282 31.075 31.823 -0.777 0.000 1.198 344 V HN 0.143 nan 8.190 nan 0.000 0.531 345 Y N 1.200 121.255 120.300 -0.409 0.000 2.448 345 Y HA -0.016 4.532 4.550 -0.003 0.000 0.289 345 Y C 2.459 178.063 175.900 -0.493 0.000 1.114 345 Y CA 0.918 58.623 58.100 -0.659 0.000 1.235 345 Y CB 0.043 37.771 38.460 -1.219 0.000 1.045 345 Y HN 0.441 nan 8.280 nan 0.000 0.554 346 E N 1.878 121.954 120.200 -0.208 0.000 2.187 346 E HA -0.198 4.150 4.350 -0.003 0.000 0.199 346 E C -1.042 175.536 176.600 -0.036 0.000 1.004 346 E CA 1.647 57.974 56.400 -0.121 0.000 0.813 346 E CB -1.348 28.316 29.700 -0.061 0.000 0.736 346 E HN 0.257 nan 8.360 nan 0.000 0.468 347 P HA -0.076 nan 4.420 nan 0.000 0.223 347 P C 0.756 178.112 177.300 0.092 0.000 1.151 347 P CA 1.323 64.466 63.100 0.071 0.000 0.787 347 P CB -0.005 31.730 31.700 0.058 0.000 0.788 348 Q N -1.209 118.624 119.800 0.056 0.000 2.451 348 Q HA 0.082 4.421 4.340 -0.003 0.000 0.206 348 Q C 0.354 176.425 176.000 0.118 0.000 0.947 348 Q CA 0.010 55.887 55.803 0.123 0.000 0.937 348 Q CB -0.146 28.711 28.738 0.197 0.000 1.025 348 Q HN 0.319 nan 8.270 nan 0.000 0.511 349 L N 2.065 123.318 121.223 0.050 0.000 2.416 349 L HA 0.042 4.380 4.340 -0.003 0.000 0.272 349 L C 0.449 177.226 176.870 -0.154 0.000 1.161 349 L CA -0.007 54.823 54.840 -0.018 0.000 0.845 349 L CB 0.377 42.400 42.059 -0.060 0.000 1.119 349 L HN 0.126 nan 8.230 nan 0.000 0.464 350 Q N 1.498 121.195 119.800 -0.171 0.000 2.204 350 Q HA 0.383 4.722 4.340 -0.003 0.000 0.254 350 Q C -0.861 174.904 176.000 -0.392 0.000 0.981 350 Q CA -0.727 54.920 55.803 -0.259 0.000 0.897 350 Q CB 1.674 30.293 28.738 -0.200 0.000 1.273 350 Q HN 0.444 nan 8.270 nan 0.000 0.464 351 H N 0.112 118.993 119.070 -0.314 0.000 2.467 351 H HA 0.298 4.852 4.556 -0.003 0.000 0.331 351 H C -0.327 174.777 175.328 -0.374 0.000 1.120 351 H CA -0.238 55.623 56.048 -0.312 0.000 1.270 351 H CB 0.827 30.396 29.762 -0.321 0.000 1.466 351 H HN 0.307 nan 8.280 nan 0.000 0.504 352 H N 1.535 120.381 119.070 -0.374 0.000 2.467 352 H HA 0.344 4.899 4.556 -0.003 0.000 0.331 352 H C -0.428 174.773 175.328 -0.211 0.000 1.120 352 H CA -0.636 55.171 56.048 -0.401 0.000 1.270 352 H CB 1.602 30.831 29.762 -0.889 0.000 1.466 352 H HN 0.237 nan 8.280 nan 0.000 0.504 353 V N 1.165 121.057 119.914 -0.037 0.000 2.815 353 V HA 0.650 4.769 4.120 -0.003 0.000 0.314 353 V C -0.155 175.984 176.094 0.075 0.000 1.064 353 V CA -0.815 61.507 62.300 0.037 0.000 0.952 353 V CB 1.734 33.608 31.823 0.085 0.000 1.020 353 V HN 0.922 nan 8.190 nan 0.000 0.439 354 A N 2.679 125.571 122.820 0.119 0.000 2.427 354 A HA 0.707 5.026 4.320 -0.003 0.000 0.298 354 A C -0.872 176.825 177.584 0.189 0.000 1.036 354 A CA -0.616 51.499 52.037 0.131 0.000 0.701 354 A CB 1.495 20.562 19.000 0.112 0.000 1.250 354 A HN 0.767 nan 8.150 nan 0.000 0.412 355 Q N 1.427 121.366 119.800 0.232 0.000 2.314 355 Q HA 0.454 4.792 4.340 -0.003 0.000 0.258 355 Q C -0.421 175.697 176.000 0.196 0.000 0.954 355 Q CA 0.201 56.193 55.803 0.315 0.000 0.890 355 Q CB 0.884 29.860 28.738 0.396 0.000 1.210 355 Q HN 0.522 nan 8.270 nan 0.000 0.410 356 K N 1.921 122.404 120.400 0.140 0.000 2.480 356 K HA 0.429 4.747 4.320 -0.003 0.000 0.258 356 K C -1.197 175.435 176.600 0.053 0.000 0.990 356 K CA -0.854 55.486 56.287 0.087 0.000 0.857 356 K CB 1.689 34.227 32.500 0.064 0.000 1.384 356 K HN 0.387 nan 8.250 nan 0.000 0.446 357 K N 1.769 122.205 120.400 0.060 0.000 2.268 357 K HA 0.439 4.758 4.320 -0.003 0.000 0.276 357 K C -0.301 176.331 176.600 0.052 0.000 1.080 357 K CA -0.254 56.068 56.287 0.058 0.000 0.910 357 K CB 0.370 32.908 32.500 0.065 0.000 1.163 357 K HN 0.374 nan 8.250 nan 0.000 0.465 358 I N 5.426 126.029 120.570 0.056 0.000 2.354 358 I HA 0.226 4.394 4.170 -0.003 0.000 0.286 358 I C -2.265 173.936 176.117 0.140 0.000 1.007 358 I CA -2.629 58.713 61.300 0.071 0.000 1.167 358 I CB 1.405 39.425 38.000 0.032 0.000 1.320 358 I HN 0.241 nan 8.210 nan 0.000 0.458 359 P HA 0.038 nan 4.420 nan 0.000 0.264 359 P C -1.367 176.007 177.300 0.122 0.000 1.193 359 P CA 0.420 63.547 63.100 0.045 0.000 0.763 359 P CB 0.184 31.886 31.700 0.004 0.000 0.810 360 Y N 0.419 120.715 120.300 -0.007 0.000 2.669 360 Y HA 0.736 5.285 4.550 -0.003 0.000 0.335 360 Y C -1.407 174.493 175.900 -0.000 0.000 1.116 360 Y CA -1.600 56.500 58.100 -0.001 0.000 1.081 360 Y CB 0.663 39.123 38.460 -0.001 0.000 1.297 360 Y HN -0.009 nan 8.280 nan 0.000 0.484 361 V N 3.147 123.196 119.914 0.226 0.000 2.398 361 V HA 0.260 4.379 4.120 -0.003 0.000 0.286 361 V C -0.523 175.777 176.094 0.343 0.000 1.026 361 V CA -0.615 61.747 62.300 0.104 0.000 0.868 361 V CB 0.982 32.797 31.823 -0.012 0.000 0.982 361 V HN 0.896 nan 8.190 nan 0.000 0.443 362 D N 2.559 123.108 120.400 0.249 0.000 2.414 362 D HA 0.070 4.708 4.640 -0.003 0.000 0.251 362 D C 1.501 178.011 176.300 0.350 0.000 1.252 362 D CA 0.262 54.470 54.000 0.345 0.000 0.999 362 D CB 0.461 41.413 40.800 0.254 0.000 1.093 362 D HN 0.581 nan 8.370 nan 0.000 0.515 363 T N -2.861 111.846 114.554 0.256 0.000 2.849 363 T HA -0.248 4.100 4.350 -0.003 0.000 0.270 363 T C 1.274 176.121 174.700 0.245 0.000 1.066 363 T CA 1.301 63.521 62.100 0.201 0.000 1.130 363 T CB -0.466 68.446 68.868 0.074 0.000 0.864 363 T HN 0.523 nan 8.240 nan 0.000 0.481 364 Q N 0.602 120.545 119.800 0.238 0.000 2.246 364 Q HA 0.383 4.722 4.340 -0.003 0.000 0.202 364 Q C 1.461 177.619 176.000 0.263 0.000 0.883 364 Q CA 0.182 56.118 55.803 0.221 0.000 0.952 364 Q CB 0.432 29.241 28.738 0.119 0.000 1.078 364 Q HN 0.784 nan 8.270 nan 0.000 0.493 365 G N 1.484 110.477 108.800 0.322 0.000 2.176 365 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.253 365 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.253 365 G C 0.091 174.958 174.900 -0.054 0.000 0.979 365 G CA 0.099 45.207 45.100 0.014 0.000 0.641 365 G HN 0.358 nan 8.290 nan 0.000 0.530 366 Q N 0.729 120.531 119.800 0.002 0.000 2.295 366 Q HA 0.618 4.957 4.340 -0.003 0.000 0.259 366 Q C 0.730 176.666 176.000 -0.106 0.000 0.976 366 Q CA -0.453 55.322 55.803 -0.046 0.000 0.923 366 Q CB 0.384 29.106 28.738 -0.027 0.000 1.185 366 Q HN 0.397 nan 8.270 nan 0.000 0.410 367 L N 5.159 126.306 121.223 -0.127 0.000 2.361 367 L HA 0.255 4.593 4.340 -0.003 0.000 0.278 367 L C -0.410 176.319 176.870 -0.234 0.000 1.113 367 L CA -0.344 54.394 54.840 -0.171 0.000 0.849 367 L CB 0.117 42.103 42.059 -0.121 0.000 1.155 367 L HN 0.613 nan 8.230 nan 0.000 0.452 368 I N 3.786 124.100 120.570 -0.426 0.000 2.530 368 I HA 0.301 4.470 4.170 -0.003 0.000 0.297 368 I C -0.113 175.781 176.117 -0.372 0.000 1.011 368 I CA -0.426 60.588 61.300 -0.476 0.000 1.107 368 I CB 1.900 39.414 38.000 -0.810 0.000 1.285 368 I HN 0.392 nan 8.210 nan 0.000 0.436 369 K N 6.457 126.744 120.400 -0.187 0.000 2.473 369 K HA 0.408 4.726 4.320 -0.003 0.000 0.246 369 K C -2.340 174.243 176.600 -0.028 0.000 1.011 369 K CA -1.422 54.816 56.287 -0.081 0.000 0.984 369 K CB 0.731 33.202 32.500 -0.049 0.000 1.250 369 K HN 0.380 nan 8.250 nan 0.000 0.454 370 P HA -0.011 nan 4.420 nan 0.000 0.268 370 P C -0.498 176.839 177.300 0.061 0.000 1.208 370 P CA -0.024 63.124 63.100 0.080 0.000 0.777 370 P CB 0.898 32.691 31.700 0.155 0.000 0.875 371 D N -0.112 120.325 120.400 0.062 0.000 2.369 371 D HA 0.048 4.686 4.640 -0.003 0.000 0.211 371 D C 0.055 176.396 176.300 0.068 0.000 1.077 371 D CA 0.375 54.407 54.000 0.054 0.000 0.842 371 D CB 0.206 41.031 40.800 0.042 0.000 0.947 371 D HN 0.259 nan 8.370 nan 0.000 0.509 372 K N 0.728 121.180 120.400 0.087 0.000 2.375 372 K HA 0.446 4.764 4.320 -0.003 0.000 0.249 372 K C -2.996 173.683 176.600 0.133 0.000 0.942 372 K CA -2.078 54.274 56.287 0.109 0.000 0.806 372 K CB 1.937 34.505 32.500 0.113 0.000 1.227 372 K HN -0.185 nan 8.250 nan 0.000 0.430 373 P HA -0.013 nan 4.420 nan 0.000 0.265 373 P C 0.012 177.419 177.300 0.178 0.000 1.193 373 P CA 0.193 63.404 63.100 0.186 0.000 0.765 373 P CB 0.375 32.251 31.700 0.294 0.000 0.823 374 N N 1.419 120.052 118.700 -0.112 0.000 2.159 374 N HA 0.214 4.953 4.740 -0.003 0.000 0.217 374 N C 0.392 175.308 175.510 -0.990 0.000 1.223 374 N CA -0.129 52.697 53.050 -0.374 0.000 0.896 374 N CB 0.845 39.240 38.487 -0.153 0.000 1.064 374 N HN 0.457 nan 8.380 nan 0.000 0.518 375 G N 0.492 108.685 108.800 -1.012 0.000 2.554 375 G HA2 0.555 4.513 3.960 -0.003 0.000 0.306 375 G HA3 0.555 4.513 3.960 -0.003 0.000 0.306 375 G C -1.641 173.063 174.900 -0.326 0.000 1.320 375 G CA -0.812 43.764 45.100 -0.872 0.000 0.800 375 G HN 0.243 nan 8.290 nan 0.000 0.481 376 I N -2.416 118.116 120.570 -0.062 0.000 2.957 376 I HA 0.890 5.058 4.170 -0.003 0.000 0.310 376 I C -0.675 175.489 176.117 0.079 0.000 1.063 376 I CA -1.253 60.112 61.300 0.108 0.000 1.033 376 I CB 2.573 40.696 38.000 0.204 0.000 1.230 376 I HN 0.561 nan 8.210 nan 0.000 0.447 377 K N 4.151 124.603 120.400 0.087 0.000 2.345 377 K HA 0.647 4.965 4.320 -0.003 0.000 0.255 377 K C -1.532 175.098 176.600 0.050 0.000 0.934 377 K CA -0.669 55.656 56.287 0.063 0.000 0.801 377 K CB 1.851 34.391 32.500 0.067 0.000 1.137 377 K HN 0.788 nan 8.250 nan 0.000 0.424 378 M N 2.789 122.398 119.600 0.015 0.000 2.404 378 M HA 0.355 4.833 4.480 -0.003 0.000 0.338 378 M C -0.886 175.440 176.300 0.044 0.000 1.150 378 M CA -0.398 54.888 55.300 -0.022 0.000 1.016 378 M CB 2.013 34.482 32.600 -0.219 0.000 1.672 378 M HN 0.593 nan 8.290 nan 0.000 0.448 379 E N 1.625 121.857 120.200 0.053 0.000 2.343 379 E HA 0.404 4.752 4.350 -0.003 0.000 0.278 379 E C -1.522 174.987 176.600 -0.151 0.000 0.910 379 E CA -0.864 55.541 56.400 0.008 0.000 0.757 379 E CB 3.059 32.763 29.700 0.007 0.000 1.218 379 E HN 0.473 nan 8.360 nan 0.000 0.435 380 K N 1.422 121.741 120.400 -0.134 0.000 2.118 380 K HA 0.498 4.816 4.320 -0.003 0.000 0.254 380 K C -1.072 175.477 176.600 -0.086 0.000 0.961 380 K CA -0.622 55.526 56.287 -0.231 0.000 0.876 380 K CB 0.875 33.241 32.500 -0.224 0.000 1.077 380 K HN 0.202 nan 8.250 nan 0.000 0.440 381 F N 1.388 121.148 119.950 -0.316 0.000 2.458 381 F HA 0.172 4.698 4.527 -0.003 0.000 0.336 381 F C 1.244 176.731 175.800 -0.522 0.000 1.114 381 F CA -1.378 56.255 58.000 -0.611 0.000 0.987 381 F CB 1.221 39.519 39.000 -1.170 0.000 1.130 381 F HN 0.255 nan 8.300 nan 0.000 0.458 382 V N 5.026 124.799 119.914 -0.235 0.000 2.324 382 V HA -0.321 3.797 4.120 -0.003 0.000 0.250 382 V C 2.053 178.170 176.094 0.039 0.000 1.060 382 V CA 2.365 64.685 62.300 0.033 0.000 1.042 382 V CB -0.654 31.250 31.823 0.135 0.000 0.650 382 V HN 0.671 nan 8.190 nan 0.000 0.450 383 F N -0.011 119.892 119.950 -0.078 0.000 2.699 383 F HA 0.125 4.650 4.527 -0.003 0.000 0.298 383 F C 1.522 176.930 175.800 -0.653 0.000 1.154 383 F CA 0.471 58.003 58.000 -0.781 0.000 1.457 383 F CB -1.355 37.056 39.000 -0.982 0.000 1.106 383 F HN 0.183 nan 8.300 nan 0.000 0.585 384 D N 1.674 122.042 120.400 -0.053 0.000 2.390 384 D HA -0.042 4.596 4.640 -0.003 0.000 0.235 384 D C 1.957 178.252 176.300 -0.008 0.000 1.040 384 D CA 0.949 54.972 54.000 0.038 0.000 0.923 384 D CB -0.331 40.517 40.800 0.080 0.000 0.886 384 D HN 0.665 nan 8.370 nan 0.000 0.532 385 I N -4.386 116.201 120.570 0.027 0.000 3.956 385 I HA 0.080 4.249 4.170 -0.003 0.000 0.333 385 I C 1.255 177.622 176.117 0.416 0.000 1.302 385 I CA -0.198 61.210 61.300 0.179 0.000 1.122 385 I CB -0.046 37.903 38.000 -0.085 0.000 1.013 385 I HN -0.309 nan 8.210 nan 0.000 0.405 386 F N 3.260 123.312 119.950 0.169 0.000 2.154 386 F HA -0.232 4.293 4.527 -0.003 0.000 0.301 386 F C 2.790 178.521 175.800 -0.115 0.000 1.087 386 F CA 1.692 59.747 58.000 0.091 0.000 1.274 386 F CB -1.158 37.754 39.000 -0.146 0.000 1.009 386 F HN 0.441 nan 8.300 nan 0.000 0.485 387 Q N -0.788 118.949 119.800 -0.105 0.000 2.364 387 Q HA -0.178 4.161 4.340 -0.003 0.000 0.209 387 Q C 1.446 177.177 176.000 -0.449 0.000 0.977 387 Q CA 1.587 57.170 55.803 -0.367 0.000 0.885 387 Q CB -0.884 27.507 28.738 -0.579 0.000 0.941 387 Q HN 0.405 nan 8.270 nan 0.000 0.464 388 F N 1.034 120.993 119.950 0.015 0.000 2.749 388 F HA 0.390 4.915 4.527 -0.003 0.000 0.300 388 F C 1.177 177.003 175.800 0.043 0.000 1.103 388 F CA -0.458 57.452 58.000 -0.150 0.000 1.342 388 F CB 0.307 38.992 39.000 -0.525 0.000 1.098 388 F HN 0.055 nan 8.300 nan 0.000 0.586 389 A N 0.945 123.838 122.820 0.122 0.000 2.498 389 A HA 0.105 4.423 4.320 -0.003 0.000 0.239 389 A C 1.440 178.969 177.584 -0.092 0.000 1.068 389 A CA -0.292 51.573 52.037 -0.286 0.000 0.766 389 A CB 0.496 19.324 19.000 -0.286 0.000 1.003 389 A HN 0.105 nan 8.150 nan 0.000 0.497 390 K N 0.576 120.904 120.400 -0.121 0.000 2.103 390 K HA 0.001 4.319 4.320 -0.003 0.000 0.204 390 K C 0.480 177.077 176.600 -0.005 0.000 1.052 390 K CA 1.328 57.611 56.287 -0.007 0.000 0.945 390 K CB -0.020 32.494 32.500 0.023 0.000 0.722 390 K HN 0.682 nan 8.250 nan 0.000 0.443 391 K N 0.090 120.462 120.400 -0.047 0.000 2.656 391 K HA 0.143 4.461 4.320 -0.003 0.000 0.253 391 K C -1.886 174.688 176.600 -0.044 0.000 1.002 391 K CA -0.396 55.875 56.287 -0.026 0.000 0.880 391 K CB 0.776 33.245 32.500 -0.052 0.000 1.232 391 K HN -0.171 nan 8.250 nan 0.000 0.456 392 F N 4.679 124.506 119.950 -0.205 0.000 2.420 392 F HA 0.551 5.076 4.527 -0.003 0.000 0.342 392 F C -1.108 174.459 175.800 -0.389 0.000 1.113 392 F CA -0.438 57.365 58.000 -0.328 0.000 1.059 392 F CB 1.242 40.002 39.000 -0.400 0.000 1.128 392 F HN 0.157 nan 8.300 nan 0.000 0.475 393 V N 6.243 125.536 119.914 -1.035 0.000 2.914 393 V HA 0.646 4.764 4.120 -0.003 0.000 0.314 393 V C -1.161 174.424 176.094 -0.848 0.000 1.084 393 V CA -0.749 61.111 62.300 -0.733 0.000 0.963 393 V CB 2.388 33.901 31.823 -0.516 0.000 1.025 393 V HN 0.596 nan 8.190 nan 0.000 0.432 394 V N 4.116 123.831 119.914 -0.332 0.000 2.588 394 V HA 0.457 4.575 4.120 -0.003 0.000 0.304 394 V C -1.487 174.600 176.094 -0.012 0.000 1.042 394 V CA -0.761 61.426 62.300 -0.188 0.000 0.877 394 V CB 1.770 33.524 31.823 -0.114 0.000 0.996 394 V HN 0.758 nan 8.190 nan 0.000 0.425 395 Y N 3.449 123.604 120.300 -0.242 0.000 2.363 395 Y HA 0.472 5.021 4.550 -0.003 0.000 0.325 395 Y C 0.043 175.730 175.900 -0.356 0.000 0.984 395 Y CA -0.711 57.093 58.100 -0.494 0.000 1.248 395 Y CB 1.348 39.479 38.460 -0.547 0.000 1.116 395 Y HN 0.773 nan 8.280 nan 0.000 0.470 396 E N 4.768 124.624 120.200 -0.572 0.000 2.289 396 E HA 0.550 4.899 4.350 -0.003 0.000 0.278 396 E C -1.620 174.628 176.600 -0.587 0.000 1.032 396 E CA -0.349 55.783 56.400 -0.447 0.000 0.854 396 E CB 1.208 30.738 29.700 -0.283 0.000 1.046 396 E HN 0.541 nan 8.360 nan 0.000 0.409 397 V N 4.908 124.583 119.914 -0.398 0.000 3.130 397 V HA 0.371 4.489 4.120 -0.003 0.000 0.310 397 V C -0.773 175.219 176.094 -0.171 0.000 1.158 397 V CA -0.870 61.237 62.300 -0.320 0.000 1.029 397 V CB 2.109 33.755 31.823 -0.294 0.000 1.057 397 V HN 0.657 nan 8.190 nan 0.000 0.436 398 L N 3.762 124.925 121.223 -0.100 0.000 2.349 398 L HA 0.474 4.812 4.340 -0.003 0.000 0.275 398 L C 1.646 178.515 176.870 -0.001 0.000 1.115 398 L CA 0.033 54.846 54.840 -0.045 0.000 0.820 398 L CB 0.481 42.529 42.059 -0.019 0.000 1.135 398 L HN 0.729 nan 8.230 nan 0.000 0.445 399 R N 2.157 122.672 120.500 0.025 0.000 2.094 399 R HA -0.196 4.143 4.340 -0.003 0.000 0.239 399 R C 2.007 178.349 176.300 0.070 0.000 1.137 399 R CA 2.157 58.317 56.100 0.100 0.000 0.943 399 R CB -0.095 30.267 30.300 0.103 0.000 0.850 399 R HN 0.849 nan 8.270 nan 0.000 0.433 400 E N 0.038 120.253 120.200 0.025 0.000 2.267 400 E HA -0.215 4.134 4.350 -0.003 0.000 0.197 400 E C 0.643 177.238 176.600 -0.009 0.000 0.998 400 E CA 1.484 57.880 56.400 -0.006 0.000 0.830 400 E CB -0.157 29.537 29.700 -0.010 0.000 0.751 400 E HN 0.480 nan 8.360 nan 0.000 0.491 401 D N 0.964 121.380 120.400 0.027 0.000 2.301 401 D HA 0.007 4.645 4.640 -0.003 0.000 0.206 401 D C 1.073 177.402 176.300 0.048 0.000 0.979 401 D CA 0.667 54.701 54.000 0.056 0.000 0.874 401 D CB 0.282 41.141 40.800 0.098 0.000 0.968 401 D HN 0.458 nan 8.370 nan 0.000 0.510 402 E N -1.030 119.203 120.200 0.056 0.000 2.676 402 E HA 0.092 4.441 4.350 -0.003 0.000 0.225 402 E C -0.444 176.256 176.600 0.168 0.000 0.944 402 E CA -0.289 56.155 56.400 0.074 0.000 1.156 402 E CB 1.329 31.057 29.700 0.047 0.000 1.117 402 E HN -0.010 nan 8.360 nan 0.000 0.523 403 F N 1.865 121.779 119.950 -0.060 0.000 2.745 403 F HA 0.401 4.928 4.527 -0.001 0.000 0.343 403 F C -1.163 174.596 175.800 -0.069 0.000 1.196 403 F CA -0.964 57.000 58.000 -0.060 0.000 1.021 403 F CB 2.028 40.994 39.000 -0.056 0.000 1.297 403 F HN -0.233 nan 8.300 nan 0.000 0.486 404 S N 8.296 123.686 115.700 -0.517 0.000 2.381 404 S HA 0.415 4.883 4.470 -0.003 0.000 0.193 404 S C -3.014 171.260 174.600 -0.544 0.000 1.287 404 S CA -1.107 56.775 58.200 -0.530 0.000 1.199 404 S CB 0.593 63.623 63.200 -0.283 0.000 1.214 404 S HN 0.413 nan 8.310 nan 0.000 0.444 405 P HA 0.165 nan 4.420 nan 0.000 0.268 405 P C -0.714 176.401 177.300 -0.309 0.000 1.205 405 P CA -0.443 62.375 63.100 -0.471 0.000 0.771 405 P CB 0.789 32.202 31.700 -0.479 0.000 0.858 406 L N 3.535 124.606 121.223 -0.252 0.000 2.297 406 L HA 0.264 4.602 4.340 -0.003 0.000 0.277 406 L C 0.481 177.205 176.870 -0.242 0.000 1.040 406 L CA -0.569 54.122 54.840 -0.248 0.000 0.867 406 L CB 0.440 42.328 42.059 -0.286 0.000 1.244 406 L HN 0.250 nan 8.230 nan 0.000 0.433 407 K N 2.205 122.490 120.400 -0.192 0.000 2.177 407 K HA 0.382 4.701 4.320 -0.003 0.000 0.238 407 K C -0.354 176.164 176.600 -0.138 0.000 1.015 407 K CA -0.956 55.237 56.287 -0.157 0.000 0.922 407 K CB 0.604 33.030 32.500 -0.122 0.000 1.127 407 K HN 0.396 nan 8.250 nan 0.000 0.469 408 N N 0.559 119.197 118.700 -0.104 0.000 2.441 408 N HA -0.011 4.727 4.740 -0.003 0.000 0.251 408 N C 1.029 176.512 175.510 -0.045 0.000 1.242 408 N CA 0.299 53.308 53.050 -0.069 0.000 0.898 408 N CB 0.540 39.000 38.487 -0.045 0.000 1.100 408 N HN 0.613 nan 8.380 nan 0.000 0.443 409 A N 1.777 124.583 122.820 -0.024 0.000 1.940 409 A HA -0.245 4.073 4.320 -0.003 0.000 0.221 409 A C 1.517 179.089 177.584 -0.020 0.000 1.190 409 A CA 2.477 54.503 52.037 -0.019 0.000 0.647 409 A CB -1.383 17.613 19.000 -0.007 0.000 0.821 409 A HN 0.819 nan 8.150 nan 0.000 0.457 410 D N -1.239 119.153 120.400 -0.013 0.000 2.413 410 D HA 0.427 5.066 4.640 -0.003 0.000 0.237 410 D C 0.886 177.181 176.300 -0.009 0.000 1.171 410 D CA 0.871 54.867 54.000 -0.007 0.000 0.839 410 D CB -0.421 40.381 40.800 0.004 0.000 0.950 410 D HN 0.465 nan 8.370 nan 0.000 0.499 411 S N -1.830 113.855 115.700 -0.024 0.000 2.998 411 S HA 0.089 4.558 4.470 -0.003 0.000 0.256 411 S C 1.303 175.869 174.600 -0.057 0.000 0.970 411 S CA 0.152 58.331 58.200 -0.033 0.000 1.238 411 S CB 0.057 63.238 63.200 -0.032 0.000 1.170 411 S HN 0.490 nan 8.310 nan 0.000 0.663 412 Q N 1.233 121.001 119.800 -0.055 0.000 2.159 412 Q HA 0.323 4.662 4.340 -0.003 0.000 0.194 412 Q C -0.214 175.748 176.000 -0.063 0.000 0.968 412 Q CA 0.438 56.200 55.803 -0.069 0.000 0.837 412 Q CB -0.131 28.567 28.738 -0.066 0.000 0.920 412 Q HN 0.642 nan 8.270 nan 0.000 0.485 413 N N -0.074 118.598 118.700 -0.048 0.000 2.688 413 N HA -0.247 4.492 4.740 -0.003 0.000 0.258 413 N C 0.259 175.739 175.510 -0.049 0.000 1.016 413 N CA 0.107 53.132 53.050 -0.042 0.000 0.747 413 N CB -1.100 37.366 38.487 -0.035 0.000 0.895 413 N HN 0.612 nan 8.380 nan 0.000 0.543 414 G N -0.940 107.827 108.800 -0.055 0.000 2.268 414 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.240 414 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.240 414 G C 0.164 175.014 174.900 -0.082 0.000 1.010 414 G CA 0.968 46.030 45.100 -0.063 0.000 0.618 414 G HN 0.812 nan 8.290 nan 0.000 0.516 415 K N -1.106 119.241 120.400 -0.088 0.000 2.137 415 K HA 0.652 4.970 4.320 -0.003 0.000 0.251 415 K C -0.195 176.333 176.600 -0.121 0.000 1.048 415 K CA -0.153 56.069 56.287 -0.109 0.000 0.873 415 K CB 0.549 32.987 32.500 -0.102 0.000 1.442 415 K HN -0.115 nan 8.250 nan 0.000 0.467 416 D N 0.621 120.932 120.400 -0.148 0.000 2.792 416 D HA -0.192 4.447 4.640 -0.003 0.000 0.231 416 D C -0.846 175.361 176.300 -0.154 0.000 1.160 416 D CA 1.600 55.496 54.000 -0.174 0.000 0.697 416 D CB -1.426 39.273 40.800 -0.168 0.000 1.070 416 D HN 0.705 nan 8.370 nan 0.000 0.426 417 N N -2.620 115.997 118.700 -0.138 0.000 2.815 417 N HA 0.563 5.301 4.740 -0.003 0.000 0.315 417 N C -2.294 173.154 175.510 -0.102 0.000 1.320 417 N CA -1.667 51.318 53.050 -0.108 0.000 0.846 417 N CB 0.413 38.846 38.487 -0.090 0.000 1.344 417 N HN -0.308 nan 8.380 nan 0.000 0.593 418 P HA -0.146 nan 4.420 nan 0.000 0.216 418 P C 1.238 178.498 177.300 -0.066 0.000 1.150 418 P CA 1.966 65.050 63.100 -0.027 0.000 0.837 418 P CB -0.010 31.713 31.700 0.038 0.000 0.786 419 T N -2.162 112.331 114.554 -0.102 0.000 2.857 419 T HA -0.117 4.232 4.350 -0.003 0.000 0.266 419 T C 1.845 176.390 174.700 -0.259 0.000 1.048 419 T CA 2.170 64.170 62.100 -0.166 0.000 1.139 419 T CB -1.379 67.372 68.868 -0.195 0.000 0.874 419 T HN 0.174 nan 8.240 nan 0.000 0.455 420 T N -0.424 113.991 114.554 -0.232 0.000 2.904 420 T HA 0.257 4.605 4.350 -0.003 0.000 0.267 420 T C 2.268 176.880 174.700 -0.147 0.000 1.059 420 T CA 1.077 63.046 62.100 -0.218 0.000 1.137 420 T CB -0.771 67.986 68.868 -0.185 0.000 0.879 420 T HN 0.448 nan 8.240 nan 0.000 0.467 421 A N 2.039 124.773 122.820 -0.142 0.000 1.898 421 A HA 0.029 4.348 4.320 -0.003 0.000 0.216 421 A C 2.530 180.053 177.584 -0.101 0.000 1.181 421 A CA 1.542 53.497 52.037 -0.137 0.000 0.620 421 A CB -0.795 18.122 19.000 -0.138 0.000 0.819 421 A HN 0.539 nan 8.150 nan 0.000 0.442 422 R N -1.340 119.126 120.500 -0.057 0.000 2.083 422 R HA -0.225 4.113 4.340 -0.003 0.000 0.237 422 R C 2.055 178.364 176.300 0.016 0.000 1.137 422 R CA 2.021 58.112 56.100 -0.015 0.000 0.951 422 R CB -0.454 29.871 30.300 0.042 0.000 0.851 422 R HN 0.597 nan 8.270 nan 0.000 0.434 423 H N -0.163 118.822 119.070 -0.141 0.000 2.421 423 H HA 0.006 4.560 4.556 -0.003 0.000 0.298 423 H C 1.822 177.040 175.328 -0.184 0.000 1.087 423 H CA 1.509 57.465 56.048 -0.153 0.000 1.330 423 H CB -0.242 29.442 29.762 -0.130 0.000 1.388 423 H HN 0.426 nan 8.280 nan 0.000 0.526 424 A N 0.120 122.901 122.820 -0.064 0.000 1.898 424 A HA -0.091 4.228 4.320 -0.003 0.000 0.216 424 A C 2.296 179.727 177.584 -0.255 0.000 1.181 424 A CA 1.264 53.212 52.037 -0.148 0.000 0.620 424 A CB -0.638 18.268 19.000 -0.156 0.000 0.819 424 A HN 0.329 nan 8.150 nan 0.000 0.442 425 L N -0.242 120.801 121.223 -0.299 0.000 2.109 425 L HA -0.085 4.253 4.340 -0.003 0.000 0.207 425 L C 2.523 179.001 176.870 -0.654 0.000 1.086 425 L CA 1.776 56.299 54.840 -0.528 0.000 0.760 425 L CB -0.472 41.312 42.059 -0.458 0.000 0.910 425 L HN 0.413 nan 8.230 nan 0.000 0.437 426 M N -2.046 117.321 119.600 -0.387 0.000 2.099 426 M HA -0.150 4.328 4.480 -0.003 0.000 0.262 426 M C 2.491 178.630 176.300 -0.269 0.000 1.067 426 M CA 1.742 56.858 55.300 -0.306 0.000 1.124 426 M CB -1.284 31.166 32.600 -0.250 0.000 1.353 426 M HN 0.366 nan 8.290 nan 0.000 0.410 427 S N 1.236 116.782 115.700 -0.257 0.000 2.370 427 S HA -0.151 4.317 4.470 -0.003 0.000 0.226 427 S C 1.896 176.401 174.600 -0.159 0.000 1.033 427 S CA 1.206 59.301 58.200 -0.176 0.000 1.011 427 S CB -0.262 62.847 63.200 -0.152 0.000 0.852 427 S HN 0.359 nan 8.310 nan 0.000 0.457 428 L N 1.593 122.624 121.223 -0.320 0.000 1.994 428 L HA -0.047 4.291 4.340 -0.003 0.000 0.208 428 L C 2.162 178.670 176.870 -0.602 0.000 1.071 428 L CA 2.277 56.844 54.840 -0.456 0.000 0.745 428 L CB -1.140 40.559 42.059 -0.599 0.000 0.892 428 L HN 0.501 nan 8.230 nan 0.000 0.431 429 H N -2.585 116.063 119.070 -0.703 0.000 2.387 429 H HA -0.219 4.335 4.556 -0.002 0.000 0.299 429 H C 2.162 177.419 175.328 -0.119 0.000 1.090 429 H CA 1.088 56.813 56.048 -0.539 0.000 1.332 429 H CB -0.080 29.463 29.762 -0.365 0.000 1.386 429 H HN 0.582 nan 8.280 nan 0.000 0.516 430 H N 0.557 119.592 119.070 -0.060 0.000 2.289 430 H HA -0.168 4.388 4.556 -0.001 0.000 0.296 430 H C 2.246 177.620 175.328 0.076 0.000 1.091 430 H CA 2.171 58.202 56.048 -0.029 0.000 1.274 430 H CB -0.647 28.980 29.762 -0.225 0.000 1.364 430 H HN 0.295 nan 8.280 nan 0.000 0.490 431 C N -0.390 118.865 119.300 -0.075 0.000 2.429 431 C HA -0.151 4.307 4.460 -0.003 0.000 0.277 431 C C 2.468 177.528 174.990 0.117 0.000 1.262 431 C CA 0.637 59.621 59.018 -0.057 0.000 1.733 431 C CB -1.433 26.326 27.740 0.031 0.000 2.010 431 C HN 0.728 nan 8.230 nan 0.000 0.483 432 W N 0.611 121.909 121.300 -0.003 0.000 2.342 432 W HA -0.082 4.577 4.660 -0.001 0.000 0.297 432 W C 2.367 178.857 176.519 -0.047 0.000 1.213 432 W CA 0.780 58.117 57.345 -0.015 0.000 1.251 432 W CB -1.535 27.919 29.460 -0.010 0.000 1.136 432 W HN 0.149 nan 8.180 nan 0.000 0.526 433 V N 0.383 120.414 119.914 0.195 0.000 2.307 433 V HA -0.282 3.837 4.120 -0.003 0.000 0.245 433 V C 2.356 178.440 176.094 -0.016 0.000 1.045 433 V CA 1.534 63.875 62.300 0.067 0.000 1.024 433 V CB -0.996 30.876 31.823 0.082 0.000 0.651 433 V HN 0.052 nan 8.190 nan 0.000 0.449 434 L N 0.253 121.440 121.223 -0.060 0.000 2.083 434 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 434 L C 2.323 179.145 176.870 -0.079 0.000 1.083 434 L CA 1.385 56.153 54.840 -0.120 0.000 0.752 434 L CB -0.842 41.139 42.059 -0.130 0.000 0.899 434 L HN 0.408 nan 8.230 nan 0.000 0.433 435 N N 0.590 119.283 118.700 -0.012 0.000 2.381 435 N HA -0.091 4.648 4.740 -0.003 0.000 0.182 435 N C 1.388 176.893 175.510 -0.009 0.000 1.025 435 N CA 1.226 54.280 53.050 0.006 0.000 0.888 435 N CB -0.038 38.478 38.487 0.048 0.000 0.965 435 N HN 0.262 nan 8.380 nan 0.000 0.438 436 A N -0.377 122.435 122.820 -0.013 0.000 2.462 436 A HA 0.516 4.835 4.320 -0.003 0.000 0.261 436 A C 1.377 178.943 177.584 -0.030 0.000 1.323 436 A CA 0.366 52.394 52.037 -0.014 0.000 0.913 436 A CB -0.394 18.605 19.000 -0.000 0.000 1.028 436 A HN 0.257 nan 8.150 nan 0.000 0.511 437 G N -1.588 107.165 108.800 -0.079 0.000 2.176 437 G HA2 -0.094 3.865 3.960 -0.003 0.000 0.253 437 G HA3 -0.094 3.865 3.960 -0.003 0.000 0.253 437 G C 0.778 175.510 174.900 -0.279 0.000 0.979 437 G CA 0.293 45.320 45.100 -0.122 0.000 0.641 437 G HN 1.399 nan 8.290 nan 0.000 0.530 438 G N -0.980 107.669 108.800 -0.251 0.000 2.580 438 G HA2 0.611 4.569 3.960 -0.003 0.000 0.278 438 G HA3 0.611 4.569 3.960 -0.003 0.000 0.278 438 G C -0.446 174.131 174.900 -0.539 0.000 1.212 438 G CA -0.194 44.788 45.100 -0.195 0.000 0.939 438 G HN 0.551 nan 8.290 nan 0.000 0.513 439 H N -1.319 117.781 119.070 0.049 0.000 3.046 439 H HA 0.329 4.883 4.556 -0.003 0.000 0.361 439 H C -1.451 173.837 175.328 -0.067 0.000 1.235 439 H CA -0.453 55.625 56.048 0.050 0.000 1.146 439 H CB 1.800 31.580 29.762 0.029 0.000 1.859 439 H HN 0.343 nan 8.280 nan 0.000 0.548 440 F N 1.534 121.643 119.950 0.264 0.000 2.470 440 F HA 0.551 5.077 4.527 -0.001 0.000 0.329 440 F C 0.679 176.536 175.800 0.095 0.000 1.072 440 F CA -0.770 57.346 58.000 0.194 0.000 0.989 440 F CB 1.536 40.661 39.000 0.208 0.000 1.193 440 F HN 0.351 nan 8.300 nan 0.000 0.481 441 I N -1.841 118.831 120.570 0.170 0.000 2.969 441 I HA 0.568 4.736 4.170 -0.003 0.000 0.307 441 I C -0.905 175.273 176.117 0.102 0.000 1.149 441 I CA -1.141 60.190 61.300 0.053 0.000 1.008 441 I CB 1.774 39.704 38.000 -0.116 0.000 1.232 441 I HN 0.251 nan 8.210 nan 0.000 0.435 442 D N 2.594 123.059 120.400 0.108 0.000 2.335 442 D HA -0.005 4.634 4.640 -0.003 0.000 0.236 442 D C 1.203 177.642 176.300 0.233 0.000 1.297 442 D CA 0.152 54.235 54.000 0.139 0.000 0.906 442 D CB 0.786 41.641 40.800 0.091 0.000 1.164 442 D HN 0.638 nan 8.370 nan 0.000 0.469 443 E N 0.440 120.751 120.200 0.185 0.000 2.208 443 E HA -0.120 4.229 4.350 -0.003 0.000 0.193 443 E C 0.758 177.449 176.600 0.151 0.000 0.988 443 E CA 0.586 57.085 56.400 0.165 0.000 0.828 443 E CB -0.239 29.497 29.700 0.060 0.000 0.763 443 E HN 0.331 nan 8.360 nan 0.000 0.478 444 N N 0.682 119.447 118.700 0.108 0.000 2.461 444 N HA 0.024 4.762 4.740 -0.003 0.000 0.188 444 N C 1.052 176.609 175.510 0.079 0.000 1.134 444 N CA 0.960 54.055 53.050 0.076 0.000 0.878 444 N CB 0.692 39.208 38.487 0.048 0.000 0.972 444 N HN 0.403 nan 8.380 nan 0.000 0.456 445 G N 0.050 108.916 108.800 0.110 0.000 2.136 445 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.242 445 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.242 445 G C 0.029 174.936 174.900 0.012 0.000 0.989 445 G CA 0.244 45.372 45.100 0.046 0.000 0.682 445 G HN 0.342 nan 8.290 nan 0.000 0.522 446 S N -0.119 115.600 115.700 0.031 0.000 2.505 446 S HA 0.442 4.910 4.470 -0.003 0.000 0.276 446 S C 0.937 175.552 174.600 0.026 0.000 1.274 446 S CA -0.497 57.714 58.200 0.019 0.000 1.053 446 S CB 0.558 63.774 63.200 0.027 0.000 0.919 446 S HN 0.613 nan 8.310 nan 0.000 0.490 447 R N 4.563 125.068 120.500 0.008 0.000 2.484 447 R HA 0.148 4.486 4.340 -0.003 0.000 0.293 447 R C -0.642 175.700 176.300 0.070 0.000 1.023 447 R CA -0.105 56.011 56.100 0.027 0.000 1.037 447 R CB 0.053 30.332 30.300 -0.034 0.000 0.951 447 R HN 0.578 nan 8.270 nan 0.000 0.418 448 L N 7.279 128.578 121.223 0.128 0.000 2.395 448 L HA 0.370 4.709 4.340 -0.003 0.000 0.269 448 L C -1.431 175.527 176.870 0.146 0.000 1.133 448 L CA -1.946 52.973 54.840 0.131 0.000 0.812 448 L CB 0.842 42.994 42.059 0.156 0.000 1.125 448 L HN 0.653 nan 8.230 nan 0.000 0.452 449 P HA 0.086 nan 4.420 nan 0.000 0.274 449 P C 0.076 177.463 177.300 0.146 0.000 1.256 449 P CA -0.447 62.718 63.100 0.108 0.000 0.795 449 P CB 0.963 32.702 31.700 0.066 0.000 1.038 450 A N 1.519 124.432 122.820 0.155 0.000 1.978 450 A HA -0.061 4.257 4.320 -0.003 0.000 0.220 450 A C 1.392 179.078 177.584 0.170 0.000 1.170 450 A CA 1.213 53.380 52.037 0.217 0.000 0.636 450 A CB -0.855 18.232 19.000 0.145 0.000 0.810 450 A HN 0.556 nan 8.150 nan 0.000 0.448 451 I N 1.261 121.874 120.570 0.072 0.000 2.782 451 I HA 0.206 4.375 4.170 -0.003 0.000 0.279 451 I C -2.475 173.639 176.117 -0.006 0.000 1.247 451 I CA -1.757 59.549 61.300 0.010 0.000 1.062 451 I CB 1.172 39.179 38.000 0.012 0.000 1.421 451 I HN 0.097 nan 8.210 nan 0.000 0.558 452 P HA 0.186 nan 4.420 nan 0.000 0.270 452 P C -0.158 177.126 177.300 -0.027 0.000 1.223 452 P CA -0.095 62.993 63.100 -0.020 0.000 0.785 452 P CB 0.979 32.658 31.700 -0.035 0.000 0.923 478 P HA 0.462 nan 4.420 nan 0.000 0.268 478 P C -1.127 175.960 177.300 -0.355 0.000 1.856 478 P CA -0.156 62.730 63.100 -0.357 0.000 1.555 478 P CB 1.110 32.562 31.700 -0.413 0.000 1.353 479 I N 2.167 122.466 120.570 -0.453 0.000 2.494 479 I HA 0.049 4.217 4.170 -0.003 0.000 0.289 479 I C 0.565 176.433 176.117 -0.414 0.000 1.106 479 I CA 0.279 61.286 61.300 -0.489 0.000 1.369 479 I CB 0.496 38.005 38.000 -0.818 0.000 1.410 479 I HN 0.218 nan 8.210 nan 0.000 0.523 480 Q N 5.932 125.583 119.800 -0.249 0.000 2.307 480 Q HA 0.268 4.606 4.340 -0.003 0.000 0.261 480 Q C -0.701 175.261 176.000 -0.064 0.000 1.051 480 Q CA 0.014 55.728 55.803 -0.147 0.000 0.911 480 Q CB 1.195 29.890 28.738 -0.071 0.000 1.227 480 Q HN 0.655 nan 8.270 nan 0.000 0.418 481 C N 3.280 122.550 119.300 -0.051 0.000 2.609 481 C HA 0.598 5.056 4.460 -0.003 0.000 0.313 481 C C -1.290 173.751 174.990 0.085 0.000 1.175 481 C CA -0.326 58.738 59.018 0.078 0.000 1.434 481 C CB 1.439 29.258 27.740 0.131 0.000 2.005 481 C HN 0.971 nan 8.230 nan 0.000 0.471 482 E N 5.072 125.348 120.200 0.127 0.000 2.294 482 E HA 0.505 4.853 4.350 -0.003 0.000 0.272 482 E C -1.549 175.121 176.600 0.116 0.000 0.896 482 E CA -0.304 56.217 56.400 0.201 0.000 0.802 482 E CB 1.269 31.035 29.700 0.111 0.000 1.267 482 E HN 0.765 nan 8.360 nan 0.000 0.406 483 I N 2.482 123.050 120.570 -0.003 0.000 2.377 483 I HA 0.206 4.374 4.170 -0.003 0.000 0.293 483 I C 0.410 176.448 176.117 -0.132 0.000 0.987 483 I CA -0.641 60.533 61.300 -0.210 0.000 1.185 483 I CB 1.931 39.731 38.000 -0.333 0.000 1.341 483 I HN 0.341 nan 8.210 nan 0.000 0.455 484 S N 6.614 122.291 115.700 -0.038 0.000 2.548 484 S HA 0.246 4.714 4.470 -0.003 0.000 0.277 484 S C -1.595 173.028 174.600 0.039 0.000 1.315 484 S CA -1.190 57.023 58.200 0.022 0.000 1.050 484 S CB 1.046 64.263 63.200 0.028 0.000 0.918 484 S HN 0.353 nan 8.310 nan 0.000 0.497 485 P HA -0.091 nan 4.420 nan 0.000 0.217 485 P C 1.207 178.570 177.300 0.105 0.000 1.148 485 P CA 1.081 64.251 63.100 0.116 0.000 0.828 485 P CB 0.022 31.794 31.700 0.119 0.000 0.783 486 L N -1.632 119.639 121.223 0.079 0.000 2.131 486 L HA -0.159 4.179 4.340 -0.003 0.000 0.210 486 L C 2.177 179.075 176.870 0.048 0.000 1.092 486 L CA 1.150 56.034 54.840 0.073 0.000 0.759 486 L CB -0.717 41.387 42.059 0.075 0.000 0.903 486 L HN -0.015 nan 8.230 nan 0.000 0.435 487 I N -1.750 118.822 120.570 0.002 0.000 2.400 487 I HA -0.037 4.131 4.170 -0.003 0.000 0.248 487 I C 1.079 177.159 176.117 -0.061 0.000 1.109 487 I CA 0.835 62.096 61.300 -0.066 0.000 1.425 487 I CB -0.341 37.521 38.000 -0.230 0.000 1.094 487 I HN 0.068 nan 8.210 nan 0.000 0.425 488 S N -1.505 114.166 115.700 -0.049 0.000 2.614 488 S HA 0.294 4.762 4.470 -0.003 0.000 0.275 488 S C 0.143 174.723 174.600 -0.034 0.000 1.161 488 S CA -0.591 57.547 58.200 -0.102 0.000 0.969 488 S CB 1.122 64.165 63.200 -0.262 0.000 1.059 488 S HN 0.208 nan 8.310 nan 0.000 0.482 489 Y N 4.500 124.713 120.300 -0.145 0.000 2.269 489 Y HA 0.449 4.997 4.550 -0.002 0.000 0.294 489 Y C 1.302 177.163 175.900 -0.065 0.000 1.120 489 Y CA 1.627 59.701 58.100 -0.044 0.000 1.159 489 Y CB 0.228 38.676 38.460 -0.020 0.000 1.024 489 Y HN 0.733 nan 8.280 nan 0.000 0.532 490 A N -1.351 121.283 122.820 -0.310 0.000 2.573 490 A HA 0.555 4.873 4.320 -0.003 0.000 0.269 490 A C 0.984 177.852 177.584 -1.195 0.000 0.901 490 A CA 0.254 52.014 52.037 -0.461 0.000 1.066 490 A CB -0.544 18.437 19.000 -0.030 0.000 1.221 490 A HN 0.839 nan 8.150 nan 0.000 0.483 491 G N 0.271 107.756 108.800 -2.191 0.000 2.176 491 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.232 491 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.232 491 G C 0.023 174.492 174.900 -0.718 0.000 0.986 491 G CA 0.259 44.199 45.100 -1.934 0.000 0.643 491 G HN 1.017 nan 8.290 nan 0.000 0.522 492 E N 0.834 120.750 120.200 -0.474 0.000 2.283 492 E HA 0.527 4.876 4.350 -0.003 0.000 0.267 492 E C 0.945 177.463 176.600 -0.137 0.000 1.045 492 E CA -0.069 56.204 56.400 -0.212 0.000 0.884 492 E CB 0.769 30.405 29.700 -0.108 0.000 1.106 492 E HN 1.716 nan 8.360 nan 0.000 0.408 493 G N 1.678 110.445 108.800 -0.056 0.000 2.295 493 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.287 493 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.287 493 G C 0.246 175.187 174.900 0.068 0.000 1.055 493 G CA 0.650 45.756 45.100 0.009 0.000 0.922 493 G HN 0.453 nan 8.290 nan 0.000 0.503 494 L N -1.516 119.735 121.223 0.046 0.000 2.749 494 L HA 0.227 4.565 4.340 -0.003 0.000 0.242 494 L C 2.338 179.303 176.870 0.159 0.000 1.103 494 L CA 0.549 55.453 54.840 0.106 0.000 0.906 494 L CB 0.005 42.061 42.059 -0.006 0.000 1.228 494 L HN 0.206 nan 8.230 nan 0.000 0.517 495 E N 0.527 120.777 120.200 0.083 0.000 2.136 495 E HA -0.245 4.103 4.350 -0.003 0.000 0.202 495 E C 2.176 178.819 176.600 0.070 0.000 1.019 495 E CA 1.957 58.392 56.400 0.059 0.000 0.819 495 E CB -0.336 29.379 29.700 0.024 0.000 0.739 495 E HN 0.263 nan 8.360 nan 0.000 0.458 496 S N -0.335 115.402 115.700 0.061 0.000 2.355 496 S HA -0.118 4.350 4.470 -0.003 0.000 0.222 496 S C 1.758 176.350 174.600 -0.014 0.000 1.031 496 S CA 1.164 59.346 58.200 -0.030 0.000 0.993 496 S CB -0.384 62.722 63.200 -0.157 0.000 0.859 496 S HN 0.310 nan 8.310 nan 0.000 0.453 497 Y N 0.244 120.560 120.300 0.027 0.000 2.352 497 Y HA 0.084 4.632 4.550 -0.002 0.000 0.292 497 Y C 2.092 178.077 175.900 0.143 0.000 1.136 497 Y CA 0.323 58.458 58.100 0.058 0.000 1.227 497 Y CB -0.135 38.334 38.460 0.016 0.000 0.991 497 Y HN 0.086 nan 8.280 nan 0.000 0.545 498 V N -1.499 118.581 119.914 0.277 0.000 3.431 498 V HA 0.363 4.481 4.120 -0.003 0.000 0.255 498 V C 0.925 177.130 176.094 0.185 0.000 1.403 498 V CA 0.144 62.611 62.300 0.279 0.000 1.101 498 V CB -0.219 31.669 31.823 0.108 0.000 0.891 498 V HN 0.185 nan 8.190 nan 0.000 0.446 499 A N 0.795 123.675 122.820 0.101 0.000 2.566 499 A HA 0.096 4.415 4.320 -0.003 0.000 0.245 499 A C 0.958 178.575 177.584 0.055 0.000 1.056 499 A CA 0.873 52.943 52.037 0.055 0.000 0.757 499 A CB -0.479 18.541 19.000 0.034 0.000 0.979 499 A HN 0.609 nan 8.150 nan 0.000 0.508 500 D N -0.029 120.408 120.400 0.062 0.000 2.983 500 D HA -0.133 4.505 4.640 -0.003 0.000 0.225 500 D C -0.033 176.289 176.300 0.037 0.000 1.174 500 D CA 1.804 55.854 54.000 0.084 0.000 0.831 500 D CB -0.517 40.311 40.800 0.046 0.000 1.104 500 D HN 0.770 nan 8.370 nan 0.000 0.421 501 K N 0.728 121.131 120.400 0.004 0.000 2.203 501 K HA 0.385 4.703 4.320 -0.003 0.000 0.251 501 K C 0.443 176.810 176.600 -0.388 0.000 0.944 501 K CA -0.643 55.503 56.287 -0.236 0.000 0.829 501 K CB 1.965 34.270 32.500 -0.325 0.000 1.125 501 K HN -0.002 nan 8.250 nan 0.000 0.430 502 E N 2.050 121.925 120.200 -0.542 0.000 2.222 502 E HA 0.433 4.782 4.350 -0.003 0.000 0.272 502 E C -0.758 175.322 176.600 -0.866 0.000 0.982 502 E CA -0.549 55.587 56.400 -0.440 0.000 0.842 502 E CB 1.111 30.651 29.700 -0.266 0.000 1.144 502 E HN 0.265 nan 8.360 nan 0.000 0.397 503 F N -0.432 119.311 119.950 -0.345 0.000 2.599 503 F HA 0.282 4.808 4.527 -0.003 0.000 0.311 503 F C -0.203 175.460 175.800 -0.229 0.000 1.076 503 F CA -0.912 56.892 58.000 -0.326 0.000 0.937 503 F CB 1.527 40.264 39.000 -0.440 0.000 1.282 503 F HN 0.381 nan 8.300 nan 0.000 0.460 504 H N 0.894 120.117 119.070 0.255 0.000 2.640 504 H HA 0.622 5.176 4.556 -0.003 0.000 0.297 504 H C -0.121 175.392 175.328 0.309 0.000 1.073 504 H CA -0.549 55.648 56.048 0.248 0.000 1.305 504 H CB 1.012 30.867 29.762 0.155 0.000 1.404 504 H HN 0.772 nan 8.280 nan 0.000 0.459 505 A N 5.369 128.479 122.820 0.483 0.000 2.407 505 A HA 0.276 4.595 4.320 -0.003 0.000 0.248 505 A C -2.011 175.701 177.584 0.215 0.000 1.082 505 A CA -1.342 50.903 52.037 0.347 0.000 0.785 505 A CB -0.103 19.013 19.000 0.194 0.000 1.020 505 A HN 0.538 nan 8.150 nan 0.000 0.489 506 P HA 0.324 nan 4.420 nan 0.000 0.276 506 P C -1.063 176.355 177.300 0.196 0.000 1.230 506 P CA -0.151 63.033 63.100 0.140 0.000 0.776 506 P CB 0.957 32.704 31.700 0.078 0.000 0.888 507 L N 4.572 125.931 121.223 0.227 0.000 2.313 507 L HA 0.548 4.887 4.340 -0.003 0.000 0.283 507 L C -0.886 176.066 176.870 0.137 0.000 1.013 507 L CA -0.556 54.408 54.840 0.207 0.000 0.816 507 L CB 0.879 43.082 42.059 0.239 0.000 1.236 507 L HN 0.271 nan 8.230 nan 0.000 0.419 508 I N 6.119 126.770 120.570 0.135 0.000 2.465 508 I HA 0.430 4.599 4.170 -0.003 0.000 0.291 508 I C -0.792 175.407 176.117 0.136 0.000 1.014 508 I CA -0.513 60.857 61.300 0.117 0.000 1.093 508 I CB 2.030 40.093 38.000 0.106 0.000 1.267 508 I HN 0.536 nan 8.210 nan 0.000 0.431 509 I N 5.953 126.553 120.570 0.051 0.000 2.420 509 I HA 0.256 4.425 4.170 -0.003 0.000 0.282 509 I C -1.053 175.058 176.117 -0.009 0.000 1.019 509 I CA -0.433 60.861 61.300 -0.010 0.000 1.130 509 I CB 1.139 39.022 38.000 -0.194 0.000 1.262 509 I HN 0.587 nan 8.210 nan 0.000 0.454 510 D N 3.221 123.682 120.400 0.102 0.000 2.784 510 D HA 0.300 4.939 4.640 -0.003 0.000 0.256 510 D C 0.668 177.037 176.300 0.115 0.000 1.129 510 D CA -0.553 53.495 54.000 0.079 0.000 1.102 510 D CB 0.555 41.400 40.800 0.075 0.000 1.330 510 D HN 0.215 nan 8.370 nan 0.000 0.626 511 E N -0.323 119.944 120.200 0.111 0.000 2.070 511 E HA -0.131 4.217 4.350 -0.003 0.000 0.197 511 E C 0.979 177.680 176.600 0.167 0.000 1.004 511 E CA 1.284 57.759 56.400 0.126 0.000 0.805 511 E CB -0.420 29.342 29.700 0.105 0.000 0.744 511 E HN 0.336 nan 8.360 nan 0.000 0.451 512 N N 0.867 119.691 118.700 0.206 0.000 2.485 512 N HA 0.070 4.808 4.740 -0.003 0.000 0.199 512 N C 0.644 176.347 175.510 0.322 0.000 1.236 512 N CA 0.934 54.142 53.050 0.263 0.000 0.852 512 N CB 0.426 39.074 38.487 0.268 0.000 1.018 512 N HN 0.249 nan 8.380 nan 0.000 0.457 513 G N -0.169 108.793 108.800 0.270 0.000 2.568 513 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.222 513 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.222 513 G C -0.650 174.253 174.900 0.005 0.000 1.321 513 G CA -0.494 44.707 45.100 0.169 0.000 0.893 513 G HN 0.058 nan 8.290 nan 0.000 0.569 514 V N 2.902 122.764 119.914 -0.086 0.000 2.432 514 V HA 0.504 4.622 4.120 -0.003 0.000 0.271 514 V C 0.190 176.064 176.094 -0.368 0.000 1.046 514 V CA -0.076 62.168 62.300 -0.094 0.000 0.945 514 V CB 0.905 32.792 31.823 0.107 0.000 0.992 514 V HN 0.697 nan 8.190 nan 0.000 0.471 515 H N 3.818 122.949 119.070 0.102 0.000 2.589 515 H HA 0.483 5.037 4.556 -0.003 0.000 0.351 515 H C -0.857 174.543 175.328 0.120 0.000 1.074 515 H CA -0.676 55.434 56.048 0.105 0.000 1.203 515 H CB 2.214 32.024 29.762 0.080 0.000 1.558 515 H HN 0.638 nan 8.280 nan 0.000 0.522 516 E N 3.648 123.985 120.200 0.227 0.000 2.114 516 E HA 0.187 4.535 4.350 -0.003 0.000 0.266 516 E C 0.444 177.146 176.600 0.170 0.000 0.896 516 E CA -0.540 55.989 56.400 0.215 0.000 0.750 516 E CB 1.970 31.812 29.700 0.238 0.000 1.121 516 E HN 0.463 nan 8.360 nan 0.000 0.413 517 L N 3.366 124.679 121.223 0.149 0.000 2.933 517 L HA 0.080 4.419 4.340 -0.003 0.000 0.258 517 L C -0.049 176.872 176.870 0.084 0.000 1.253 517 L CA 0.036 54.939 54.840 0.105 0.000 1.096 517 L CB -1.061 41.049 42.059 0.085 0.000 1.432 517 L HN 0.394 nan 8.230 nan 0.000 0.418 518 V N 0.000 119.966 119.914 0.087 0.000 2.409 518 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 518 V CA 0.000 62.325 62.300 0.042 0.000 1.235 518 V CB 0.000 31.837 31.823 0.023 0.000 1.184 518 V HN 0.000 nan 8.190 nan 0.000 0.556