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_A DATA FIRST_RESID 2 DATA SEQUENCE NINDLKLTLS KAGQEHLLRF WNELEEAQQV ELYAELQAMN FEELNFFFQK DATA SEQUENCE AIEGFXXXXX XXXXXXRMEP VPREVLGSAT RDQDQLQAWE SEGLFQISQN DATA SEQUENCE KVAVLLLAGG QXXXXXVAYP 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 PRSATXXXXX XXXXXXXXXX XXXXXVPIQC EISPLISYAG EGLESYVADK DATA SEQUENCE EFHAPLIIDE NGVHEL 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 0.000 175.620 175.510 0.183 0.000 1.280 2 N CA 0.000 53.137 53.050 0.145 0.000 0.885 2 N CB 0.000 38.544 38.487 0.095 0.000 1.341 3 I N 0.786 121.455 120.570 0.165 0.000 3.564 3 I HA -0.005 4.208 4.170 0.072 0.000 0.294 3 I C 0.622 176.673 176.117 -0.110 0.000 1.289 3 I CA 0.268 61.586 61.300 0.030 0.000 1.325 3 I CB 0.051 37.995 38.000 -0.093 0.000 1.039 3 I HN 0.302 nan 8.210 nan 0.000 0.474 4 N N 0.834 119.503 118.700 -0.053 0.000 2.290 4 N HA -0.123 4.661 4.740 0.072 0.000 0.179 4 N C 1.229 176.691 175.510 -0.079 0.000 1.016 4 N CA 0.935 53.941 53.050 -0.073 0.000 0.871 4 N CB -0.116 38.348 38.487 -0.038 0.000 0.987 4 N HN 0.296 nan 8.380 nan 0.000 0.431 5 D N 0.969 121.338 120.400 -0.053 0.000 2.144 5 D HA -0.088 4.596 4.640 0.072 0.000 0.199 5 D C 1.936 178.178 176.300 -0.097 0.000 0.984 5 D CA 0.413 54.380 54.000 -0.054 0.000 0.834 5 D CB 0.027 40.816 40.800 -0.018 0.000 0.955 5 D HN 0.135 nan 8.370 nan 0.000 0.465 6 L N 0.522 121.661 121.223 -0.141 0.000 2.209 6 L HA 0.013 4.396 4.340 0.072 0.000 0.207 6 L C 1.851 178.569 176.870 -0.253 0.000 1.094 6 L CA 1.356 56.067 54.840 -0.215 0.000 0.790 6 L CB -0.289 41.571 42.059 -0.332 0.000 0.932 6 L HN -0.245 nan 8.230 nan 0.000 0.447 7 K N -0.024 120.228 120.400 -0.246 0.000 2.097 7 K HA -0.174 4.189 4.320 0.072 0.000 0.206 7 K C 2.101 178.579 176.600 -0.203 0.000 1.049 7 K CA 1.780 57.919 56.287 -0.247 0.000 0.933 7 K CB -0.554 31.813 32.500 -0.223 0.000 0.717 7 K HN 0.366 nan 8.250 nan 0.000 0.442 8 L N 1.270 122.396 121.223 -0.162 0.000 2.056 8 L HA -0.116 4.267 4.340 0.072 0.000 0.207 8 L C 2.478 179.263 176.870 -0.140 0.000 1.078 8 L CA 2.593 57.355 54.840 -0.130 0.000 0.749 8 L CB -1.179 40.824 42.059 -0.094 0.000 0.901 8 L HN 0.372 nan 8.230 nan 0.000 0.433 9 T N -2.471 111.991 114.554 -0.153 0.000 2.995 9 T HA -0.095 4.299 4.350 0.072 0.000 0.269 9 T C 1.904 176.445 174.700 -0.264 0.000 1.091 9 T CA 1.254 63.266 62.100 -0.147 0.000 1.128 9 T CB -0.328 68.491 68.868 -0.082 0.000 0.891 9 T HN 0.356 nan 8.240 nan 0.000 0.492 10 L N 0.669 121.664 121.223 -0.380 0.000 2.095 10 L HA 0.118 4.501 4.340 0.072 0.000 0.204 10 L C 3.163 179.834 176.870 -0.332 0.000 1.080 10 L CA 1.089 55.594 54.840 -0.559 0.000 0.759 10 L CB -0.672 41.045 42.059 -0.568 0.000 0.914 10 L HN 0.270 nan 8.230 nan 0.000 0.439 11 S N -0.199 115.362 115.700 -0.231 0.000 2.382 11 S HA -0.153 4.360 4.470 0.072 0.000 0.228 11 S C 1.987 176.516 174.600 -0.119 0.000 1.027 11 S CA 1.241 59.349 58.200 -0.152 0.000 0.991 11 S CB -0.024 63.100 63.200 -0.127 0.000 0.823 11 S HN 0.296 nan 8.310 nan 0.000 0.469 12 K N 0.619 120.948 120.400 -0.119 0.000 2.211 12 K HA 0.075 4.438 4.320 0.072 0.000 0.203 12 K C 1.791 178.348 176.600 -0.073 0.000 1.050 12 K CA 1.017 57.255 56.287 -0.081 0.000 0.945 12 K CB -0.161 32.298 32.500 -0.069 0.000 0.732 12 K HN 0.379 nan 8.250 nan 0.000 0.451 13 A N 0.543 123.299 122.820 -0.107 0.000 2.275 13 A HA 0.245 4.608 4.320 0.072 0.000 0.212 13 A C 1.122 178.664 177.584 -0.070 0.000 1.201 13 A CA 0.569 52.564 52.037 -0.070 0.000 0.843 13 A CB -0.128 18.830 19.000 -0.070 0.000 0.873 13 A HN 0.353 nan 8.150 nan 0.000 0.492 14 G N -0.658 108.092 108.800 -0.083 0.000 2.198 14 G HA2 -0.200 3.803 3.960 0.072 0.000 0.257 14 G HA3 -0.200 3.803 3.960 0.072 0.000 0.257 14 G C 0.105 174.991 174.900 -0.023 0.000 1.042 14 G CA 0.406 45.470 45.100 -0.060 0.000 0.791 14 G HN 0.454 nan 8.290 nan 0.000 0.502 15 Q N -0.679 119.082 119.800 -0.065 0.000 2.089 15 Q HA 0.148 4.531 4.340 0.072 0.000 0.248 15 Q C 1.557 177.449 176.000 -0.180 0.000 0.828 15 Q CA 0.539 56.324 55.803 -0.031 0.000 1.102 15 Q CB 0.286 28.891 28.738 -0.221 0.000 1.221 15 Q HN 0.935 nan 8.270 nan 0.000 0.455 16 E N 0.205 120.353 120.200 -0.088 0.000 2.418 16 E HA -0.180 4.213 4.350 0.072 0.000 0.197 16 E C 1.349 177.874 176.600 -0.124 0.000 1.026 16 E CA 0.979 57.291 56.400 -0.147 0.000 0.862 16 E CB -0.266 29.368 29.700 -0.111 0.000 0.799 16 E HN 0.390 nan 8.360 nan 0.000 0.518 17 H N 1.246 120.251 119.070 -0.109 0.000 2.545 17 H HA 0.017 4.616 4.556 0.072 0.000 0.282 17 H C 1.714 177.021 175.328 -0.035 0.000 1.020 17 H CA 0.573 56.572 56.048 -0.083 0.000 1.243 17 H CB -0.378 29.348 29.762 -0.061 0.000 1.377 17 H HN 0.263 nan 8.280 nan 0.000 0.581 18 L N 0.543 121.378 121.223 -0.646 0.000 2.456 18 L HA -0.006 4.378 4.340 0.072 0.000 0.224 18 L C 1.759 178.576 176.870 -0.089 0.000 1.148 18 L CA 0.508 55.130 54.840 -0.362 0.000 0.825 18 L CB -0.058 41.797 42.059 -0.341 0.000 0.937 18 L HN 0.223 nan 8.230 nan 0.000 0.450 19 L N -1.068 120.093 121.223 -0.103 0.000 2.808 19 L HA 0.133 4.516 4.340 0.072 0.000 0.246 19 L C 2.226 179.109 176.870 0.022 0.000 1.153 19 L CA -0.115 54.724 54.840 -0.001 0.000 0.956 19 L CB -0.133 41.840 42.059 -0.144 0.000 1.270 19 L HN 0.174 nan 8.230 nan 0.000 0.528 20 R N 1.118 121.565 120.500 -0.088 0.000 2.154 20 R HA -0.197 4.187 4.340 0.072 0.000 0.248 20 R C 1.040 177.099 176.300 -0.401 0.000 1.155 20 R CA 1.972 57.886 56.100 -0.311 0.000 0.979 20 R CB -0.041 29.926 30.300 -0.555 0.000 0.869 20 R HN 0.300 nan 8.270 nan 0.000 0.452 21 F N -1.849 118.172 119.950 0.119 0.000 2.661 21 F HA 0.102 4.674 4.527 0.075 0.000 0.306 21 F C 1.556 177.454 175.800 0.163 0.000 1.094 21 F CA -0.892 57.176 58.000 0.114 0.000 1.254 21 F CB -0.370 38.675 39.000 0.074 0.000 1.040 21 F HN 0.107 nan 8.300 nan 0.000 0.562 22 W N 2.331 123.711 121.300 0.133 0.000 2.274 22 W HA -0.335 4.369 4.660 0.072 0.000 0.314 22 W C 0.981 177.548 176.519 0.080 0.000 1.254 22 W CA 2.011 59.411 57.345 0.093 0.000 1.265 22 W CB -0.200 29.291 29.460 0.052 0.000 1.141 22 W HN 0.046 nan 8.180 nan 0.000 0.505 23 N N 0.514 119.345 118.700 0.219 0.000 2.515 23 N HA -0.084 4.700 4.740 0.072 0.000 0.185 23 N C 0.843 176.366 175.510 0.022 0.000 1.109 23 N CA 1.098 54.194 53.050 0.077 0.000 0.903 23 N CB -0.298 38.265 38.487 0.128 0.000 0.969 23 N HN 0.472 nan 8.380 nan 0.000 0.450 24 E N -0.077 120.161 120.200 0.064 0.000 2.476 24 E HA 0.193 4.586 4.350 0.072 0.000 0.196 24 E C -0.232 176.357 176.600 -0.018 0.000 1.029 24 E CA -0.064 56.365 56.400 0.050 0.000 0.896 24 E CB 0.533 30.316 29.700 0.139 0.000 1.012 24 E HN 0.215 nan 8.360 nan 0.000 0.475 25 L N 1.636 122.804 121.223 -0.092 0.000 2.295 25 L HA 0.300 4.683 4.340 0.072 0.000 0.285 25 L C 0.611 177.366 176.870 -0.191 0.000 1.035 25 L CA -0.888 53.866 54.840 -0.143 0.000 0.806 25 L CB 1.227 43.178 42.059 -0.180 0.000 1.214 25 L HN -0.067 nan 8.230 nan 0.000 0.426 26 E N 1.741 121.859 120.200 -0.136 0.000 2.418 26 E HA -0.066 4.327 4.350 0.072 0.000 0.261 26 E C 0.776 177.274 176.600 -0.169 0.000 1.070 26 E CA 0.193 56.516 56.400 -0.127 0.000 0.931 26 E CB 0.913 30.562 29.700 -0.085 0.000 0.954 26 E HN 0.575 nan 8.360 nan 0.000 0.439 27 E N 1.777 121.883 120.200 -0.156 0.000 2.187 27 E HA -0.302 4.091 4.350 0.072 0.000 0.199 27 E C 1.592 178.114 176.600 -0.131 0.000 1.004 27 E CA 1.415 57.717 56.400 -0.164 0.000 0.813 27 E CB 0.124 29.758 29.700 -0.110 0.000 0.736 27 E HN 0.569 nan 8.360 nan 0.000 0.468 28 A N 0.818 123.581 122.820 -0.094 0.000 1.835 28 A HA -0.279 4.084 4.320 0.072 0.000 0.215 28 A C 2.035 179.579 177.584 -0.067 0.000 1.199 28 A CA 1.750 53.748 52.037 -0.064 0.000 0.615 28 A CB -0.734 18.238 19.000 -0.048 0.000 0.838 28 A HN 0.287 nan 8.150 nan 0.000 0.444 29 Q N -0.366 119.386 119.800 -0.080 0.000 2.118 29 Q HA -0.320 4.064 4.340 0.072 0.000 0.211 29 Q C 2.305 178.259 176.000 -0.076 0.000 0.998 29 Q CA 2.185 57.946 55.803 -0.070 0.000 0.872 29 Q CB -0.386 28.301 28.738 -0.085 0.000 0.925 29 Q HN 0.963 nan 8.270 nan 0.000 0.414 30 Q N -0.098 119.572 119.800 -0.216 0.000 2.437 30 Q HA -0.048 4.336 4.340 0.072 0.000 0.210 30 Q C 1.772 177.782 176.000 0.017 0.000 0.972 30 Q CA 1.139 56.741 55.803 -0.334 0.000 0.903 30 Q CB -0.011 27.960 28.738 -1.278 0.000 0.967 30 Q HN 0.243 nan 8.270 nan 0.000 0.486 31 V N 0.413 120.340 119.914 0.021 0.000 3.174 31 V HA -0.077 4.086 4.120 0.072 0.000 0.254 31 V C 1.447 177.634 176.094 0.156 0.000 1.120 31 V CA 1.073 63.440 62.300 0.113 0.000 1.114 31 V CB 0.203 32.033 31.823 0.011 0.000 0.756 31 V HN 0.303 nan 8.190 nan 0.000 0.467 32 E N -0.079 120.185 120.200 0.106 0.000 2.072 32 E HA -0.175 4.218 4.350 0.072 0.000 0.190 32 E C 1.971 178.664 176.600 0.155 0.000 0.982 32 E CA 1.511 57.973 56.400 0.103 0.000 0.803 32 E CB -0.151 29.585 29.700 0.059 0.000 0.755 32 E HN 0.482 nan 8.360 nan 0.000 0.453 33 L N 0.077 121.416 121.223 0.192 0.000 2.056 33 L HA -0.165 4.218 4.340 0.072 0.000 0.207 33 L C 2.104 179.148 176.870 0.290 0.000 1.078 33 L CA 1.634 56.613 54.840 0.233 0.000 0.749 33 L CB -0.576 41.656 42.059 0.289 0.000 0.901 33 L HN 0.149 nan 8.230 nan 0.000 0.433 34 Y N 0.356 120.815 120.300 0.266 0.000 2.014 34 Y HA -0.333 4.260 4.550 0.072 0.000 0.270 34 Y C 2.452 178.430 175.900 0.130 0.000 1.145 34 Y CA 2.317 60.546 58.100 0.215 0.000 1.106 34 Y CB -0.794 37.823 38.460 0.261 0.000 0.968 34 Y HN 0.234 nan 8.280 nan 0.000 0.484 35 A N -0.253 122.835 122.820 0.446 0.000 2.076 35 A HA -0.238 4.126 4.320 0.072 0.000 0.220 35 A C 2.200 179.867 177.584 0.138 0.000 1.160 35 A CA 1.909 54.111 52.037 0.276 0.000 0.653 35 A CB -0.810 18.313 19.000 0.206 0.000 0.801 35 A HN 0.707 nan 8.150 nan 0.000 0.455 36 E N -0.473 119.802 120.200 0.126 0.000 2.158 36 E HA -0.055 4.338 4.350 0.072 0.000 0.191 36 E C 1.857 178.486 176.600 0.048 0.000 0.982 36 E CA 0.591 57.037 56.400 0.077 0.000 0.823 36 E CB -0.073 29.676 29.700 0.081 0.000 0.766 36 E HN 0.683 nan 8.360 nan 0.000 0.468 37 L N 0.482 121.741 121.223 0.060 0.000 2.049 37 L HA -0.106 4.277 4.340 0.072 0.000 0.203 37 L C 2.784 179.675 176.870 0.036 0.000 1.074 37 L CA 0.820 55.718 54.840 0.097 0.000 0.749 37 L CB -0.486 41.626 42.059 0.089 0.000 0.907 37 L HN 0.156 nan 8.230 nan 0.000 0.439 38 Q N 0.499 120.253 119.800 -0.076 0.000 2.376 38 Q HA -0.221 4.163 4.340 0.072 0.000 0.211 38 Q C 1.670 177.649 176.000 -0.035 0.000 0.986 38 Q CA 1.496 57.245 55.803 -0.091 0.000 0.886 38 Q CB 0.058 28.717 28.738 -0.131 0.000 0.927 38 Q HN 0.532 nan 8.270 nan 0.000 0.457 39 A N -0.430 122.369 122.820 -0.035 0.000 2.307 39 A HA 0.238 4.601 4.320 0.072 0.000 0.218 39 A C 0.439 177.944 177.584 -0.131 0.000 1.228 39 A CA -0.206 51.801 52.037 -0.050 0.000 0.857 39 A CB 0.147 19.140 19.000 -0.012 0.000 0.897 39 A HN 0.247 nan 8.150 nan 0.000 0.495 40 M N 0.220 119.661 119.600 -0.266 0.000 2.423 40 M HA 0.268 4.792 4.480 0.072 0.000 0.335 40 M C -0.222 175.703 176.300 -0.625 0.000 1.177 40 M CA -0.594 54.401 55.300 -0.509 0.000 1.038 40 M CB 1.237 33.345 32.600 -0.820 0.000 1.641 40 M HN 0.109 nan 8.290 nan 0.000 0.455 41 N N 2.083 120.506 118.700 -0.461 0.000 2.767 41 N HA 0.205 4.988 4.740 0.072 0.000 0.238 41 N C -0.000 175.307 175.510 -0.337 0.000 1.083 41 N CA 0.010 52.870 53.050 -0.317 0.000 0.964 41 N CB 0.054 38.425 38.487 -0.192 0.000 1.252 41 N HN 0.540 nan 8.380 nan 0.000 0.512 42 F N 0.985 120.900 119.950 -0.058 0.000 2.126 42 F HA -0.156 4.414 4.527 0.072 0.000 0.299 42 F C 2.177 177.944 175.800 -0.054 0.000 1.096 42 F CA 1.063 59.032 58.000 -0.053 0.000 1.255 42 F CB 0.174 39.139 39.000 -0.058 0.000 0.997 42 F HN 0.416 nan 8.300 nan 0.000 0.479 43 E N 0.226 120.482 120.200 0.093 0.000 2.058 43 E HA -0.288 4.106 4.350 0.072 0.000 0.194 43 E C 2.160 178.742 176.600 -0.030 0.000 0.997 43 E CA 1.606 58.022 56.400 0.027 0.000 0.801 43 E CB -0.396 29.293 29.700 -0.019 0.000 0.746 43 E HN 0.549 nan 8.360 nan 0.000 0.450 44 E N 0.650 120.766 120.200 -0.140 0.000 2.110 44 E HA -0.169 4.224 4.350 0.072 0.000 0.193 44 E C 2.285 178.659 176.600 -0.378 0.000 0.988 44 E CA 0.559 56.764 56.400 -0.325 0.000 0.804 44 E CB 0.013 29.448 29.700 -0.441 0.000 0.745 44 E HN 0.177 nan 8.360 nan 0.000 0.458 45 L N 0.904 122.034 121.223 -0.155 0.000 2.093 45 L HA -0.164 4.219 4.340 0.072 0.000 0.208 45 L C 2.270 179.226 176.870 0.144 0.000 1.085 45 L CA 0.713 55.576 54.840 0.037 0.000 0.755 45 L CB -0.475 41.620 42.059 0.060 0.000 0.904 45 L HN 0.131 nan 8.230 nan 0.000 0.435 46 N N 0.103 118.879 118.700 0.126 0.000 2.142 46 N HA -0.209 4.574 4.740 0.072 0.000 0.186 46 N C 1.756 177.402 175.510 0.226 0.000 1.023 46 N CA 1.291 54.446 53.050 0.176 0.000 0.852 46 N CB -0.408 38.154 38.487 0.125 0.000 0.998 46 N HN 0.235 nan 8.380 nan 0.000 0.424 47 F N 1.380 121.338 119.950 0.013 0.000 2.095 47 F HA -0.172 4.398 4.527 0.072 0.000 0.298 47 F C 1.910 177.807 175.800 0.162 0.000 1.104 47 F CA 1.232 59.245 58.000 0.022 0.000 1.232 47 F CB -0.399 38.545 39.000 -0.093 0.000 0.987 47 F HN -0.160 nan 8.300 nan 0.000 0.475 48 F N -0.166 119.774 119.950 -0.017 0.000 2.102 48 F HA -0.161 4.409 4.527 0.072 0.000 0.298 48 F C 2.376 178.068 175.800 -0.181 0.000 1.105 48 F CA 1.205 59.120 58.000 -0.143 0.000 1.239 48 F CB -1.805 37.178 39.000 -0.028 0.000 0.991 48 F HN 0.132 nan 8.300 nan 0.000 0.474 49 F N 1.152 121.130 119.950 0.046 0.000 2.102 49 F HA -0.244 4.326 4.527 0.072 0.000 0.298 49 F C 2.414 178.148 175.800 -0.111 0.000 1.105 49 F CA 1.778 59.749 58.000 -0.049 0.000 1.239 49 F CB -0.699 38.291 39.000 -0.017 0.000 0.991 49 F HN 0.007 nan 8.300 nan 0.000 0.474 50 Q N 0.098 119.867 119.800 -0.052 0.000 2.061 50 Q HA -0.225 4.158 4.340 0.072 0.000 0.204 50 Q C 2.173 177.976 176.000 -0.328 0.000 0.984 50 Q CA 1.744 57.446 55.803 -0.168 0.000 0.846 50 Q CB -0.262 28.462 28.738 -0.024 0.000 0.902 50 Q HN 0.277 nan 8.270 nan 0.000 0.421 51 K N 0.417 120.593 120.400 -0.373 0.000 2.097 51 K HA -0.080 4.283 4.320 0.072 0.000 0.206 51 K C 2.019 178.399 176.600 -0.366 0.000 1.049 51 K CA 1.203 57.273 56.287 -0.361 0.000 0.933 51 K CB -0.478 31.773 32.500 -0.416 0.000 0.717 51 K HN 0.203 nan 8.250 nan 0.000 0.442 52 A N 1.742 124.312 122.820 -0.417 0.000 1.858 52 A HA -0.147 4.216 4.320 0.072 0.000 0.216 52 A C 2.199 179.345 177.584 -0.731 0.000 1.190 52 A CA 1.214 52.962 52.037 -0.482 0.000 0.617 52 A CB -0.436 18.298 19.000 -0.444 0.000 0.827 52 A HN 0.105 nan 8.150 nan 0.000 0.443 53 I N 0.196 120.225 120.570 -0.902 0.000 2.252 53 I HA -0.177 4.037 4.170 0.072 0.000 0.245 53 I C 2.346 178.084 176.117 -0.632 0.000 1.102 53 I CA 1.639 62.365 61.300 -0.957 0.000 1.385 53 I CB -1.117 36.271 38.000 -1.021 0.000 1.064 53 I HN 0.563 nan 8.210 nan 0.000 0.414 54 E N 0.370 120.306 120.200 -0.441 0.000 2.267 54 E HA -0.136 4.258 4.350 0.072 0.000 0.197 54 E C 1.721 178.195 176.600 -0.211 0.000 0.998 54 E CA 0.784 57.033 56.400 -0.253 0.000 0.830 54 E CB -0.059 29.521 29.700 -0.199 0.000 0.751 54 E HN 0.505 nan 8.360 nan 0.000 0.491 55 G N 0.485 109.111 108.800 -0.289 0.000 2.519 55 G HA2 -0.015 3.988 3.960 0.072 0.000 0.161 55 G HA3 -0.015 3.988 3.960 0.072 0.000 0.161 55 G C 0.215 175.128 174.900 0.022 0.000 1.671 55 G CA 0.207 45.219 45.100 -0.146 0.000 1.028 55 G HN 0.407 nan 8.290 nan 0.000 0.486 69 M N 1.542 121.157 119.600 0.026 0.000 2.240 69 M HA 0.337 4.861 4.480 0.072 0.000 0.333 69 M C -0.048 176.446 176.300 0.323 0.000 1.110 69 M CA 0.610 55.953 55.300 0.072 0.000 1.173 69 M CB 0.945 33.395 32.600 -0.251 0.000 1.458 69 M HN 0.474 nan 8.290 nan 0.000 0.458 70 E N 2.705 123.108 120.200 0.339 0.000 2.343 70 E HA 0.483 4.876 4.350 0.072 0.000 0.278 70 E C -2.757 174.004 176.600 0.268 0.000 0.910 70 E CA -2.016 54.537 56.400 0.255 0.000 0.757 70 E CB 2.397 32.157 29.700 0.100 0.000 1.218 70 E HN 0.220 nan 8.360 nan 0.000 0.435 71 P HA 0.013 nan 4.420 nan 0.000 0.271 71 P C -0.417 176.971 177.300 0.147 0.000 1.233 71 P CA -0.415 62.743 63.100 0.098 0.000 0.789 71 P CB 0.430 32.092 31.700 -0.062 0.000 0.951 72 V N -1.296 118.743 119.914 0.209 0.000 3.051 72 V HA 0.351 4.514 4.120 0.072 0.000 0.306 72 V C -2.031 174.179 176.094 0.193 0.000 1.083 72 V CA -1.632 60.848 62.300 0.301 0.000 1.104 72 V CB -0.583 31.463 31.823 0.372 0.000 1.027 72 V HN 0.473 nan 8.190 nan 0.000 0.483 73 P HA 0.290 nan 4.420 nan 0.000 0.275 73 P C 0.677 178.044 177.300 0.111 0.000 1.227 73 P CA 0.133 63.313 63.100 0.133 0.000 0.781 73 P CB 1.128 32.916 31.700 0.146 0.000 0.906 74 R N 2.999 123.545 120.500 0.076 0.000 2.170 74 R HA -0.195 4.188 4.340 0.072 0.000 0.242 74 R C 1.784 178.131 176.300 0.079 0.000 1.145 74 R CA 2.096 58.236 56.100 0.067 0.000 0.984 74 R CB -1.824 28.505 30.300 0.048 0.000 0.869 74 R HN 0.544 nan 8.270 nan 0.000 0.455 75 E N 0.141 120.388 120.200 0.079 0.000 2.333 75 E HA -0.092 4.301 4.350 0.072 0.000 0.198 75 E C 1.896 178.538 176.600 0.070 0.000 1.007 75 E CA 1.520 57.965 56.400 0.075 0.000 0.845 75 E CB 0.156 29.896 29.700 0.067 0.000 0.766 75 E HN 0.637 nan 8.360 nan 0.000 0.507 76 V N -2.048 117.910 119.914 0.074 0.000 3.578 76 V HA 0.308 4.472 4.120 0.072 0.000 0.290 76 V C 0.400 176.539 176.094 0.076 0.000 1.376 76 V CA -0.414 61.902 62.300 0.025 0.000 1.083 76 V CB -0.135 31.666 31.823 -0.037 0.000 0.911 76 V HN 0.068 nan 8.190 nan 0.000 0.433 77 L N 2.299 123.587 121.223 0.109 0.000 2.287 77 L HA 0.912 5.295 4.340 0.072 0.000 0.287 77 L C 0.413 177.347 176.870 0.106 0.000 1.022 77 L CA 0.006 54.900 54.840 0.090 0.000 0.814 77 L CB 0.975 43.057 42.059 0.038 0.000 1.217 77 L HN 0.250 nan 8.230 nan 0.000 0.420 78 G N 2.061 110.853 108.800 -0.013 0.000 2.417 78 G HA2 0.536 4.539 3.960 0.072 0.000 0.334 78 G HA3 0.536 4.539 3.960 0.072 0.000 0.334 78 G C -1.411 173.272 174.900 -0.361 0.000 1.150 78 G CA -0.471 44.541 45.100 -0.146 0.000 0.923 78 G HN 0.524 nan 8.290 nan 0.000 0.485 79 S N -0.092 115.495 115.700 -0.189 0.000 2.561 79 S HA 0.519 5.033 4.470 0.072 0.000 0.303 79 S C 1.157 175.632 174.600 -0.209 0.000 1.110 79 S CA 0.168 58.194 58.200 -0.289 0.000 1.034 79 S CB 1.384 64.501 63.200 -0.137 0.000 1.010 79 S HN 1.177 nan 8.310 nan 0.000 0.482 80 A N 3.430 126.009 122.820 -0.401 0.000 2.076 80 A HA -0.031 4.333 4.320 0.072 0.000 0.220 80 A C 2.104 179.660 177.584 -0.047 0.000 1.160 80 A CA 2.262 54.209 52.037 -0.150 0.000 0.653 80 A CB -0.916 17.976 19.000 -0.181 0.000 0.801 80 A HN 0.998 nan 8.150 nan 0.000 0.455 81 T N -3.524 110.985 114.554 -0.075 0.000 3.046 81 T HA 0.085 4.478 4.350 0.072 0.000 0.242 81 T C 1.903 176.588 174.700 -0.026 0.000 1.018 81 T CA 0.594 62.671 62.100 -0.038 0.000 1.131 81 T CB -0.198 68.645 68.868 -0.042 0.000 0.904 81 T HN 0.420 nan 8.240 nan 0.000 0.459 82 R N 1.188 121.670 120.500 -0.030 0.000 2.193 82 R HA 0.133 4.516 4.340 0.072 0.000 0.213 82 R C 0.333 176.635 176.300 0.005 0.000 1.055 82 R CA 1.113 57.205 56.100 -0.013 0.000 0.995 82 R CB 0.100 30.391 30.300 -0.014 0.000 0.893 82 R HN 0.408 nan 8.270 nan 0.000 0.459 83 D N -0.052 120.365 120.400 0.028 0.000 2.643 83 D HA 0.020 4.703 4.640 0.072 0.000 0.244 83 D C 0.656 176.924 176.300 -0.052 0.000 1.257 83 D CA 0.014 54.033 54.000 0.032 0.000 0.831 83 D CB 0.578 41.499 40.800 0.202 0.000 1.043 83 D HN 0.072 nan 8.370 nan 0.000 0.488 84 Q N 0.805 120.582 119.800 -0.038 0.000 2.443 84 Q HA -0.131 4.252 4.340 0.072 0.000 0.213 84 Q C 1.062 176.994 176.000 -0.114 0.000 0.982 84 Q CA 0.937 56.708 55.803 -0.053 0.000 0.894 84 Q CB 0.274 28.995 28.738 -0.028 0.000 0.947 84 Q HN 0.430 nan 8.270 nan 0.000 0.480 85 D N -0.860 119.458 120.400 -0.137 0.000 2.371 85 D HA -0.169 4.515 4.640 0.072 0.000 0.221 85 D C 1.028 177.167 176.300 -0.269 0.000 0.986 85 D CA 0.721 54.627 54.000 -0.156 0.000 0.899 85 D CB 0.082 40.809 40.800 -0.122 0.000 0.902 85 D HN 0.358 nan 8.370 nan 0.000 0.530 86 Q N -0.246 119.291 119.800 -0.438 0.000 2.280 86 Q HA 0.221 4.604 4.340 0.072 0.000 0.228 86 Q C 2.419 177.933 176.000 -0.810 0.000 0.857 86 Q CA -0.255 55.045 55.803 -0.838 0.000 0.939 86 Q CB 0.755 28.566 28.738 -1.546 0.000 1.114 86 Q HN 0.275 nan 8.270 nan 0.000 0.514 87 L N 0.901 121.915 121.223 -0.349 0.000 2.081 87 L HA -0.279 4.104 4.340 0.072 0.000 0.212 87 L C 2.521 179.376 176.870 -0.025 0.000 1.080 87 L CA 1.450 56.279 54.840 -0.018 0.000 0.754 87 L CB -0.392 41.708 42.059 0.068 0.000 0.893 87 L HN 0.255 nan 8.230 nan 0.000 0.433 88 Q N 0.118 119.854 119.800 -0.106 0.000 2.050 88 Q HA -0.166 4.217 4.340 0.072 0.000 0.202 88 Q C 2.238 178.198 176.000 -0.067 0.000 0.980 88 Q CA 2.165 57.925 55.803 -0.072 0.000 0.840 88 Q CB -0.310 28.379 28.738 -0.082 0.000 0.898 88 Q HN 0.444 nan 8.270 nan 0.000 0.424 89 A N -0.460 122.269 122.820 -0.152 0.000 1.877 89 A HA -0.180 4.184 4.320 0.072 0.000 0.216 89 A C 1.834 179.457 177.584 0.066 0.000 1.186 89 A CA 1.586 53.558 52.037 -0.108 0.000 0.620 89 A CB -1.194 17.663 19.000 -0.238 0.000 0.822 89 A HN 0.605 nan 8.150 nan 0.000 0.443 90 W N -0.186 121.124 121.300 0.017 0.000 2.355 90 W HA -0.080 4.624 4.660 0.073 0.000 0.309 90 W C 2.258 178.769 176.519 -0.013 0.000 1.206 90 W CA 0.925 58.276 57.345 0.010 0.000 1.284 90 W CB -1.212 28.280 29.460 0.054 0.000 1.145 90 W HN 0.650 nan 8.180 nan 0.000 0.502 91 E N 0.273 120.599 120.200 0.209 0.000 2.118 91 E HA -0.177 4.216 4.350 0.072 0.000 0.195 91 E C 2.131 178.755 176.600 0.040 0.000 0.992 91 E CA 2.078 58.531 56.400 0.088 0.000 0.804 91 E CB -0.091 29.632 29.700 0.039 0.000 0.741 91 E HN -0.030 nan 8.360 nan 0.000 0.458 92 S N 0.405 116.132 115.700 0.045 0.000 2.368 92 S HA -0.180 4.334 4.470 0.072 0.000 0.224 92 S C 1.802 176.485 174.600 0.139 0.000 1.029 92 S CA 1.295 59.532 58.200 0.062 0.000 0.988 92 S CB -0.263 62.962 63.200 0.041 0.000 0.838 92 S HN 0.295 nan 8.310 nan 0.000 0.462 93 E N 1.448 121.726 120.200 0.131 0.000 2.077 93 E HA -0.065 4.329 4.350 0.072 0.000 0.193 93 E C 2.065 178.739 176.600 0.124 0.000 0.989 93 E CA 1.491 57.984 56.400 0.155 0.000 0.800 93 E CB -0.892 28.885 29.700 0.129 0.000 0.746 93 E HN 0.405 nan 8.360 nan 0.000 0.452 94 G N 0.409 109.248 108.800 0.064 0.000 2.402 94 G HA2 -0.209 3.795 3.960 0.072 0.000 0.216 94 G HA3 -0.209 3.795 3.960 0.072 0.000 0.216 94 G C 1.608 176.499 174.900 -0.016 0.000 1.162 94 G CA 0.822 45.928 45.100 0.010 0.000 0.777 94 G HN 0.299 nan 8.290 nan 0.000 0.539 95 L N -0.751 120.473 121.223 0.003 0.000 2.093 95 L HA 0.040 4.424 4.340 0.072 0.000 0.208 95 L C 2.522 179.333 176.870 -0.098 0.000 1.085 95 L CA 0.711 55.550 54.840 -0.002 0.000 0.755 95 L CB -0.351 41.738 42.059 0.050 0.000 0.904 95 L HN 0.231 nan 8.230 nan 0.000 0.435 96 F N 0.670 120.467 119.950 -0.255 0.000 2.102 96 F HA -0.232 4.338 4.527 0.073 0.000 0.298 96 F C 2.670 178.261 175.800 -0.348 0.000 1.105 96 F CA 1.500 59.135 58.000 -0.607 0.000 1.239 96 F CB -0.280 38.499 39.000 -0.368 0.000 0.991 96 F HN 0.038 nan 8.300 nan 0.000 0.474 97 Q N 0.545 120.121 119.800 -0.373 0.000 2.135 97 Q HA -0.174 4.209 4.340 0.072 0.000 0.204 97 Q C 2.522 178.365 176.000 -0.262 0.000 0.981 97 Q CA 1.955 57.568 55.803 -0.316 0.000 0.856 97 Q CB -0.594 28.105 28.738 -0.065 0.000 0.902 97 Q HN 0.533 nan 8.270 nan 0.000 0.425 98 I N 0.750 121.204 120.570 -0.194 0.000 2.202 98 I HA -0.243 3.970 4.170 0.072 0.000 0.242 98 I C 2.337 178.355 176.117 -0.164 0.000 1.091 98 I CA 1.338 62.565 61.300 -0.122 0.000 1.368 98 I CB -0.396 37.561 38.000 -0.072 0.000 1.058 98 I HN 0.159 nan 8.210 nan 0.000 0.410 99 S N 0.183 115.728 115.700 -0.259 0.000 2.469 99 S HA -0.166 4.347 4.470 0.072 0.000 0.238 99 S C 1.666 176.108 174.600 -0.263 0.000 0.998 99 S CA 0.791 58.858 58.200 -0.221 0.000 0.957 99 S CB -0.286 62.746 63.200 -0.281 0.000 0.764 99 S HN 0.475 nan 8.310 nan 0.000 0.514 100 Q N 0.910 120.479 119.800 -0.386 0.000 2.320 100 Q HA 0.194 4.578 4.340 0.072 0.000 0.201 100 Q C -0.266 175.640 176.000 -0.157 0.000 0.910 100 Q CA -0.146 55.468 55.803 -0.315 0.000 0.946 100 Q CB -0.162 28.298 28.738 -0.464 0.000 1.062 100 Q HN 0.570 nan 8.270 nan 0.000 0.503 101 N N 1.021 119.656 118.700 -0.107 0.000 2.725 101 N HA -0.183 4.601 4.740 0.072 0.000 0.249 101 N C 0.099 175.609 175.510 0.000 0.000 1.103 101 N CA 0.879 53.911 53.050 -0.031 0.000 0.707 101 N CB -0.823 37.659 38.487 -0.009 0.000 1.043 101 N HN 0.392 nan 8.380 nan 0.000 0.553 102 K N -0.228 120.160 120.400 -0.020 0.000 2.374 102 K HA 0.194 4.557 4.320 0.072 0.000 0.196 102 K C 0.220 176.891 176.600 0.118 0.000 1.023 102 K CA 0.240 56.561 56.287 0.057 0.000 1.103 102 K CB 1.018 33.528 32.500 0.016 0.000 0.848 102 K HN -0.031 nan 8.250 nan 0.000 0.528 103 V N 1.176 121.141 119.914 0.085 0.000 2.604 103 V HA 0.585 4.748 4.120 0.072 0.000 0.305 103 V C -0.501 175.678 176.094 0.141 0.000 1.043 103 V CA -0.906 61.463 62.300 0.114 0.000 0.888 103 V CB 1.593 33.469 31.823 0.087 0.000 0.995 103 V HN 0.158 nan 8.190 nan 0.000 0.429 104 A N 3.960 126.891 122.820 0.184 0.000 2.479 104 A HA 0.968 5.331 4.320 0.072 0.000 0.296 104 A C -1.325 176.440 177.584 0.302 0.000 1.121 104 A CA -0.652 51.547 52.037 0.270 0.000 0.743 104 A CB 2.190 21.422 19.000 0.387 0.000 1.323 104 A HN 0.625 nan 8.150 nan 0.000 0.415 105 V N 0.755 120.898 119.914 0.381 0.000 2.735 105 V HA 0.577 4.741 4.120 0.072 0.000 0.310 105 V C -0.895 175.531 176.094 0.554 0.000 1.061 105 V CA -0.422 62.124 62.300 0.410 0.000 0.913 105 V CB 1.689 33.687 31.823 0.292 0.000 1.005 105 V HN 0.775 nan 8.190 nan 0.000 0.428 106 L N 5.198 126.701 121.223 0.467 0.000 2.372 106 L HA 0.611 4.994 4.340 0.072 0.000 0.273 106 L C -0.992 175.992 176.870 0.190 0.000 0.989 106 L CA -0.663 54.424 54.840 0.413 0.000 0.841 106 L CB 1.481 43.730 42.059 0.316 0.000 1.225 106 L HN 0.648 nan 8.230 nan 0.000 0.414 107 L N 5.887 127.194 121.223 0.139 0.000 2.290 107 L HA 0.414 4.797 4.340 0.072 0.000 0.284 107 L C -0.895 175.868 176.870 -0.179 0.000 1.078 107 L CA 0.151 54.834 54.840 -0.262 0.000 0.815 107 L CB 0.981 43.040 42.059 0.000 0.000 1.162 107 L HN 0.516 nan 8.230 nan 0.000 0.435 108 L N 6.853 127.934 121.223 -0.237 0.000 2.312 108 L HA 0.440 4.824 4.340 0.072 0.000 0.287 108 L C 0.755 177.550 176.870 -0.124 0.000 1.091 108 L CA -0.016 54.739 54.840 -0.142 0.000 0.846 108 L CB 0.723 42.724 42.059 -0.097 0.000 1.219 108 L HN 0.908 nan 8.230 nan 0.000 0.439 109 A N 2.709 125.469 122.820 -0.100 0.000 2.609 109 A HA 0.463 4.827 4.320 0.072 0.000 0.286 109 A C 0.837 178.395 177.584 -0.043 0.000 1.138 109 A CA -0.028 51.983 52.037 -0.043 0.000 0.960 109 A CB 0.230 19.268 19.000 0.063 0.000 1.208 109 A HN 0.674 nan 8.150 nan 0.000 0.541 110 G N -1.022 107.735 108.800 -0.072 0.000 2.621 110 G HA2 0.487 4.490 3.960 0.072 0.000 0.271 110 G HA3 0.487 4.490 3.960 0.072 0.000 0.271 110 G C 0.872 175.752 174.900 -0.034 0.000 1.236 110 G CA 0.063 45.128 45.100 -0.059 0.000 0.958 110 G HN 1.509 nan 8.290 nan 0.000 0.512 111 G N -1.354 107.434 108.800 -0.021 0.000 2.172 111 G HA2 0.324 4.327 3.960 0.072 0.000 0.244 111 G HA3 0.324 4.327 3.960 0.072 0.000 0.244 111 G C 0.425 175.314 174.900 -0.018 0.000 0.743 111 G CA 1.151 46.245 45.100 -0.011 0.000 1.146 111 G HN 1.362 nan 8.290 nan 0.000 0.327 119 A N 5.035 127.882 122.820 0.046 0.000 2.684 119 A HA 0.654 5.017 4.320 0.072 0.000 0.288 119 A C -0.098 177.550 177.584 0.107 0.000 1.337 119 A CA 0.003 52.066 52.037 0.045 0.000 0.946 119 A CB -0.215 18.819 19.000 0.055 0.000 1.093 119 A HN 1.263 nan 8.150 nan 0.000 0.543 120 Y N -3.090 117.205 120.300 -0.008 0.000 2.598 120 Y HA 0.787 5.324 4.550 -0.022 0.000 0.340 120 Y C -3.115 172.774 175.900 -0.018 0.000 1.038 120 Y CA -3.729 54.359 58.100 -0.020 0.000 1.100 120 Y CB -0.026 38.407 38.460 -0.045 0.000 1.281 120 Y HN -0.049 nan 8.280 nan 0.000 0.488 121 P HA 0.107 nan 4.420 nan 0.000 0.263 121 P C 0.174 177.485 177.300 0.017 0.000 1.195 121 P CA 0.016 63.176 63.100 0.100 0.000 0.762 121 P CB 0.881 32.699 31.700 0.195 0.000 0.799 122 K N 2.677 123.015 120.400 -0.103 0.000 2.211 122 K HA -0.112 4.252 4.320 0.072 0.000 0.204 122 K C 2.024 178.496 176.600 -0.213 0.000 1.047 122 K CA 1.454 57.660 56.287 -0.134 0.000 0.935 122 K CB -0.547 31.866 32.500 -0.145 0.000 0.728 122 K HN 0.660 nan 8.250 nan 0.000 0.452 123 G N 0.399 108.871 108.800 -0.548 0.000 2.535 123 G HA2 -0.202 3.802 3.960 0.072 0.000 0.218 123 G HA3 -0.202 3.802 3.960 0.072 0.000 0.218 123 G C 1.206 175.672 174.900 -0.723 0.000 1.122 123 G CA 0.360 44.744 45.100 -1.193 0.000 0.769 123 G HN 0.248 nan 8.290 nan 0.000 0.549 124 M N -0.899 118.534 119.600 -0.278 0.000 2.556 124 M HA 0.227 4.750 4.480 0.072 0.000 0.245 124 M C 0.288 176.641 176.300 0.088 0.000 1.128 124 M CA -0.296 54.904 55.300 -0.167 0.000 1.069 124 M CB 0.266 32.670 32.600 -0.326 0.000 1.469 124 M HN 0.142 nan 8.290 nan 0.000 0.494 125 Y N 2.499 122.840 120.300 0.070 0.000 2.721 125 Y HA -0.085 4.522 4.550 0.094 0.000 0.329 125 Y C 0.271 176.197 175.900 0.044 0.000 1.211 125 Y CA 0.079 58.242 58.100 0.105 0.000 1.512 125 Y CB 0.226 38.669 38.460 -0.029 0.000 1.249 125 Y HN 0.037 nan 8.280 nan 0.000 0.549 126 D N 4.774 125.242 120.400 0.114 0.000 2.373 126 D HA 0.120 4.804 4.640 0.072 0.000 0.227 126 D C -0.025 176.414 176.300 0.231 0.000 1.091 126 D CA -0.220 53.855 54.000 0.125 0.000 0.840 126 D CB 1.406 42.230 40.800 0.040 0.000 1.060 126 D HN 0.407 nan 8.370 nan 0.000 0.502 127 V N 3.515 123.555 119.914 0.211 0.000 3.573 127 V HA 0.203 4.366 4.120 0.072 0.000 0.270 127 V C 1.690 177.807 176.094 0.038 0.000 1.221 127 V CA 1.115 63.501 62.300 0.144 0.000 1.163 127 V CB -0.513 31.321 31.823 0.017 0.000 0.847 127 V HN 0.977 nan 8.190 nan 0.000 0.468 128 G N 0.115 108.931 108.800 0.028 0.000 2.130 128 G HA2 -0.195 3.809 3.960 0.072 0.000 0.216 128 G HA3 -0.195 3.809 3.960 0.072 0.000 0.216 128 G C 0.048 174.920 174.900 -0.047 0.000 0.999 128 G CA 0.009 45.102 45.100 -0.011 0.000 0.686 128 G HN 0.412 nan 8.290 nan 0.000 0.515 129 L N -0.362 120.837 121.223 -0.040 0.000 2.467 129 L HA 0.200 4.584 4.340 0.072 0.000 0.270 129 L C -0.324 176.532 176.870 -0.022 0.000 1.205 129 L CA -1.566 53.241 54.840 -0.055 0.000 0.828 129 L CB 0.678 42.712 42.059 -0.043 0.000 1.101 129 L HN -0.095 nan 8.230 nan 0.000 0.479 130 P HA -0.176 nan 4.420 nan 0.000 0.217 130 P C 1.275 178.590 177.300 0.024 0.000 1.148 130 P CA 1.276 64.382 63.100 0.009 0.000 0.828 130 P CB 0.216 31.929 31.700 0.022 0.000 0.783 131 S N -2.206 113.512 115.700 0.030 0.000 2.575 131 S HA 0.077 4.590 4.470 0.072 0.000 0.215 131 S C 0.809 175.436 174.600 0.046 0.000 0.966 131 S CA -0.205 58.020 58.200 0.042 0.000 0.911 131 S CB -0.506 62.729 63.200 0.057 0.000 0.780 131 S HN -0.104 nan 8.310 nan 0.000 0.514 132 R N 0.359 120.881 120.500 0.037 0.000 3.875 132 R HA -0.115 4.269 4.340 0.072 0.000 0.321 132 R C -0.659 175.683 176.300 0.070 0.000 1.196 132 R CA 0.907 57.035 56.100 0.048 0.000 0.868 132 R CB -2.763 27.567 30.300 0.050 0.000 1.333 132 R HN 0.616 nan 8.270 nan 0.000 0.522 133 K N 1.365 121.803 120.400 0.063 0.000 2.355 133 K HA 0.115 4.478 4.320 0.072 0.000 0.270 133 K C 1.091 177.731 176.600 0.065 0.000 1.003 133 K CA 0.749 57.078 56.287 0.070 0.000 0.957 133 K CB 0.478 33.009 32.500 0.052 0.000 0.939 133 K HN 0.285 nan 8.250 nan 0.000 0.482 134 T N -0.903 113.699 114.554 0.079 0.000 2.847 134 T HA 0.198 4.592 4.350 0.072 0.000 0.279 134 T C 1.544 176.254 174.700 0.016 0.000 0.984 134 T CA -0.815 61.337 62.100 0.087 0.000 0.988 134 T CB 0.538 69.520 68.868 0.190 0.000 1.040 134 T HN 0.442 nan 8.240 nan 0.000 0.528 135 L N -0.526 120.688 121.223 -0.014 0.000 2.131 135 L HA -0.023 4.361 4.340 0.072 0.000 0.210 135 L C 2.449 179.310 176.870 -0.015 0.000 1.092 135 L CA 1.264 56.075 54.840 -0.048 0.000 0.759 135 L CB -0.709 41.286 42.059 -0.107 0.000 0.903 135 L HN 0.543 nan 8.230 nan 0.000 0.435 136 F N 0.490 120.428 119.950 -0.019 0.000 2.075 136 F HA -0.268 4.300 4.527 0.068 0.000 0.297 136 F C 2.845 178.326 175.800 -0.530 0.000 1.113 136 F CA 1.677 59.621 58.000 -0.094 0.000 1.218 136 F CB -0.797 38.118 39.000 -0.142 0.000 0.984 136 F HN 0.109 nan 8.300 nan 0.000 0.472 137 Q N 0.376 119.782 119.800 -0.657 0.000 2.084 137 Q HA -0.193 4.191 4.340 0.072 0.000 0.202 137 Q C 2.280 178.142 176.000 -0.230 0.000 0.978 137 Q CA 1.898 57.230 55.803 -0.786 0.000 0.844 137 Q CB -0.283 28.247 28.738 -0.346 0.000 0.898 137 Q HN 0.437 nan 8.270 nan 0.000 0.426 138 I N 0.462 120.977 120.570 -0.092 0.000 2.208 138 I HA -0.340 3.873 4.170 0.072 0.000 0.245 138 I C 2.399 178.510 176.117 -0.009 0.000 1.097 138 I CA 1.457 62.748 61.300 -0.015 0.000 1.363 138 I CB -0.334 37.667 38.000 0.001 0.000 1.051 138 I HN 0.362 nan 8.210 nan 0.000 0.413 139 Q N 0.566 120.377 119.800 0.018 0.000 2.079 139 Q HA -0.162 4.222 4.340 0.072 0.000 0.200 139 Q C 2.493 178.375 176.000 -0.196 0.000 0.974 139 Q CA 1.687 57.484 55.803 -0.009 0.000 0.840 139 Q CB -0.278 28.601 28.738 0.236 0.000 0.898 139 Q HN 0.580 nan 8.270 nan 0.000 0.430 140 A N 1.312 124.050 122.820 -0.137 0.000 1.902 140 A HA -0.234 4.130 4.320 0.072 0.000 0.217 140 A C 1.804 179.381 177.584 -0.013 0.000 1.181 140 A CA 1.542 53.518 52.037 -0.102 0.000 0.623 140 A CB -0.387 18.748 19.000 0.226 0.000 0.818 140 A HN 0.324 nan 8.150 nan 0.000 0.443 141 E N -0.608 119.606 120.200 0.024 0.000 2.204 141 E HA -0.130 4.263 4.350 0.072 0.000 0.194 141 E C 2.249 178.899 176.600 0.083 0.000 0.989 141 E CA 0.664 57.108 56.400 0.074 0.000 0.824 141 E CB -0.102 29.649 29.700 0.086 0.000 0.756 141 E HN 0.497 nan 8.360 nan 0.000 0.477 142 R N 0.287 120.826 120.500 0.065 0.000 2.115 142 R HA -0.050 4.333 4.340 0.072 0.000 0.230 142 R C 2.276 178.661 176.300 0.142 0.000 1.111 142 R CA 0.813 57.023 56.100 0.182 0.000 0.976 142 R CB -0.203 30.182 30.300 0.141 0.000 0.870 142 R HN 0.247 nan 8.270 nan 0.000 0.445 143 I N 0.888 121.447 120.570 -0.017 0.000 2.233 143 I HA -0.260 3.953 4.170 0.072 0.000 0.243 143 I C 2.348 178.470 176.117 0.010 0.000 1.093 143 I CA 1.141 62.406 61.300 -0.057 0.000 1.380 143 I CB -0.262 37.615 38.000 -0.205 0.000 1.067 143 I HN 0.092 nan 8.210 nan 0.000 0.413 144 L N 0.713 121.962 121.223 0.044 0.000 2.042 144 L HA -0.262 4.121 4.340 0.072 0.000 0.210 144 L C 2.627 179.538 176.870 0.068 0.000 1.076 144 L CA 1.351 56.235 54.840 0.073 0.000 0.749 144 L CB -0.472 41.648 42.059 0.103 0.000 0.893 144 L HN 0.196 nan 8.230 nan 0.000 0.432 145 K N 0.741 121.189 120.400 0.081 0.000 1.991 145 K HA -0.177 4.186 4.320 0.072 0.000 0.212 145 K C 1.939 178.552 176.600 0.023 0.000 1.049 145 K CA 1.743 58.079 56.287 0.083 0.000 0.932 145 K CB -0.593 32.001 32.500 0.155 0.000 0.717 145 K HN 0.156 nan 8.250 nan 0.000 0.441 146 L N 0.579 121.775 121.223 -0.045 0.000 2.042 146 L HA -0.255 4.128 4.340 0.072 0.000 0.210 146 L C 2.725 179.581 176.870 -0.023 0.000 1.076 146 L CA 1.680 56.449 54.840 -0.119 0.000 0.749 146 L CB -0.526 41.412 42.059 -0.201 0.000 0.893 146 L HN 0.378 nan 8.230 nan 0.000 0.432 147 Q N -0.458 119.347 119.800 0.008 0.000 2.096 147 Q HA -0.272 4.111 4.340 0.072 0.000 0.204 147 Q C 2.284 178.317 176.000 0.056 0.000 0.982 147 Q CA 1.699 57.522 55.803 0.032 0.000 0.850 147 Q CB -0.128 28.635 28.738 0.041 0.000 0.901 147 Q HN 0.599 nan 8.270 nan 0.000 0.422 148 Q N -0.370 119.465 119.800 0.058 0.000 2.119 148 Q HA -0.101 4.282 4.340 0.072 0.000 0.201 148 Q C 2.198 178.253 176.000 0.091 0.000 0.972 148 Q CA 1.215 57.059 55.803 0.070 0.000 0.847 148 Q CB 0.083 28.861 28.738 0.066 0.000 0.903 148 Q HN 0.214 nan 8.270 nan 0.000 0.433 149 V N 1.081 121.056 119.914 0.100 0.000 2.427 149 V HA -0.243 3.921 4.120 0.072 0.000 0.248 149 V C 2.277 178.550 176.094 0.298 0.000 1.051 149 V CA 1.692 64.103 62.300 0.185 0.000 1.048 149 V CB -0.879 31.029 31.823 0.142 0.000 0.666 149 V HN 0.370 nan 8.190 nan 0.000 0.456 150 A N -0.315 122.628 122.820 0.205 0.000 1.877 150 A HA -0.283 4.080 4.320 0.072 0.000 0.216 150 A C 2.303 180.079 177.584 0.321 0.000 1.186 150 A CA 2.081 54.281 52.037 0.271 0.000 0.620 150 A CB -0.496 18.578 19.000 0.125 0.000 0.822 150 A HN 0.610 nan 8.150 nan 0.000 0.443 151 E N -0.072 120.243 120.200 0.192 0.000 2.072 151 E HA -0.202 4.192 4.350 0.072 0.000 0.191 151 E C 1.960 178.633 176.600 0.122 0.000 0.985 151 E CA 1.280 57.770 56.400 0.150 0.000 0.801 151 E CB -0.110 29.646 29.700 0.093 0.000 0.750 151 E HN 0.579 nan 8.360 nan 0.000 0.452 152 K N -0.366 120.086 120.400 0.087 0.000 2.063 152 K HA -0.184 4.179 4.320 0.072 0.000 0.208 152 K C 2.016 178.555 176.600 -0.101 0.000 1.048 152 K CA 1.557 57.821 56.287 -0.037 0.000 0.928 152 K CB -0.245 32.185 32.500 -0.116 0.000 0.713 152 K HN 0.300 nan 8.250 nan 0.000 0.442 153 Y N -1.395 118.881 120.300 -0.041 0.000 2.475 153 Y HA -0.085 4.508 4.550 0.072 0.000 0.289 153 Y C 1.119 176.733 175.900 -0.476 0.000 1.121 153 Y CA 0.804 58.762 58.100 -0.237 0.000 1.257 153 Y CB 0.255 38.541 38.460 -0.290 0.000 1.026 153 Y HN 0.082 nan 8.280 nan 0.000 0.555 154 Y N -2.176 118.240 120.300 0.194 0.000 2.527 154 Y HA 0.378 4.972 4.550 0.072 0.000 0.247 154 Y C 1.824 177.781 175.900 0.094 0.000 1.138 154 Y CA 0.091 58.281 58.100 0.150 0.000 1.228 154 Y CB 1.015 39.576 38.460 0.169 0.000 1.252 154 Y HN 0.052 nan 8.280 nan 0.000 0.531 155 G N 1.072 109.966 108.800 0.156 0.000 2.396 155 G HA2 -0.383 3.620 3.960 0.072 0.000 0.242 155 G HA3 -0.383 3.620 3.960 0.072 0.000 0.242 155 G C 0.150 175.108 174.900 0.097 0.000 1.069 155 G CA 0.456 45.617 45.100 0.101 0.000 0.633 155 G HN 0.483 nan 8.290 nan 0.000 0.517 156 N N 0.513 119.285 118.700 0.120 0.000 2.508 156 N HA 0.539 5.323 4.740 0.072 0.000 0.285 156 N C -0.105 175.447 175.510 0.070 0.000 1.144 156 N CA -0.590 52.509 53.050 0.082 0.000 0.978 156 N CB 1.015 39.544 38.487 0.070 0.000 1.180 156 N HN 0.376 nan 8.380 nan 0.000 0.484 157 K N 0.085 120.516 120.400 0.051 0.000 2.319 157 K HA 0.312 4.676 4.320 0.072 0.000 0.265 157 K C -0.427 176.195 176.600 0.038 0.000 1.000 157 K CA -0.284 56.030 56.287 0.046 0.000 0.943 157 K CB 0.138 32.661 32.500 0.038 0.000 0.950 157 K HN 0.920 nan 8.250 nan 0.000 0.485 158 C N 0.820 120.142 119.300 0.036 0.000 3.288 158 C HA 0.652 5.156 4.460 0.072 0.000 0.318 158 C C -1.236 173.770 174.990 0.027 0.000 1.356 158 C CA -1.237 57.794 59.018 0.022 0.000 1.359 158 C CB 0.675 28.419 27.740 0.007 0.000 1.688 158 C HN 0.541 nan 8.230 nan 0.000 0.467 159 I N 1.734 122.318 120.570 0.023 0.000 2.498 159 I HA 0.465 4.679 4.170 0.072 0.000 0.290 159 I C -0.616 175.527 176.117 0.042 0.000 1.032 159 I CA -0.790 60.531 61.300 0.036 0.000 1.073 159 I CB 1.810 39.832 38.000 0.036 0.000 1.251 159 I HN 0.727 nan 8.210 nan 0.000 0.426 160 I N 7.579 128.181 120.570 0.052 0.000 2.388 160 I HA 0.256 4.470 4.170 0.072 0.000 0.281 160 I C -2.216 173.959 176.117 0.097 0.000 1.046 160 I CA -1.669 59.673 61.300 0.071 0.000 1.187 160 I CB 1.427 39.456 38.000 0.048 0.000 1.351 160 I HN 0.197 nan 8.210 nan 0.000 0.472 161 P HA -0.080 nan 4.420 nan 0.000 0.269 161 P C -1.067 176.338 177.300 0.174 0.000 1.209 161 P CA -0.060 63.081 63.100 0.069 0.000 0.776 161 P CB 0.394 32.086 31.700 -0.013 0.000 0.876 162 W N 4.962 126.199 121.300 -0.106 0.000 2.338 162 W HA 0.354 5.057 4.660 0.073 0.000 0.315 162 W C -1.607 174.830 176.519 -0.138 0.000 1.005 162 W CA -1.085 56.263 57.345 0.005 0.000 1.380 162 W CB -0.147 29.363 29.460 0.083 0.000 1.235 162 W HN 0.315 nan 8.180 nan 0.000 0.409 163 Y N 6.371 126.884 120.300 0.356 0.000 2.350 163 Y HA 0.408 5.001 4.550 0.072 0.000 0.340 163 Y C 0.554 176.508 175.900 0.089 0.000 1.006 163 Y CA -0.260 57.961 58.100 0.201 0.000 1.166 163 Y CB 0.801 39.440 38.460 0.298 0.000 1.168 163 Y HN 0.080 nan 8.280 nan 0.000 0.502 164 I N 5.298 125.830 120.570 -0.063 0.000 2.411 164 I HA 0.291 4.504 4.170 0.072 0.000 0.284 164 I C -0.501 175.393 176.117 -0.372 0.000 1.012 164 I CA -0.638 60.505 61.300 -0.262 0.000 1.119 164 I CB 1.374 39.024 38.000 -0.582 0.000 1.261 164 I HN 0.557 nan 8.210 nan 0.000 0.448 165 M N 6.479 125.755 119.600 -0.540 0.000 2.108 165 M HA 0.336 4.860 4.480 0.072 0.000 0.354 165 M C -0.432 175.619 176.300 -0.414 0.000 1.229 165 M CA 0.404 55.130 55.300 -0.956 0.000 1.081 165 M CB 1.031 33.099 32.600 -0.885 0.000 1.606 165 M HN 0.611 nan 8.290 nan 0.000 0.467 166 T N 2.393 116.749 114.554 -0.330 0.000 2.910 166 T HA 0.671 5.064 4.350 0.072 0.000 0.287 166 T C -0.545 174.089 174.700 -0.110 0.000 1.050 166 T CA -0.593 61.425 62.100 -0.136 0.000 1.011 166 T CB 1.396 70.228 68.868 -0.059 0.000 1.195 166 T HN 0.829 nan 8.240 nan 0.000 0.540 167 S N 0.152 115.819 115.700 -0.056 0.000 2.687 167 S HA 0.553 5.067 4.470 0.072 0.000 0.283 167 S C 1.638 176.224 174.600 -0.023 0.000 1.170 167 S CA -0.151 58.028 58.200 -0.035 0.000 1.008 167 S CB 0.978 64.166 63.200 -0.019 0.000 1.026 167 S HN 0.934 nan 8.310 nan 0.000 0.541 168 G N 1.663 110.457 108.800 -0.010 0.000 2.476 168 G HA2 -0.311 3.693 3.960 0.072 0.000 0.218 168 G HA3 -0.311 3.693 3.960 0.072 0.000 0.218 168 G C 1.528 176.424 174.900 -0.006 0.000 1.164 168 G CA 1.060 46.158 45.100 -0.005 0.000 0.768 168 G HN 0.958 nan 8.290 nan 0.000 0.560 169 R N 0.166 120.666 120.500 -0.000 0.000 2.159 169 R HA -0.060 4.323 4.340 0.072 0.000 0.237 169 R C 1.978 178.281 176.300 0.004 0.000 1.131 169 R CA 1.965 58.068 56.100 0.005 0.000 0.982 169 R CB -0.912 29.394 30.300 0.011 0.000 0.868 169 R HN 0.449 nan 8.270 nan 0.000 0.453 170 T N -3.425 111.129 114.554 -0.001 0.000 3.044 170 T HA 0.188 4.581 4.350 0.072 0.000 0.260 170 T C 1.372 176.052 174.700 -0.033 0.000 1.019 170 T CA -0.163 61.939 62.100 0.004 0.000 0.921 170 T CB 0.367 69.254 68.868 0.031 0.000 1.053 170 T HN 0.084 nan 8.240 nan 0.000 0.533 171 M N 2.574 122.139 119.600 -0.058 0.000 2.084 171 M HA -0.029 4.495 4.480 0.072 0.000 0.259 171 M C 2.006 178.198 176.300 -0.181 0.000 1.072 171 M CA 1.879 57.107 55.300 -0.119 0.000 1.107 171 M CB -0.546 32.004 32.600 -0.083 0.000 1.299 171 M HN 0.043 nan 8.290 nan 0.000 0.413 172 E N -0.229 119.899 120.200 -0.120 0.000 2.058 172 E HA -0.188 4.206 4.350 0.072 0.000 0.194 172 E C 2.271 178.809 176.600 -0.103 0.000 0.997 172 E CA 1.721 58.049 56.400 -0.120 0.000 0.801 172 E CB -1.143 28.517 29.700 -0.067 0.000 0.746 172 E HN 0.674 nan 8.360 nan 0.000 0.450 173 S N 0.102 115.771 115.700 -0.051 0.000 2.382 173 S HA -0.148 4.366 4.470 0.072 0.000 0.228 173 S C 2.053 176.668 174.600 0.025 0.000 1.027 173 S CA 1.885 60.086 58.200 0.000 0.000 0.991 173 S CB -0.283 62.932 63.200 0.026 0.000 0.823 173 S HN 0.233 nan 8.310 nan 0.000 0.469 174 T N 2.044 116.574 114.554 -0.041 0.000 2.746 174 T HA -0.024 4.369 4.350 0.072 0.000 0.267 174 T C 1.823 176.403 174.700 -0.200 0.000 1.039 174 T CA 1.381 63.457 62.100 -0.041 0.000 1.142 174 T CB -0.239 68.555 68.868 -0.124 0.000 0.866 174 T HN 0.489 nan 8.240 nan 0.000 0.444 175 K N 0.801 120.899 120.400 -0.503 0.000 2.057 175 K HA -0.141 4.223 4.320 0.072 0.000 0.207 175 K C 2.419 178.885 176.600 -0.223 0.000 1.049 175 K CA 1.408 57.328 56.287 -0.613 0.000 0.931 175 K CB -0.134 32.025 32.500 -0.568 0.000 0.714 175 K HN 0.450 nan 8.250 nan 0.000 0.440 176 E N 0.461 120.599 120.200 -0.104 0.000 2.072 176 E HA -0.197 4.196 4.350 0.072 0.000 0.191 176 E C 1.849 178.456 176.600 0.012 0.000 0.985 176 E CA 0.864 57.237 56.400 -0.045 0.000 0.801 176 E CB -0.137 29.555 29.700 -0.013 0.000 0.750 176 E HN 0.220 nan 8.360 nan 0.000 0.452 177 F N 0.045 119.988 119.950 -0.012 0.000 2.126 177 F HA -0.207 4.366 4.527 0.076 0.000 0.299 177 F C 1.629 177.448 175.800 0.032 0.000 1.096 177 F CA 1.447 59.497 58.000 0.084 0.000 1.255 177 F CB -0.193 38.921 39.000 0.191 0.000 0.997 177 F HN 0.070 nan 8.300 nan 0.000 0.479 178 F N 0.050 119.874 119.950 -0.210 0.000 2.206 178 F HA -0.124 4.444 4.527 0.068 0.000 0.298 178 F C 2.547 177.809 175.800 -0.898 0.000 1.090 178 F CA 1.679 59.342 58.000 -0.561 0.000 1.323 178 F CB -1.336 37.419 39.000 -0.409 0.000 1.028 178 F HN -0.161 nan 8.300 nan 0.000 0.492 179 T N -0.089 114.168 114.554 -0.494 0.000 2.746 179 T HA -0.153 4.241 4.350 0.072 0.000 0.267 179 T C 2.065 176.563 174.700 -0.335 0.000 1.039 179 T CA 1.067 62.916 62.100 -0.419 0.000 1.142 179 T CB -0.109 68.660 68.868 -0.164 0.000 0.866 179 T HN 0.017 nan 8.240 nan 0.000 0.444 180 K N 0.849 121.043 120.400 -0.344 0.000 2.152 180 K HA -0.084 4.280 4.320 0.072 0.000 0.206 180 K C 1.457 177.706 176.600 -0.585 0.000 1.048 180 K CA 1.408 57.447 56.287 -0.414 0.000 0.933 180 K CB -0.406 31.824 32.500 -0.451 0.000 0.721 180 K HN 0.535 nan 8.250 nan 0.000 0.447 181 H N 0.636 119.321 119.070 -0.641 0.000 2.517 181 H HA 0.147 4.744 4.556 0.068 0.000 0.282 181 H C -0.224 174.765 175.328 -0.565 0.000 1.023 181 H CA -0.166 55.465 56.048 -0.696 0.000 1.169 181 H CB 0.361 29.413 29.762 -1.183 0.000 1.454 181 H HN -0.028 nan 8.280 nan 0.000 0.556 182 K N -0.322 119.897 120.400 -0.301 0.000 3.069 182 K HA -0.279 4.085 4.320 0.072 0.000 0.267 182 K C -0.694 175.978 176.600 0.120 0.000 1.082 182 K CA 0.835 57.103 56.287 -0.032 0.000 0.782 182 K CB -2.745 29.758 32.500 0.005 0.000 1.230 182 K HN 0.708 nan 8.250 nan 0.000 0.488 183 Y N -1.776 118.395 120.300 -0.214 0.000 4.409 183 Y HA -0.329 4.267 4.550 0.077 0.000 0.228 183 Y C 0.800 176.735 175.900 0.058 0.000 1.108 183 Y CA 1.202 59.282 58.100 -0.033 0.000 1.955 183 Y CB -2.865 35.711 38.460 0.194 0.000 1.615 183 Y HN 0.331 nan 8.280 nan 0.000 0.665 184 F N -1.964 118.073 119.950 0.144 0.000 3.069 184 F HA -0.241 4.327 4.527 0.067 0.000 0.285 184 F C 1.600 177.498 175.800 0.163 0.000 0.827 184 F CA 1.677 59.751 58.000 0.123 0.000 1.108 184 F CB -1.511 37.548 39.000 0.099 0.000 1.252 184 F HN 0.614 nan 8.300 nan 0.000 0.483 185 G N -1.007 107.955 108.800 0.270 0.000 2.194 185 G HA2 -0.279 3.725 3.960 0.072 0.000 0.236 185 G HA3 -0.279 3.725 3.960 0.072 0.000 0.236 185 G C 0.196 175.226 174.900 0.217 0.000 0.987 185 G CA -0.025 45.204 45.100 0.214 0.000 0.635 185 G HN 0.449 nan 8.290 nan 0.000 0.520 186 L N 0.151 121.553 121.223 0.298 0.000 2.469 186 L HA 0.568 4.951 4.340 0.072 0.000 0.253 186 L C 0.727 177.706 176.870 0.182 0.000 1.143 186 L CA -0.814 54.184 54.840 0.265 0.000 0.804 186 L CB 0.752 43.046 42.059 0.392 0.000 1.214 186 L HN -0.013 nan 8.230 nan 0.000 0.476 187 K N 1.021 121.476 120.400 0.092 0.000 2.185 187 K HA 0.147 4.510 4.320 0.072 0.000 0.269 187 K C 0.500 177.008 176.600 -0.152 0.000 0.987 187 K CA -0.703 55.555 56.287 -0.049 0.000 0.865 187 K CB 1.877 34.361 32.500 -0.027 0.000 1.090 187 K HN 0.348 nan 8.250 nan 0.000 0.450 188 K N 3.429 123.535 120.400 -0.491 0.000 2.089 188 K HA -0.287 4.076 4.320 0.072 0.000 0.210 188 K C 1.330 177.810 176.600 -0.200 0.000 1.048 188 K CA 1.897 57.838 56.287 -0.577 0.000 0.926 188 K CB 0.096 32.110 32.500 -0.811 0.000 0.714 188 K HN 0.746 nan 8.250 nan 0.000 0.448 189 E N 0.032 120.139 120.200 -0.154 0.000 2.169 189 E HA -0.193 4.201 4.350 0.072 0.000 0.202 189 E C 0.842 177.402 176.600 -0.067 0.000 1.016 189 E CA 1.509 57.860 56.400 -0.081 0.000 0.817 189 E CB 0.064 29.728 29.700 -0.060 0.000 0.736 189 E HN 0.385 nan 8.360 nan 0.000 0.462 190 N N -0.425 118.243 118.700 -0.054 0.000 2.203 190 N HA 0.062 4.845 4.740 0.072 0.000 0.207 190 N C -0.996 174.484 175.510 -0.050 0.000 1.130 190 N CA 0.102 53.127 53.050 -0.040 0.000 0.861 190 N CB 1.546 40.046 38.487 0.020 0.000 1.005 190 N HN -0.088 nan 8.380 nan 0.000 0.507 191 V N 2.113 121.978 119.914 -0.082 0.000 2.384 191 V HA 0.412 4.576 4.120 0.072 0.000 0.287 191 V C -0.375 175.488 176.094 -0.384 0.000 1.020 191 V CA -0.672 61.510 62.300 -0.196 0.000 0.850 191 V CB 1.460 33.200 31.823 -0.140 0.000 0.987 191 V HN -0.070 nan 8.190 nan 0.000 0.436 192 I N 5.781 126.060 120.570 -0.484 0.000 2.382 192 I HA 0.449 4.662 4.170 0.072 0.000 0.285 192 I C -0.453 175.526 176.117 -0.229 0.000 1.007 192 I CA -0.037 61.084 61.300 -0.298 0.000 1.142 192 I CB 1.031 38.887 38.000 -0.240 0.000 1.289 192 I HN 0.320 nan 8.210 nan 0.000 0.453 193 F N 7.198 127.149 119.950 0.001 0.000 2.404 193 F HA 0.638 5.209 4.527 0.073 0.000 0.345 193 F C 0.082 175.978 175.800 0.159 0.000 1.110 193 F CA -0.454 57.529 58.000 -0.029 0.000 1.130 193 F CB 0.821 39.733 39.000 -0.147 0.000 1.129 193 F HN 0.360 nan 8.300 nan 0.000 0.500 194 F N 0.789 120.824 119.950 0.142 0.000 2.626 194 F HA 0.589 5.162 4.527 0.076 0.000 0.311 194 F C -1.355 174.487 175.800 0.070 0.000 1.088 194 F CA -1.297 56.761 58.000 0.096 0.000 0.949 194 F CB 1.445 40.496 39.000 0.084 0.000 1.322 194 F HN 0.516 nan 8.300 nan 0.000 0.461 195 Q N 1.766 121.637 119.800 0.119 0.000 2.257 195 Q HA 0.427 4.810 4.340 0.072 0.000 0.262 195 Q C -1.200 174.818 176.000 0.031 0.000 0.997 195 Q CA -0.982 54.809 55.803 -0.019 0.000 0.873 195 Q CB 2.511 31.257 28.738 0.014 0.000 1.312 195 Q HN 0.888 nan 8.270 nan 0.000 0.450 196 Q N 0.586 120.360 119.800 -0.044 0.000 2.354 196 Q HA 0.391 4.774 4.340 0.072 0.000 0.244 196 Q C -0.183 175.834 176.000 0.028 0.000 0.969 196 Q CA -0.038 55.763 55.803 -0.005 0.000 0.885 196 Q CB 1.000 29.710 28.738 -0.046 0.000 1.241 196 Q HN 0.857 nan 8.270 nan 0.000 0.461 197 G N 1.705 110.531 108.800 0.044 0.000 2.557 197 G HA2 0.502 4.505 3.960 0.072 0.000 0.292 197 G HA3 0.502 4.505 3.960 0.072 0.000 0.292 197 G C -0.591 174.331 174.900 0.036 0.000 1.237 197 G CA -0.502 44.626 45.100 0.047 0.000 0.978 197 G HN 0.585 nan 8.290 nan 0.000 0.498 198 M N -0.673 118.950 119.600 0.037 0.000 2.691 198 M HA 0.555 5.079 4.480 0.072 0.000 0.293 198 M C -1.150 175.171 176.300 0.036 0.000 1.259 198 M CA -0.536 54.782 55.300 0.030 0.000 0.827 198 M CB 2.511 35.125 32.600 0.022 0.000 1.753 198 M HN 0.206 nan 8.290 nan 0.000 0.465 199 L N 1.985 123.223 121.223 0.025 0.000 2.434 199 L HA 0.595 4.978 4.340 0.072 0.000 0.260 199 L C -2.479 174.400 176.870 0.015 0.000 0.983 199 L CA -1.737 53.117 54.840 0.022 0.000 0.820 199 L CB 3.050 45.102 42.059 -0.011 0.000 1.361 199 L HN 0.368 nan 8.230 nan 0.000 0.410 200 P HA 0.248 nan 4.420 nan 0.000 0.281 200 P C -0.955 176.356 177.300 0.019 0.000 1.249 200 P CA -0.385 62.730 63.100 0.026 0.000 0.810 200 P CB 1.628 33.351 31.700 0.038 0.000 1.008 201 A N 3.566 126.395 122.820 0.016 0.000 2.351 201 A HA 0.602 4.966 4.320 0.072 0.000 0.257 201 A C 0.147 177.723 177.584 -0.014 0.000 1.087 201 A CA -0.191 51.846 52.037 -0.001 0.000 0.798 201 A CB -0.116 18.880 19.000 -0.007 0.000 1.033 201 A HN 0.577 nan 8.150 nan 0.000 0.488 202 M N 1.556 121.134 119.600 -0.035 0.000 2.378 202 M HA 0.283 4.806 4.480 0.072 0.000 0.289 202 M C 0.151 176.355 176.300 -0.161 0.000 1.136 202 M CA -0.380 54.875 55.300 -0.076 0.000 0.917 202 M CB 2.598 35.180 32.600 -0.031 0.000 1.669 202 M HN 0.849 nan 8.290 nan 0.000 0.461 203 S N 0.924 116.472 115.700 -0.254 0.000 2.617 203 S HA 0.346 4.860 4.470 0.072 0.000 0.259 203 S C 0.639 175.104 174.600 -0.225 0.000 1.301 203 S CA -0.442 57.527 58.200 -0.385 0.000 0.984 203 S CB 0.209 63.197 63.200 -0.354 0.000 0.954 203 S HN 0.637 nan 8.310 nan 0.000 0.572 204 F N 1.054 121.042 119.950 0.063 0.000 2.494 204 F HA -0.052 4.519 4.527 0.073 0.000 0.298 204 F C 1.795 177.681 175.800 0.143 0.000 1.106 204 F CA 0.572 58.670 58.000 0.163 0.000 1.452 204 F CB -0.378 38.690 39.000 0.113 0.000 1.085 204 F HN 0.612 nan 8.300 nan 0.000 0.569 205 D N -1.067 119.390 120.400 0.095 0.000 2.339 205 D HA 0.135 4.818 4.640 0.072 0.000 0.217 205 D C 1.775 177.935 176.300 -0.234 0.000 1.050 205 D CA 0.816 54.810 54.000 -0.009 0.000 0.856 205 D CB -0.122 40.632 40.800 -0.077 0.000 0.922 205 D HN 0.222 nan 8.370 nan 0.000 0.518 206 G N 0.023 108.452 108.800 -0.617 0.000 2.157 206 G HA2 -0.271 3.733 3.960 0.072 0.000 0.239 206 G HA3 -0.271 3.733 3.960 0.072 0.000 0.239 206 G C 0.014 174.484 174.900 -0.716 0.000 0.982 206 G CA -0.065 44.196 45.100 -1.398 0.000 0.650 206 G HN 0.423 nan 8.290 nan 0.000 0.527 207 K N 0.064 120.200 120.400 -0.440 0.000 2.130 207 K HA 0.633 4.996 4.320 0.072 0.000 0.268 207 K C 0.677 177.213 176.600 -0.106 0.000 0.983 207 K CA -0.845 55.290 56.287 -0.253 0.000 0.893 207 K CB 1.596 33.816 32.500 -0.466 0.000 1.066 207 K HN 0.228 nan 8.250 nan 0.000 0.450 208 I N 3.178 123.811 120.570 0.106 0.000 2.692 208 I HA 0.030 4.243 4.170 0.072 0.000 0.284 208 I C 0.333 176.561 176.117 0.187 0.000 1.159 208 I CA -0.042 61.326 61.300 0.113 0.000 1.423 208 I CB 0.403 38.486 38.000 0.138 0.000 1.380 208 I HN 0.348 nan 8.210 nan 0.000 0.580 209 I N 6.328 126.947 120.570 0.082 0.000 2.396 209 I HA 0.243 4.457 4.170 0.072 0.000 0.292 209 I C -0.243 175.948 176.117 0.124 0.000 0.999 209 I CA -0.357 60.995 61.300 0.086 0.000 1.310 209 I CB 0.948 38.950 38.000 0.003 0.000 1.404 209 I HN 0.319 nan 8.210 nan 0.000 0.496 210 L N 5.988 127.315 121.223 0.175 0.000 2.292 210 L HA 0.261 4.644 4.340 0.072 0.000 0.284 210 L C 1.242 178.196 176.870 0.140 0.000 1.065 210 L CA -0.022 54.908 54.840 0.150 0.000 0.806 210 L CB 1.473 43.644 42.059 0.188 0.000 1.175 210 L HN 0.689 nan 8.230 nan 0.000 0.431 211 E N 1.435 121.688 120.200 0.089 0.000 2.076 211 E HA -0.026 4.367 4.350 0.072 0.000 0.190 211 E C 0.112 176.725 176.600 0.022 0.000 0.979 211 E CA 0.853 57.292 56.400 0.064 0.000 0.807 211 E CB 0.611 30.337 29.700 0.044 0.000 0.761 211 E HN 0.505 nan 8.360 nan 0.000 0.454 212 E N -0.960 119.241 120.200 0.002 0.000 2.433 212 E HA 0.194 4.588 4.350 0.072 0.000 0.273 212 E C -0.026 176.513 176.600 -0.102 0.000 0.950 212 E CA -0.517 55.842 56.400 -0.069 0.000 0.796 212 E CB 1.143 30.807 29.700 -0.060 0.000 1.330 212 E HN -0.070 nan 8.360 nan 0.000 0.455 213 K N 0.766 121.004 120.400 -0.270 0.000 2.360 213 K HA -0.131 4.232 4.320 0.072 0.000 0.201 213 K C 0.963 177.540 176.600 -0.039 0.000 1.046 213 K CA 1.342 57.387 56.287 -0.403 0.000 0.940 213 K CB 0.061 32.167 32.500 -0.657 0.000 0.748 213 K HN 0.310 nan 8.250 nan 0.000 0.465 214 N N 0.042 118.731 118.700 -0.018 0.000 2.241 214 N HA 0.022 4.805 4.740 0.072 0.000 0.238 214 N C -0.797 174.750 175.510 0.062 0.000 1.244 214 N CA -0.227 52.855 53.050 0.054 0.000 0.880 214 N CB 0.612 39.113 38.487 0.024 0.000 1.179 214 N HN -0.119 nan 8.380 nan 0.000 0.513 215 K N 0.426 120.855 120.400 0.050 0.000 2.535 215 K HA 0.395 4.758 4.320 0.072 0.000 0.250 215 K C -1.431 175.205 176.600 0.061 0.000 0.948 215 K CA -0.554 55.764 56.287 0.052 0.000 0.796 215 K CB 2.208 34.727 32.500 0.031 0.000 1.216 215 K HN -0.136 nan 8.250 nan 0.000 0.432 216 V N 3.182 123.135 119.914 0.065 0.000 2.572 216 V HA 0.130 4.293 4.120 0.072 0.000 0.291 216 V C 0.195 176.322 176.094 0.055 0.000 1.039 216 V CA -0.283 62.057 62.300 0.066 0.000 1.055 216 V CB 1.361 33.224 31.823 0.066 0.000 0.969 216 V HN 0.868 nan 8.190 nan 0.000 0.482 217 S N 7.187 122.922 115.700 0.059 0.000 2.466 217 S HA 0.291 4.805 4.470 0.072 0.000 0.286 217 S C -0.246 174.377 174.600 0.038 0.000 1.221 217 S CA -0.466 57.763 58.200 0.049 0.000 1.091 217 S CB -0.421 62.811 63.200 0.054 0.000 0.956 217 S HN 0.529 nan 8.310 nan 0.000 0.501 218 M N 3.638 123.257 119.600 0.032 0.000 2.598 218 M HA 0.756 5.279 4.480 0.072 0.000 0.317 218 M C -0.185 176.128 176.300 0.023 0.000 1.179 218 M CA -0.666 54.649 55.300 0.026 0.000 0.936 218 M CB 1.572 34.187 32.600 0.025 0.000 1.713 218 M HN 0.704 nan 8.290 nan 0.000 0.460 219 A N 2.662 125.494 122.820 0.020 0.000 2.606 219 A HA 0.899 5.262 4.320 0.072 0.000 0.293 219 A C -2.898 174.697 177.584 0.018 0.000 1.082 219 A CA -1.416 50.632 52.037 0.019 0.000 0.685 219 A CB 1.392 20.404 19.000 0.021 0.000 1.284 219 A HN 0.488 nan 8.150 nan 0.000 0.408 220 P HA 0.107 nan 4.420 nan 0.000 0.266 220 P C -0.470 176.844 177.300 0.022 0.000 1.195 220 P CA 0.362 63.472 63.100 0.016 0.000 0.768 220 P CB 0.436 32.142 31.700 0.009 0.000 0.838 221 D N 1.641 122.057 120.400 0.027 0.000 2.344 221 D HA 0.206 4.889 4.640 0.072 0.000 0.242 221 D C 0.796 177.120 176.300 0.041 0.000 1.159 221 D CA -0.108 53.915 54.000 0.037 0.000 0.859 221 D CB -0.904 39.930 40.800 0.057 0.000 0.925 221 D HN 0.548 nan 8.370 nan 0.000 0.510 222 G N 1.440 110.265 108.800 0.041 0.000 2.712 222 G HA2 -0.250 3.754 3.960 0.072 0.000 0.686 222 G HA3 -0.250 3.754 3.960 0.072 0.000 0.686 222 G C 0.481 175.401 174.900 0.033 0.000 1.321 222 G CA -0.299 44.841 45.100 0.068 0.000 0.813 222 G HN 0.296 nan 8.290 nan 0.000 0.599 223 N N -0.158 118.561 118.700 0.032 0.000 2.519 223 N HA 0.043 4.827 4.740 0.072 0.000 0.186 223 N C 2.015 177.485 175.510 -0.066 0.000 1.062 223 N CA 2.220 55.254 53.050 -0.026 0.000 0.910 223 N CB -0.324 38.143 38.487 -0.033 0.000 0.958 223 N HN 1.329 nan 8.380 nan 0.000 0.445 224 G N -0.666 108.120 108.800 -0.023 0.000 2.744 224 G HA2 0.051 4.054 3.960 0.072 0.000 0.211 224 G HA3 0.051 4.054 3.960 0.072 0.000 0.211 224 G C 1.242 176.106 174.900 -0.060 0.000 1.143 224 G CA 0.228 45.312 45.100 -0.027 0.000 0.788 224 G HN 0.476 nan 8.290 nan 0.000 0.534 225 G N 0.683 109.451 108.800 -0.054 0.000 2.848 225 G HA2 0.058 4.062 3.960 0.072 0.000 0.208 225 G HA3 0.058 4.062 3.960 0.072 0.000 0.208 225 G C 1.511 176.369 174.900 -0.070 0.000 1.152 225 G CA 0.522 45.606 45.100 -0.026 0.000 0.789 225 G HN 0.403 nan 8.290 nan 0.000 0.531 226 L N -0.448 120.642 121.223 -0.221 0.000 2.042 226 L HA -0.063 4.321 4.340 0.072 0.000 0.210 226 L C 2.482 179.197 176.870 -0.259 0.000 1.076 226 L CA 1.722 56.419 54.840 -0.238 0.000 0.749 226 L CB -0.662 41.128 42.059 -0.449 0.000 0.893 226 L HN 0.356 nan 8.230 nan 0.000 0.432 227 Y N -0.278 120.034 120.300 0.020 0.000 2.145 227 Y HA -0.215 4.379 4.550 0.074 0.000 0.286 227 Y C 2.802 178.688 175.900 -0.024 0.000 1.145 227 Y CA 1.633 59.708 58.100 -0.041 0.000 1.148 227 Y CB -0.407 38.005 38.460 -0.081 0.000 0.981 227 Y HN 0.102 nan 8.280 nan 0.000 0.507 228 R N -0.100 120.467 120.500 0.112 0.000 2.115 228 R HA -0.097 4.286 4.340 0.072 0.000 0.230 228 R C 2.475 178.815 176.300 0.067 0.000 1.111 228 R CA 0.904 57.053 56.100 0.082 0.000 0.976 228 R CB -0.397 29.958 30.300 0.092 0.000 0.870 228 R HN 0.351 nan 8.270 nan 0.000 0.445 229 A N 0.865 123.738 122.820 0.089 0.000 1.898 229 A HA -0.102 4.262 4.320 0.072 0.000 0.216 229 A C 2.073 179.694 177.584 0.061 0.000 1.181 229 A CA 0.970 53.103 52.037 0.161 0.000 0.620 229 A CB -0.438 18.752 19.000 0.317 0.000 0.819 229 A HN 0.179 nan 8.150 nan 0.000 0.442 230 L N -0.667 120.527 121.223 -0.047 0.000 2.012 230 L HA -0.243 4.141 4.340 0.072 0.000 0.210 230 L C 3.136 179.907 176.870 -0.165 0.000 1.073 230 L CA 1.202 55.883 54.840 -0.265 0.000 0.748 230 L CB -0.641 41.296 42.059 -0.202 0.000 0.891 230 L HN 0.455 nan 8.230 nan 0.000 0.431 231 A N 0.139 122.918 122.820 -0.070 0.000 1.851 231 A HA -0.219 4.144 4.320 0.072 0.000 0.216 231 A C 2.526 180.087 177.584 -0.038 0.000 1.195 231 A CA 1.896 53.903 52.037 -0.051 0.000 0.622 231 A CB -0.985 18.001 19.000 -0.022 0.000 0.831 231 A HN 0.402 nan 8.150 nan 0.000 0.444 232 A N -0.587 122.229 122.820 -0.008 0.000 2.032 232 A HA -0.185 4.178 4.320 0.072 0.000 0.221 232 A C 1.817 179.403 177.584 0.003 0.000 1.165 232 A CA 1.768 53.811 52.037 0.009 0.000 0.645 232 A CB -0.390 18.634 19.000 0.039 0.000 0.807 232 A HN 0.704 nan 8.150 nan 0.000 0.453 233 Q N -1.527 118.259 119.800 -0.023 0.000 2.155 233 Q HA 0.176 4.559 4.340 0.072 0.000 0.220 233 Q C -0.557 175.407 176.000 -0.061 0.000 0.819 233 Q CA 0.123 55.912 55.803 -0.022 0.000 1.032 233 Q CB -0.541 28.205 28.738 0.015 0.000 1.151 233 Q HN 0.681 nan 8.270 nan 0.000 0.487 234 N N 1.074 119.727 118.700 -0.077 0.000 2.727 234 N HA -0.181 4.602 4.740 0.072 0.000 0.249 234 N C 0.452 175.900 175.510 -0.104 0.000 1.048 234 N CA 0.486 53.491 53.050 -0.076 0.000 0.714 234 N CB -0.813 37.651 38.487 -0.037 0.000 0.959 234 N HN 0.264 nan 8.380 nan 0.000 0.544 235 I N -0.777 119.671 120.570 -0.203 0.000 2.252 235 I HA -0.156 4.057 4.170 0.072 0.000 0.245 235 I C 2.265 178.254 176.117 -0.214 0.000 1.102 235 I CA 1.045 62.189 61.300 -0.261 0.000 1.385 235 I CB -0.908 36.731 38.000 -0.600 0.000 1.064 235 I HN 0.209 nan 8.210 nan 0.000 0.414 236 V N 1.100 120.893 119.914 -0.202 0.000 2.332 236 V HA -0.254 3.909 4.120 0.072 0.000 0.248 236 V C 2.475 178.516 176.094 -0.088 0.000 1.055 236 V CA 1.726 63.930 62.300 -0.159 0.000 1.038 236 V CB -0.804 30.939 31.823 -0.134 0.000 0.651 236 V HN 0.310 nan 8.190 nan 0.000 0.450 237 E N 0.023 120.186 120.200 -0.062 0.000 2.160 237 E HA -0.219 4.174 4.350 0.072 0.000 0.195 237 E C 2.055 178.659 176.600 0.006 0.000 0.991 237 E CA 1.332 57.718 56.400 -0.024 0.000 0.810 237 E CB -0.384 29.304 29.700 -0.020 0.000 0.742 237 E HN 0.637 nan 8.360 nan 0.000 0.466 238 D N -0.048 120.362 120.400 0.018 0.000 2.097 238 D HA -0.157 4.526 4.640 0.072 0.000 0.195 238 D C 1.799 178.173 176.300 0.123 0.000 0.989 238 D CA 1.098 55.150 54.000 0.087 0.000 0.827 238 D CB 0.052 40.950 40.800 0.164 0.000 0.966 238 D HN 0.212 nan 8.370 nan 0.000 0.456 239 M N 0.362 120.008 119.600 0.077 0.000 2.175 239 M HA -0.108 4.416 4.480 0.072 0.000 0.264 239 M C 2.103 178.442 176.300 0.065 0.000 1.063 239 M CA 1.222 56.570 55.300 0.081 0.000 1.119 239 M CB -0.042 32.515 32.600 -0.071 0.000 1.377 239 M HN -0.041 nan 8.290 nan 0.000 0.415 240 E N -0.251 119.969 120.200 0.033 0.000 2.072 240 E HA -0.226 4.167 4.350 0.072 0.000 0.191 240 E C 2.075 178.707 176.600 0.054 0.000 0.985 240 E CA 0.916 57.341 56.400 0.042 0.000 0.801 240 E CB -0.076 29.637 29.700 0.022 0.000 0.750 240 E HN 0.325 nan 8.360 nan 0.000 0.452 241 Q N 0.971 120.801 119.800 0.050 0.000 2.135 241 Q HA -0.105 4.279 4.340 0.072 0.000 0.204 241 Q C 1.594 177.628 176.000 0.057 0.000 0.981 241 Q CA 1.514 57.346 55.803 0.048 0.000 0.856 241 Q CB 0.069 28.834 28.738 0.045 0.000 0.902 241 Q HN 0.099 nan 8.270 nan 0.000 0.425 242 R N -1.572 118.974 120.500 0.077 0.000 2.299 242 R HA 0.182 4.565 4.340 0.072 0.000 0.197 242 R C 0.801 177.149 176.300 0.079 0.000 0.971 242 R CA 0.559 56.706 56.100 0.080 0.000 1.030 242 R CB 0.188 30.553 30.300 0.109 0.000 0.932 242 R HN 0.338 nan 8.270 nan 0.000 0.477 243 G N 1.695 110.544 108.800 0.083 0.000 2.198 243 G HA2 -0.226 3.778 3.960 0.072 0.000 0.257 243 G HA3 -0.226 3.778 3.960 0.072 0.000 0.257 243 G C 0.076 175.049 174.900 0.122 0.000 1.042 243 G CA -0.236 44.920 45.100 0.093 0.000 0.791 243 G HN 0.109 nan 8.290 nan 0.000 0.502 244 I N -0.457 120.190 120.570 0.129 0.000 2.581 244 I HA 0.252 4.466 4.170 0.072 0.000 0.288 244 I C 1.228 177.459 176.117 0.191 0.000 1.047 244 I CA -0.788 60.600 61.300 0.147 0.000 1.374 244 I CB 1.050 39.130 38.000 0.133 0.000 1.423 244 I HN 0.410 nan 8.210 nan 0.000 0.549 245 W N 4.430 125.739 121.300 0.015 0.000 3.178 245 W HA 0.170 4.874 4.660 0.073 0.000 0.241 245 W C -0.331 176.171 176.519 -0.028 0.000 1.122 245 W CA 0.100 57.450 57.345 0.009 0.000 1.595 245 W CB 0.705 30.177 29.460 0.018 0.000 0.918 245 W HN 0.378 nan 8.180 nan 0.000 0.700 246 S N 2.406 118.088 115.700 -0.029 0.000 2.472 246 S HA 0.522 5.035 4.470 0.072 0.000 0.303 246 S C -0.548 173.976 174.600 -0.127 0.000 1.099 246 S CA -0.484 57.576 58.200 -0.233 0.000 1.077 246 S CB 2.019 65.280 63.200 0.102 0.000 1.031 246 S HN -0.026 nan 8.310 nan 0.000 0.487 247 I N 2.842 123.272 120.570 -0.234 0.000 2.436 247 I HA 0.269 4.482 4.170 0.072 0.000 0.289 247 I C 0.050 176.217 176.117 0.083 0.000 1.010 247 I CA -0.403 60.902 61.300 0.008 0.000 1.098 247 I CB 1.356 39.396 38.000 0.066 0.000 1.266 247 I HN 0.789 nan 8.210 nan 0.000 0.434 248 H N 6.003 125.150 119.070 0.128 0.000 2.641 248 H HA 0.525 5.125 4.556 0.073 0.000 0.295 248 H C -1.317 174.201 175.328 0.317 0.000 1.070 248 H CA -0.554 55.623 56.048 0.215 0.000 1.257 248 H CB 1.317 31.225 29.762 0.244 0.000 1.393 248 H HN 0.338 nan 8.280 nan 0.000 0.464 249 V N 7.488 127.557 119.914 0.260 0.000 2.465 249 V HA 0.194 4.357 4.120 0.072 0.000 0.279 249 V C -0.656 175.500 176.094 0.103 0.000 1.045 249 V CA -0.239 62.176 62.300 0.193 0.000 0.938 249 V CB 0.462 32.462 31.823 0.296 0.000 0.986 249 V HN 0.728 nan 8.190 nan 0.000 0.467 250 Y N 2.732 122.969 120.300 -0.106 0.000 2.638 250 Y HA 0.691 5.285 4.550 0.072 0.000 0.335 250 Y C -0.486 175.412 175.900 -0.004 0.000 1.155 250 Y CA -1.382 56.651 58.100 -0.112 0.000 1.046 250 Y CB 0.997 39.319 38.460 -0.231 0.000 1.303 250 Y HN 0.631 nan 8.280 nan 0.000 0.460 251 C N 3.245 122.558 119.300 0.021 0.000 2.452 251 C HA 0.487 4.990 4.460 0.072 0.000 0.379 251 C C 1.676 176.685 174.990 0.031 0.000 1.275 251 C CA 0.209 59.217 59.018 -0.016 0.000 2.056 251 C CB 0.053 27.834 27.740 0.069 0.000 2.506 251 C HN 0.894 nan 8.230 nan 0.000 0.560 252 V N 3.124 123.007 119.914 -0.052 0.000 2.759 252 V HA -0.068 4.096 4.120 0.072 0.000 0.256 252 V C 1.867 177.959 176.094 -0.003 0.000 1.080 252 V CA 2.146 64.441 62.300 -0.009 0.000 1.101 252 V CB -0.920 30.838 31.823 -0.107 0.000 0.698 252 V HN 0.969 nan 8.190 nan 0.000 0.477 253 D N 0.577 120.968 120.400 -0.016 0.000 2.349 253 D HA -0.088 4.595 4.640 0.072 0.000 0.224 253 D C 0.821 177.083 176.300 -0.065 0.000 1.029 253 D CA 0.141 54.102 54.000 -0.065 0.000 0.879 253 D CB -0.834 39.913 40.800 -0.089 0.000 0.906 253 D HN 0.667 nan 8.370 nan 0.000 0.528 254 N N 0.598 119.306 118.700 0.014 0.000 2.420 254 N HA 0.083 4.866 4.740 0.072 0.000 0.249 254 N C 0.622 176.127 175.510 -0.008 0.000 1.033 254 N CA -0.429 52.618 53.050 -0.004 0.000 0.944 254 N CB 0.749 39.315 38.487 0.131 0.000 1.113 254 N HN 0.043 nan 8.380 nan 0.000 0.502 255 I N 4.193 124.718 120.570 -0.076 0.000 2.830 255 I HA -0.118 4.096 4.170 0.072 0.000 0.263 255 I C 0.966 177.046 176.117 -0.062 0.000 1.230 255 I CA 0.675 61.931 61.300 -0.074 0.000 1.480 255 I CB 0.302 38.229 38.000 -0.121 0.000 1.095 255 I HN 0.715 nan 8.210 nan 0.000 0.455 256 L N 0.221 121.414 121.223 -0.049 0.000 2.592 256 L HA 0.154 4.538 4.340 0.072 0.000 0.227 256 L C 0.893 177.769 176.870 0.009 0.000 1.127 256 L CA -0.249 54.574 54.840 -0.028 0.000 0.884 256 L CB 0.241 42.288 42.059 -0.021 0.000 1.065 256 L HN -0.011 nan 8.230 nan 0.000 0.457 257 V N 2.266 122.197 119.914 0.027 0.000 2.509 257 V HA -0.101 4.063 4.120 0.072 0.000 0.297 257 V C 0.644 176.713 176.094 -0.042 0.000 1.014 257 V CA 0.212 62.529 62.300 0.028 0.000 1.127 257 V CB 0.279 32.136 31.823 0.057 0.000 0.925 257 V HN 0.279 nan 8.190 nan 0.000 0.480 258 K N 6.371 126.773 120.400 0.003 0.000 2.127 258 K HA 0.282 4.645 4.320 0.072 0.000 0.261 258 K C -0.412 176.275 176.600 0.143 0.000 1.129 258 K CA -0.383 55.909 56.287 0.008 0.000 0.993 258 K CB 0.644 33.182 32.500 0.064 0.000 1.410 258 K HN 0.654 nan 8.250 nan 0.000 0.380 259 V N 2.238 122.166 119.914 0.025 0.000 2.599 259 V HA -0.052 4.111 4.120 0.072 0.000 0.300 259 V C 1.160 177.393 176.094 0.232 0.000 1.034 259 V CA 0.628 62.899 62.300 -0.048 0.000 1.115 259 V CB 0.431 32.080 31.823 -0.289 0.000 0.934 259 V HN 0.967 nan 8.190 nan 0.000 0.485 260 A N 3.714 126.801 122.820 0.444 0.000 2.826 260 A HA -0.220 4.143 4.320 0.072 0.000 0.274 260 A C 0.658 178.293 177.584 0.085 0.000 1.443 260 A CA 0.910 53.090 52.037 0.238 0.000 0.833 260 A CB -2.039 17.036 19.000 0.125 0.000 1.023 260 A HN 1.183 nan 8.150 nan 0.000 0.600 261 D N -0.069 120.393 120.400 0.104 0.000 2.661 261 D HA 0.087 4.770 4.640 0.072 0.000 0.244 261 D C -0.009 176.315 176.300 0.040 0.000 1.196 261 D CA -0.245 53.845 54.000 0.150 0.000 0.881 261 D CB 0.650 41.546 40.800 0.159 0.000 1.141 261 D HN 0.378 nan 8.370 nan 0.000 0.530 262 P HA -0.172 nan 4.420 nan 0.000 0.219 262 P C 1.156 178.461 177.300 0.009 0.000 1.146 262 P CA 1.045 64.128 63.100 -0.028 0.000 0.808 262 P CB 0.331 31.986 31.700 -0.074 0.000 0.779 263 R N -1.274 119.262 120.500 0.061 0.000 2.055 263 R HA -0.070 4.313 4.340 0.072 0.000 0.228 263 R C 2.420 178.627 176.300 -0.155 0.000 1.143 263 R CA 1.105 57.256 56.100 0.085 0.000 0.945 263 R CB -1.131 29.297 30.300 0.213 0.000 0.841 263 R HN 0.092 nan 8.270 nan 0.000 0.429 264 F N 1.818 121.504 119.950 -0.440 0.000 2.091 264 F HA -0.196 4.374 4.527 0.072 0.000 0.299 264 F C 1.891 177.366 175.800 -0.542 0.000 1.103 264 F CA 1.382 58.919 58.000 -0.773 0.000 1.228 264 F CB -0.420 38.315 39.000 -0.443 0.000 0.984 264 F HN -0.066 nan 8.300 nan 0.000 0.477 265 I N 0.013 120.348 120.570 -0.391 0.000 2.226 265 I HA -0.217 3.996 4.170 0.072 0.000 0.245 265 I C 2.750 178.624 176.117 -0.406 0.000 1.100 265 I CA 1.364 62.397 61.300 -0.446 0.000 1.374 265 I CB -1.281 36.650 38.000 -0.115 0.000 1.057 265 I HN 0.292 nan 8.210 nan 0.000 0.413 266 G N 0.654 109.319 108.800 -0.225 0.000 2.418 266 G HA2 -0.315 3.689 3.960 0.072 0.000 0.217 266 G HA3 -0.315 3.689 3.960 0.072 0.000 0.217 266 G C 1.594 176.312 174.900 -0.303 0.000 1.158 266 G CA 0.488 45.519 45.100 -0.115 0.000 0.771 266 G HN 0.332 nan 8.290 nan 0.000 0.545 267 F N 1.476 120.950 119.950 -0.793 0.000 2.091 267 F HA -0.196 4.375 4.527 0.072 0.000 0.299 267 F C 2.679 177.931 175.800 -0.913 0.000 1.103 267 F CA 1.588 58.790 58.000 -1.329 0.000 1.228 267 F CB -0.681 37.403 39.000 -1.527 0.000 0.984 267 F HN 0.210 nan 8.300 nan 0.000 0.477 268 C N 0.608 119.289 119.300 -1.032 0.000 2.446 268 C HA -0.140 4.363 4.460 0.072 0.000 0.277 268 C C 2.862 177.340 174.990 -0.853 0.000 1.275 268 C CA 0.633 58.913 59.018 -1.230 0.000 1.727 268 C CB -1.219 25.294 27.740 -2.045 0.000 2.010 268 C HN 0.506 nan 8.230 nan 0.000 0.486 269 I N 0.951 121.157 120.570 -0.606 0.000 2.179 269 I HA -0.210 4.004 4.170 0.072 0.000 0.242 269 I C 2.644 178.635 176.117 -0.210 0.000 1.088 269 I CA 1.698 62.859 61.300 -0.231 0.000 1.357 269 I CB -1.545 36.403 38.000 -0.088 0.000 1.051 269 I HN 0.516 nan 8.210 nan 0.000 0.409 270 Q N 0.617 120.271 119.800 -0.244 0.000 2.170 270 Q HA -0.160 4.223 4.340 0.072 0.000 0.203 270 Q C 1.675 177.548 176.000 -0.212 0.000 0.976 270 Q CA 0.955 56.673 55.803 -0.141 0.000 0.858 270 Q CB -0.111 28.645 28.738 0.029 0.000 0.907 270 Q HN 0.457 nan 8.270 nan 0.000 0.433 271 K N -0.415 119.724 120.400 -0.436 0.000 2.444 271 K HA 0.086 4.449 4.320 0.072 0.000 0.193 271 K C 0.842 177.269 176.600 -0.288 0.000 1.024 271 K CA 0.573 56.611 56.287 -0.415 0.000 1.077 271 K CB 0.454 32.510 32.500 -0.740 0.000 0.833 271 K HN 0.353 nan 8.250 nan 0.000 0.517 272 G N 1.708 110.373 108.800 -0.226 0.000 2.225 272 G HA2 -0.316 3.688 3.960 0.072 0.000 0.267 272 G HA3 -0.316 3.688 3.960 0.072 0.000 0.267 272 G C 0.308 175.158 174.900 -0.085 0.000 1.024 272 G CA 0.457 45.494 45.100 -0.105 0.000 0.784 272 G HN 0.511 nan 8.290 nan 0.000 0.507 273 A N -0.168 122.539 122.820 -0.188 0.000 2.351 273 A HA 0.607 4.971 4.320 0.072 0.000 0.257 273 A C 1.257 178.909 177.584 0.113 0.000 1.087 273 A CA 0.606 52.563 52.037 -0.132 0.000 0.798 273 A CB 0.471 19.276 19.000 -0.325 0.000 1.033 273 A HN 0.658 nan 8.150 nan 0.000 0.488 274 D N -1.031 119.400 120.400 0.052 0.000 2.407 274 D HA 0.125 4.808 4.640 0.072 0.000 0.208 274 D C 0.030 176.373 176.300 0.072 0.000 1.083 274 D CA 0.085 54.109 54.000 0.040 0.000 0.844 274 D CB -0.104 40.593 40.800 -0.172 0.000 0.967 274 D HN 0.357 nan 8.370 nan 0.000 0.506 275 C N 0.232 119.603 119.300 0.118 0.000 2.811 275 C HA 0.809 5.312 4.460 0.072 0.000 0.352 275 C C -0.446 174.558 174.990 0.023 0.000 1.098 275 C CA -0.014 59.164 59.018 0.266 0.000 1.295 275 C CB 0.910 28.780 27.740 0.218 0.000 1.758 275 C HN 0.405 nan 8.230 nan 0.000 0.488 276 G N 2.708 111.535 108.800 0.045 0.000 2.690 276 G HA2 0.910 4.914 3.960 0.072 0.000 0.293 276 G HA3 0.910 4.914 3.960 0.072 0.000 0.293 276 G C -1.455 173.470 174.900 0.042 0.000 1.399 276 G CA 0.078 45.035 45.100 -0.238 0.000 0.890 276 G HN 1.568 nan 8.290 nan 0.000 0.485 277 A N 0.849 123.663 122.820 -0.011 0.000 2.393 277 A HA 0.797 5.161 4.320 0.072 0.000 0.306 277 A C -0.351 177.315 177.584 0.137 0.000 1.050 277 A CA -0.728 51.474 52.037 0.275 0.000 0.724 277 A CB 1.806 20.946 19.000 0.233 0.000 1.248 277 A HN 0.751 nan 8.150 nan 0.000 0.424 278 K N 1.675 122.043 120.400 -0.054 0.000 2.143 278 K HA 0.706 5.069 4.320 0.072 0.000 0.272 278 K C -1.282 175.222 176.600 -0.159 0.000 1.001 278 K CA -0.295 55.778 56.287 -0.356 0.000 0.915 278 K CB 1.269 33.330 32.500 -0.731 0.000 1.047 278 K HN 0.493 nan 8.250 nan 0.000 0.458 279 V N 3.832 123.634 119.914 -0.186 0.000 3.114 279 V HA 0.491 4.654 4.120 0.072 0.000 0.308 279 V C -1.129 174.849 176.094 -0.194 0.000 1.168 279 V CA -0.699 61.506 62.300 -0.158 0.000 1.015 279 V CB 2.406 34.182 31.823 -0.078 0.000 1.050 279 V HN 0.705 nan 8.190 nan 0.000 0.433 280 V N 0.814 120.615 119.914 -0.188 0.000 3.074 280 V HA 0.720 4.883 4.120 0.072 0.000 0.314 280 V C -0.382 175.660 176.094 -0.085 0.000 1.117 280 V CA -0.887 61.331 62.300 -0.137 0.000 1.014 280 V CB 1.820 33.577 31.823 -0.110 0.000 1.057 280 V HN 0.977 nan 8.190 nan 0.000 0.438 281 E N 1.944 122.112 120.200 -0.053 0.000 2.290 281 E HA 0.247 4.641 4.350 0.072 0.000 0.277 281 E C -0.272 176.326 176.600 -0.005 0.000 1.035 281 E CA -0.430 55.953 56.400 -0.028 0.000 0.873 281 E CB 0.878 30.562 29.700 -0.026 0.000 1.029 281 E HN 0.740 nan 8.360 nan 0.000 0.419 282 K N 3.412 123.816 120.400 0.008 0.000 2.201 282 K HA 0.119 4.482 4.320 0.072 0.000 0.278 282 K C 0.189 176.803 176.600 0.024 0.000 1.027 282 K CA 0.156 56.457 56.287 0.024 0.000 0.909 282 K CB 0.891 33.414 32.500 0.039 0.000 1.062 282 K HN 0.757 nan 8.250 nan 0.000 0.465 283 T N -0.353 114.214 114.554 0.022 0.000 2.954 283 T HA 0.054 4.448 4.350 0.072 0.000 0.252 283 T C 0.338 175.049 174.700 0.018 0.000 0.983 283 T CA -0.242 61.868 62.100 0.017 0.000 0.941 283 T CB -0.010 68.864 68.868 0.010 0.000 1.141 283 T HN 0.452 nan 8.240 nan 0.000 0.500 284 N N 2.707 121.419 118.700 0.019 0.000 2.437 284 N HA 0.391 5.175 4.740 0.072 0.000 0.259 284 N C -2.211 173.313 175.510 0.024 0.000 0.983 284 N CA -2.537 50.522 53.050 0.016 0.000 0.937 284 N CB 1.892 40.383 38.487 0.007 0.000 1.122 284 N HN -0.109 nan 8.380 nan 0.000 0.499 285 P HA -0.134 nan 4.420 nan 0.000 0.217 285 P C 0.559 177.882 177.300 0.039 0.000 1.148 285 P CA 1.614 64.739 63.100 0.042 0.000 0.834 285 P CB 0.136 31.860 31.700 0.040 0.000 0.783 286 T N -4.349 110.220 114.554 0.025 0.000 3.186 286 T HA 0.119 4.512 4.350 0.072 0.000 0.257 286 T C 0.391 175.087 174.700 -0.007 0.000 1.029 286 T CA -0.524 61.589 62.100 0.021 0.000 0.916 286 T CB -0.726 68.153 68.868 0.019 0.000 1.041 286 T HN 0.090 nan 8.240 nan 0.000 0.562 287 E N 3.467 123.659 120.200 -0.012 0.000 2.366 287 E HA 0.094 4.488 4.350 0.072 0.000 0.266 287 E C -1.949 174.582 176.600 -0.115 0.000 1.015 287 E CA -2.092 54.279 56.400 -0.048 0.000 0.906 287 E CB 0.724 30.418 29.700 -0.010 0.000 0.979 287 E HN 0.191 nan 8.360 nan 0.000 0.443 288 P HA 0.018 nan 4.420 nan 0.000 0.238 288 P C -0.869 175.991 177.300 -0.733 0.000 1.729 288 P CA 0.180 62.777 63.100 -0.837 0.000 1.055 288 P CB 0.046 31.215 31.700 -0.885 0.000 1.980 289 V N 1.677 121.466 119.914 -0.209 0.000 2.709 289 V HA 0.613 4.776 4.120 0.072 0.000 0.308 289 V C 0.625 176.835 176.094 0.193 0.000 1.062 289 V CA -0.689 61.629 62.300 0.031 0.000 0.901 289 V CB 2.339 34.174 31.823 0.019 0.000 1.003 289 V HN 0.424 nan 8.190 nan 0.000 0.425 290 G N 3.433 112.361 108.800 0.213 0.000 2.594 290 G HA2 0.432 4.436 3.960 0.072 0.000 0.243 290 G HA3 0.432 4.436 3.960 0.072 0.000 0.243 290 G C -0.796 174.102 174.900 -0.005 0.000 1.229 290 G CA -0.157 44.984 45.100 0.068 0.000 0.843 290 G HN 0.720 nan 8.290 nan 0.000 0.578 291 V N 1.866 121.754 119.914 -0.044 0.000 2.407 291 V HA 0.283 4.447 4.120 0.072 0.000 0.291 291 V C 0.117 176.214 176.094 0.004 0.000 1.018 291 V CA -0.618 61.687 62.300 0.008 0.000 0.842 291 V CB 1.662 33.508 31.823 0.038 0.000 0.996 291 V HN 0.560 nan 8.190 nan 0.000 0.426 292 V N 6.823 126.784 119.914 0.079 0.000 2.637 292 V HA 0.401 4.565 4.120 0.072 0.000 0.296 292 V C 0.514 176.730 176.094 0.202 0.000 1.046 292 V CA 0.423 62.816 62.300 0.154 0.000 1.066 292 V CB 0.486 32.459 31.823 0.251 0.000 0.968 292 V HN 1.194 nan 8.190 nan 0.000 0.483 293 C N 4.005 123.423 119.300 0.198 0.000 3.255 293 C HA 0.881 5.385 4.460 0.072 0.000 0.370 293 C C -0.848 174.232 174.990 0.151 0.000 1.823 293 C CA -1.196 57.958 59.018 0.225 0.000 1.131 293 C CB 1.940 29.802 27.740 0.203 0.000 2.141 293 C HN 1.029 nan 8.230 nan 0.000 0.419 294 R N 0.185 120.717 120.500 0.053 0.000 2.651 294 R HA 0.867 5.250 4.340 0.072 0.000 0.278 294 R C -2.177 174.061 176.300 -0.103 0.000 1.010 294 R CA -0.593 55.417 56.100 -0.150 0.000 0.896 294 R CB 1.846 31.870 30.300 -0.460 0.000 1.211 294 R HN 0.750 nan 8.270 nan 0.000 0.456 295 V N 2.418 122.251 119.914 -0.136 0.000 2.531 295 V HA 0.257 4.421 4.120 0.072 0.000 0.301 295 V C -0.577 175.453 176.094 -0.107 0.000 1.034 295 V CA -0.650 61.595 62.300 -0.091 0.000 0.865 295 V CB 1.583 33.360 31.823 -0.076 0.000 0.995 295 V HN 0.983 nan 8.190 nan 0.000 0.424 296 D N 4.007 124.359 120.400 -0.079 0.000 2.708 296 D HA -0.191 4.492 4.640 0.072 0.000 0.236 296 D C 1.379 177.615 176.300 -0.107 0.000 1.146 296 D CA 1.776 55.732 54.000 -0.073 0.000 0.662 296 D CB -1.077 39.688 40.800 -0.059 0.000 1.059 296 D HN 1.481 nan 8.370 nan 0.000 0.428 297 G N -2.133 106.578 108.800 -0.148 0.000 2.189 297 G HA2 -0.340 3.663 3.960 0.072 0.000 0.267 297 G HA3 -0.340 3.663 3.960 0.072 0.000 0.267 297 G C 0.424 175.125 174.900 -0.332 0.000 0.975 297 G CA 0.447 45.420 45.100 -0.211 0.000 0.644 297 G HN 0.643 nan 8.290 nan 0.000 0.537 298 V N 1.174 120.909 119.914 -0.298 0.000 2.370 298 V HA 0.506 4.670 4.120 0.072 0.000 0.279 298 V C 0.345 176.223 176.094 -0.360 0.000 1.029 298 V CA -1.111 61.012 62.300 -0.294 0.000 0.870 298 V CB 0.886 32.599 31.823 -0.183 0.000 0.984 298 V HN 0.249 nan 8.190 nan 0.000 0.451 299 Y N 5.058 125.245 120.300 -0.190 0.000 2.425 299 Y HA 0.445 5.038 4.550 0.072 0.000 0.331 299 Y C 0.796 176.540 175.900 -0.260 0.000 1.157 299 Y CA 0.225 58.139 58.100 -0.309 0.000 1.372 299 Y CB 0.614 38.645 38.460 -0.716 0.000 1.253 299 Y HN 0.747 nan 8.280 nan 0.000 0.536 300 Q N -0.626 119.172 119.800 -0.004 0.000 2.869 300 Q HA 0.678 5.061 4.340 0.072 0.000 0.322 300 Q C -2.331 173.669 176.000 0.001 0.000 0.832 300 Q CA -1.134 54.683 55.803 0.024 0.000 0.791 300 Q CB 1.584 30.299 28.738 -0.037 0.000 1.412 300 Q HN 0.362 nan 8.270 nan 0.000 0.483 301 V N 0.970 120.756 119.914 -0.213 0.000 2.555 301 V HA 0.447 4.611 4.120 0.072 0.000 0.302 301 V C -0.694 175.198 176.094 -0.336 0.000 1.038 301 V CA -0.730 61.306 62.300 -0.441 0.000 0.887 301 V CB 1.829 32.894 31.823 -1.263 0.000 0.991 301 V HN 0.566 nan 8.190 nan 0.000 0.434 302 V N 3.963 123.748 119.914 -0.215 0.000 2.333 302 V HA 0.298 4.462 4.120 0.072 0.000 0.274 302 V C 0.244 176.266 176.094 -0.121 0.000 1.028 302 V CA -0.548 61.678 62.300 -0.122 0.000 0.851 302 V CB 1.368 33.104 31.823 -0.146 0.000 1.000 302 V HN 0.963 nan 8.190 nan 0.000 0.456 303 E N 3.681 123.846 120.200 -0.058 0.000 2.413 303 E HA -0.026 4.367 4.350 0.072 0.000 0.263 303 E C 0.851 177.386 176.600 -0.109 0.000 1.015 303 E CA 0.161 56.504 56.400 -0.096 0.000 0.916 303 E CB 0.420 30.089 29.700 -0.051 0.000 0.947 303 E HN 0.640 nan 8.360 nan 0.000 0.440 304 Y N 1.775 122.075 120.300 0.001 0.000 2.228 304 Y HA -0.206 4.387 4.550 0.071 0.000 0.285 304 Y C 1.562 177.480 175.900 0.030 0.000 1.178 304 Y CA 1.184 59.289 58.100 0.009 0.000 1.202 304 Y CB -0.796 37.672 38.460 0.013 0.000 0.974 304 Y HN 0.344 nan 8.280 nan 0.000 0.527 305 S N -0.545 114.941 115.700 -0.357 0.000 2.701 305 S HA 0.108 4.622 4.470 0.072 0.000 0.220 305 S C 0.709 175.290 174.600 -0.032 0.000 0.954 305 S CA 0.282 58.410 58.200 -0.121 0.000 0.936 305 S CB -0.307 62.761 63.200 -0.221 0.000 0.777 305 S HN 0.724 nan 8.310 nan 0.000 0.518 306 E N 0.772 120.960 120.200 -0.021 0.000 2.641 306 E HA 0.293 4.687 4.350 0.072 0.000 0.224 306 E C 0.044 176.640 176.600 -0.007 0.000 0.951 306 E CA -0.211 56.196 56.400 0.012 0.000 1.102 306 E CB 0.641 30.375 29.700 0.058 0.000 1.091 306 E HN 0.664 nan 8.360 nan 0.000 0.507 307 I N 0.505 121.071 120.570 -0.008 0.000 2.577 307 I HA 0.326 4.540 4.170 0.072 0.000 0.300 307 I C 0.689 176.799 176.117 -0.012 0.000 0.990 307 I CA -0.994 60.286 61.300 -0.034 0.000 1.283 307 I CB 1.189 39.170 38.000 -0.032 0.000 1.411 307 I HN -0.165 nan 8.210 nan 0.000 0.515 308 S N 4.012 119.698 115.700 -0.024 0.000 2.652 308 S HA 0.227 4.740 4.470 0.072 0.000 0.270 308 S C 0.654 175.261 174.600 0.011 0.000 1.243 308 S CA -0.707 57.489 58.200 -0.006 0.000 0.999 308 S CB 1.682 64.876 63.200 -0.009 0.000 0.973 308 S HN 0.709 nan 8.310 nan 0.000 0.544 309 L N 2.241 123.475 121.223 0.019 0.000 2.093 309 L HA 0.151 4.535 4.340 0.072 0.000 0.208 309 L C 2.581 179.472 176.870 0.035 0.000 1.085 309 L CA 2.278 57.135 54.840 0.029 0.000 0.755 309 L CB -1.538 40.535 42.059 0.024 0.000 0.904 309 L HN 0.955 nan 8.230 nan 0.000 0.435 310 A N -1.594 121.244 122.820 0.031 0.000 1.933 310 A HA -0.194 4.170 4.320 0.072 0.000 0.218 310 A C 2.242 179.865 177.584 0.066 0.000 1.175 310 A CA 2.305 54.366 52.037 0.040 0.000 0.628 310 A CB -1.082 17.937 19.000 0.032 0.000 0.814 310 A HN 0.506 nan 8.150 nan 0.000 0.444 311 T N 0.079 114.670 114.554 0.061 0.000 2.809 311 T HA 0.108 4.501 4.350 0.072 0.000 0.260 311 T C 2.241 177.033 174.700 0.154 0.000 1.039 311 T CA 1.234 63.398 62.100 0.107 0.000 1.141 311 T CB -0.441 68.418 68.868 -0.014 0.000 0.869 311 T HN 0.572 nan 8.240 nan 0.000 0.437 312 A N 1.303 124.173 122.820 0.084 0.000 2.024 312 A HA -0.157 4.207 4.320 0.072 0.000 0.220 312 A C 2.130 179.780 177.584 0.111 0.000 1.164 312 A CA 1.396 53.492 52.037 0.099 0.000 0.643 312 A CB -0.538 18.500 19.000 0.064 0.000 0.806 312 A HN 0.542 nan 8.150 nan 0.000 0.451 313 Q N -0.637 119.218 119.800 0.092 0.000 2.392 313 Q HA 0.095 4.478 4.340 0.072 0.000 0.203 313 Q C -0.013 176.031 176.000 0.073 0.000 0.917 313 Q CA -0.109 55.737 55.803 0.071 0.000 0.939 313 Q CB 0.227 28.995 28.738 0.049 0.000 1.063 313 Q HN 0.511 nan 8.270 nan 0.000 0.516 314 K N 1.377 121.841 120.400 0.106 0.000 2.469 314 K HA 0.097 4.461 4.320 0.072 0.000 0.274 314 K C -0.118 176.499 176.600 0.028 0.000 0.983 314 K CA 0.641 56.972 56.287 0.073 0.000 0.974 314 K CB 0.546 33.108 32.500 0.104 0.000 0.913 314 K HN 0.027 nan 8.250 nan 0.000 0.493 315 R N 0.521 121.020 120.500 -0.001 0.000 2.807 315 R HA 0.269 4.652 4.340 0.072 0.000 0.276 315 R C -0.407 175.868 176.300 -0.042 0.000 0.979 315 R CA -0.673 55.415 56.100 -0.021 0.000 0.928 315 R CB 2.038 32.334 30.300 -0.007 0.000 1.191 315 R HN 0.767 nan 8.270 nan 0.000 0.471 316 S N -0.284 115.383 115.700 -0.054 0.000 2.758 316 S HA 0.224 4.737 4.470 0.072 0.000 0.292 316 S C 0.956 175.535 174.600 -0.036 0.000 1.131 316 S CA -0.818 57.347 58.200 -0.058 0.000 0.997 316 S CB 1.563 64.718 63.200 -0.076 0.000 1.111 316 S HN 0.522 nan 8.310 nan 0.000 0.552 317 S N 1.802 117.483 115.700 -0.032 0.000 2.380 317 S HA -0.192 4.321 4.470 0.072 0.000 0.229 317 S C 1.435 176.024 174.600 -0.019 0.000 1.043 317 S CA 1.886 60.073 58.200 -0.022 0.000 1.038 317 S CB -0.920 62.268 63.200 -0.019 0.000 0.872 317 S HN 0.956 nan 8.310 nan 0.000 0.456 318 D N 0.556 120.943 120.400 -0.022 0.000 2.392 318 D HA 0.118 4.801 4.640 0.072 0.000 0.228 318 D C 1.334 177.624 176.300 -0.016 0.000 1.003 318 D CA 0.941 54.930 54.000 -0.018 0.000 0.917 318 D CB -0.837 39.950 40.800 -0.021 0.000 0.890 318 D HN 0.515 nan 8.370 nan 0.000 0.532 319 G N 0.273 109.063 108.800 -0.017 0.000 2.234 319 G HA2 -0.293 3.710 3.960 0.072 0.000 0.235 319 G HA3 -0.293 3.710 3.960 0.072 0.000 0.235 319 G C 0.440 175.332 174.900 -0.013 0.000 0.997 319 G CA 0.115 45.207 45.100 -0.013 0.000 0.623 319 G HN 0.680 nan 8.290 nan 0.000 0.514 320 R N 0.712 121.201 120.500 -0.019 0.000 2.553 320 R HA 0.718 5.101 4.340 0.072 0.000 0.263 320 R C 0.416 176.701 176.300 -0.024 0.000 1.066 320 R CA -0.889 55.200 56.100 -0.018 0.000 1.135 320 R CB 0.798 31.087 30.300 -0.019 0.000 1.148 320 R HN 0.244 nan 8.270 nan 0.000 0.558 321 L N 1.760 122.976 121.223 -0.012 0.000 2.490 321 L HA -0.022 4.361 4.340 0.072 0.000 0.274 321 L C 2.057 178.890 176.870 -0.062 0.000 1.201 321 L CA -0.066 54.771 54.840 -0.005 0.000 0.869 321 L CB 0.324 42.406 42.059 0.038 0.000 1.123 321 L HN 0.588 nan 8.230 nan 0.000 0.484 322 L N 2.756 123.904 121.223 -0.125 0.000 2.046 322 L HA -0.109 4.274 4.340 0.072 0.000 0.208 322 L C 0.407 176.956 176.870 -0.535 0.000 1.077 322 L CA 1.594 56.215 54.840 -0.365 0.000 0.747 322 L CB 0.062 41.802 42.059 -0.531 0.000 0.896 322 L HN 0.432 nan 8.230 nan 0.000 0.432 323 F N 0.769 120.728 119.950 0.015 0.000 2.307 323 F HA 0.181 4.751 4.527 0.072 0.000 0.369 323 F C 0.709 176.517 175.800 0.014 0.000 1.076 323 F CA -0.779 57.232 58.000 0.018 0.000 1.149 323 F CB 0.395 39.407 39.000 0.019 0.000 1.410 323 F HN 0.102 nan 8.300 nan 0.000 0.481 324 N N 1.147 119.914 118.700 0.110 0.000 2.197 324 N HA 0.173 4.956 4.740 0.072 0.000 0.228 324 N C -0.156 175.382 175.510 0.047 0.000 1.212 324 N CA -0.185 52.903 53.050 0.064 0.000 0.883 324 N CB 0.507 39.004 38.487 0.015 0.000 1.107 324 N HN 0.261 nan 8.380 nan 0.000 0.519 325 A N 0.651 123.516 122.820 0.076 0.000 2.798 325 A HA 0.656 5.019 4.320 0.072 0.000 0.316 325 A C 0.686 178.293 177.584 0.038 0.000 1.506 325 A CA -0.422 51.645 52.037 0.050 0.000 1.162 325 A CB -0.811 18.243 19.000 0.089 0.000 1.138 325 A HN 0.300 nan 8.150 nan 0.000 0.532 326 G N 1.958 110.750 108.800 -0.013 0.000 2.360 326 G HA2 0.315 4.319 3.960 0.072 0.000 0.279 326 G HA3 0.315 4.319 3.960 0.072 0.000 0.279 326 G C 0.107 174.946 174.900 -0.103 0.000 1.189 326 G CA -0.448 44.623 45.100 -0.049 0.000 0.941 326 G HN 0.741 nan 8.290 nan 0.000 0.445 327 N N 1.828 120.500 118.700 -0.047 0.000 2.452 327 N HA 0.059 4.842 4.740 0.072 0.000 0.266 327 N C 1.108 176.522 175.510 -0.161 0.000 1.209 327 N CA -0.278 52.768 53.050 -0.007 0.000 0.929 327 N CB 0.449 38.979 38.487 0.072 0.000 1.063 327 N HN 0.508 nan 8.380 nan 0.000 0.472 328 I N 1.064 121.488 120.570 -0.245 0.000 3.877 328 I HA 0.463 4.676 4.170 0.072 0.000 0.332 328 I C 0.510 176.562 176.117 -0.109 0.000 1.525 328 I CA -0.637 60.374 61.300 -0.482 0.000 1.146 328 I CB -0.269 37.206 38.000 -0.875 0.000 1.137 328 I HN 0.514 nan 8.210 nan 0.000 0.424 329 A N 1.608 124.434 122.820 0.010 0.000 2.687 329 A HA -0.255 4.109 4.320 0.072 0.000 0.299 329 A C -0.431 177.014 177.584 -0.231 0.000 1.497 329 A CA 0.802 52.807 52.037 -0.054 0.000 0.751 329 A CB -2.620 16.416 19.000 0.061 0.000 1.048 329 A HN 0.811 nan 8.150 nan 0.000 0.464 330 N N 0.451 119.004 118.700 -0.245 0.000 2.540 330 N HA 0.414 5.197 4.740 0.072 0.000 0.275 330 N C -1.179 174.430 175.510 0.165 0.000 1.053 330 N CA -0.452 52.593 53.050 -0.009 0.000 0.876 330 N CB 0.881 39.406 38.487 0.063 0.000 1.284 330 N HN 0.549 nan 8.380 nan 0.000 0.518 331 H N 1.149 120.457 119.070 0.398 0.000 2.731 331 H HA 0.371 4.971 4.556 0.073 0.000 0.368 331 H C -1.064 174.353 175.328 0.148 0.000 1.168 331 H CA -0.519 55.672 56.048 0.239 0.000 1.181 331 H CB 1.799 31.490 29.762 -0.118 0.000 1.743 331 H HN 0.424 nan 8.280 nan 0.000 0.547 332 F N 2.094 121.990 119.950 -0.090 0.000 2.467 332 F HA 0.552 5.122 4.527 0.072 0.000 0.336 332 F C -1.715 173.955 175.800 -0.217 0.000 1.123 332 F CA -0.673 57.182 58.000 -0.240 0.000 0.964 332 F CB 0.699 39.366 39.000 -0.556 0.000 1.136 332 F HN 0.333 nan 8.300 nan 0.000 0.447 333 F N 3.471 123.185 119.950 -0.394 0.000 2.556 333 F HA 0.401 4.971 4.527 0.072 0.000 0.314 333 F C 0.192 175.633 175.800 -0.598 0.000 1.106 333 F CA -1.156 56.730 58.000 -0.190 0.000 0.911 333 F CB 2.392 41.482 39.000 0.150 0.000 1.190 333 F HN 0.563 nan 8.300 nan 0.000 0.448 334 T N -1.115 113.263 114.554 -0.292 0.000 2.882 334 T HA 0.269 4.662 4.350 0.072 0.000 0.287 334 T C 0.934 175.399 174.700 -0.391 0.000 1.014 334 T CA -0.741 60.959 62.100 -0.666 0.000 1.049 334 T CB 1.651 69.965 68.868 -0.923 0.000 1.001 334 T HN 0.351 nan 8.240 nan 0.000 0.525 335 V N 2.546 122.149 119.914 -0.519 0.000 2.295 335 V HA -0.045 4.119 4.120 0.072 0.000 0.246 335 V C -0.543 175.437 176.094 -0.189 0.000 1.049 335 V CA 1.566 63.702 62.300 -0.273 0.000 1.024 335 V CB -1.525 30.182 31.823 -0.193 0.000 0.648 335 V HN 0.767 nan 8.190 nan 0.000 0.447 336 P HA -0.173 nan 4.420 nan 0.000 0.217 336 P C 1.689 179.010 177.300 0.034 0.000 1.150 336 P CA 1.374 64.439 63.100 -0.059 0.000 0.832 336 P CB -0.118 31.571 31.700 -0.020 0.000 0.787 337 F N 0.297 120.164 119.950 -0.138 0.000 2.113 337 F HA -0.110 4.461 4.527 0.072 0.000 0.297 337 F C 1.907 177.662 175.800 -0.074 0.000 1.103 337 F CA 1.321 59.291 58.000 -0.051 0.000 1.248 337 F CB -1.104 37.883 39.000 -0.023 0.000 0.999 337 F HN -0.260 nan 8.300 nan 0.000 0.475 338 L N -0.038 121.058 121.223 -0.212 0.000 2.131 338 L HA -0.208 4.175 4.340 0.072 0.000 0.210 338 L C 2.586 179.308 176.870 -0.247 0.000 1.092 338 L CA 1.435 56.078 54.840 -0.328 0.000 0.759 338 L CB -0.643 41.313 42.059 -0.172 0.000 0.903 338 L HN 0.111 nan 8.230 nan 0.000 0.435 339 R N 0.558 120.961 120.500 -0.162 0.000 2.081 339 R HA -0.176 4.208 4.340 0.072 0.000 0.235 339 R C 1.783 177.986 176.300 -0.162 0.000 1.131 339 R CA 1.724 57.745 56.100 -0.131 0.000 0.960 339 R CB -0.308 29.943 30.300 -0.082 0.000 0.856 339 R HN 0.233 nan 8.270 nan 0.000 0.436 340 D N -0.665 119.643 120.400 -0.153 0.000 2.144 340 D HA -0.097 4.587 4.640 0.072 0.000 0.200 340 D C 1.864 177.949 176.300 -0.358 0.000 0.978 340 D CA 1.308 55.172 54.000 -0.227 0.000 0.833 340 D CB -0.097 40.701 40.800 -0.002 0.000 0.961 340 D HN 0.089 nan 8.370 nan 0.000 0.470 341 V N 0.444 120.178 119.914 -0.299 0.000 2.261 341 V HA -0.199 3.964 4.120 0.072 0.000 0.246 341 V C 2.606 178.535 176.094 -0.274 0.000 1.047 341 V CA 1.088 63.193 62.300 -0.326 0.000 1.015 341 V CB -0.475 30.936 31.823 -0.687 0.000 0.642 341 V HN 0.063 nan 8.190 nan 0.000 0.446 342 V N 0.596 120.382 119.914 -0.213 0.000 2.407 342 V HA -0.199 3.964 4.120 0.072 0.000 0.248 342 V C 2.112 178.117 176.094 -0.147 0.000 1.055 342 V CA 2.125 64.348 62.300 -0.129 0.000 1.049 342 V CB -0.827 30.938 31.823 -0.097 0.000 0.662 342 V HN 0.552 nan 8.190 nan 0.000 0.455 343 N N -1.156 117.429 118.700 -0.192 0.000 2.415 343 N HA 0.027 4.811 4.740 0.072 0.000 0.176 343 N C 1.156 176.520 175.510 -0.242 0.000 1.042 343 N CA 0.780 53.718 53.050 -0.187 0.000 0.902 343 N CB 0.874 39.257 38.487 -0.174 0.000 0.986 343 N HN 0.375 nan 8.380 nan 0.000 0.447 344 V N -1.736 117.957 119.914 -0.369 0.000 3.261 344 V HA 0.090 4.254 4.120 0.072 0.000 0.212 344 V C 0.965 176.779 176.094 -0.467 0.000 1.381 344 V CA 0.047 62.062 62.300 -0.475 0.000 1.322 344 V CB -0.262 31.127 31.823 -0.724 0.000 1.188 344 V HN 0.035 nan 8.190 nan 0.000 0.520 345 Y N 0.566 120.626 120.300 -0.401 0.000 2.337 345 Y HA -0.037 4.556 4.550 0.072 0.000 0.293 345 Y C 2.662 178.330 175.900 -0.388 0.000 1.123 345 Y CA 1.080 58.814 58.100 -0.609 0.000 1.201 345 Y CB 0.103 37.969 38.460 -0.991 0.000 1.011 345 Y HN 0.198 nan 8.280 nan 0.000 0.545 346 E N 1.175 121.296 120.200 -0.132 0.000 2.086 346 E HA -0.235 4.159 4.350 0.072 0.000 0.205 346 E C -0.737 175.863 176.600 -0.001 0.000 1.027 346 E CA 1.899 58.262 56.400 -0.060 0.000 0.830 346 E CB -1.349 28.340 29.700 -0.017 0.000 0.751 346 E HN 0.309 nan 8.360 nan 0.000 0.456 347 P HA -0.124 nan 4.420 nan 0.000 0.220 347 P C 0.869 178.227 177.300 0.096 0.000 1.144 347 P CA 1.373 64.518 63.100 0.075 0.000 0.800 347 P CB -0.162 31.561 31.700 0.039 0.000 0.772 348 Q N -1.286 118.550 119.800 0.059 0.000 2.451 348 Q HA 0.083 4.466 4.340 0.072 0.000 0.206 348 Q C 0.469 176.552 176.000 0.139 0.000 0.947 348 Q CA 0.020 55.893 55.803 0.116 0.000 0.937 348 Q CB -0.157 28.660 28.738 0.132 0.000 1.025 348 Q HN 0.334 nan 8.270 nan 0.000 0.511 349 L N 1.529 122.800 121.223 0.079 0.000 2.417 349 L HA 0.107 4.490 4.340 0.072 0.000 0.268 349 L C 0.484 177.279 176.870 -0.124 0.000 1.158 349 L CA -0.192 54.659 54.840 0.019 0.000 0.819 349 L CB 0.506 42.562 42.059 -0.006 0.000 1.112 349 L HN 0.075 nan 8.230 nan 0.000 0.458 350 Q N 0.690 120.390 119.800 -0.167 0.000 2.248 350 Q HA 0.369 4.752 4.340 0.072 0.000 0.263 350 Q C -0.984 174.774 176.000 -0.403 0.000 1.007 350 Q CA -0.757 54.881 55.803 -0.276 0.000 0.877 350 Q CB 1.935 30.530 28.738 -0.238 0.000 1.315 350 Q HN 0.478 nan 8.270 nan 0.000 0.454 351 H N 0.488 119.364 119.070 -0.323 0.000 2.548 351 H HA 0.224 4.823 4.556 0.072 0.000 0.331 351 H C -0.331 174.760 175.328 -0.395 0.000 1.093 351 H CA -0.090 55.755 56.048 -0.338 0.000 1.367 351 H CB 0.745 30.294 29.762 -0.355 0.000 1.455 351 H HN 0.277 nan 8.280 nan 0.000 0.519 352 H N 2.198 121.074 119.070 -0.323 0.000 2.489 352 H HA 0.236 4.836 4.556 0.073 0.000 0.322 352 H C -0.502 174.720 175.328 -0.177 0.000 1.091 352 H CA -0.613 55.229 56.048 -0.344 0.000 1.291 352 H CB 1.375 30.661 29.762 -0.793 0.000 1.436 352 H HN 0.267 nan 8.280 nan 0.000 0.480 353 V N 2.208 122.140 119.914 0.030 0.000 2.472 353 V HA 0.507 4.671 4.120 0.072 0.000 0.290 353 V C 0.207 176.384 176.094 0.139 0.000 1.037 353 V CA -0.742 61.605 62.300 0.078 0.000 0.908 353 V CB 1.408 33.299 31.823 0.113 0.000 0.985 353 V HN 0.871 nan 8.190 nan 0.000 0.454 354 A N 3.957 126.854 122.820 0.128 0.000 2.343 354 A HA 0.686 5.049 4.320 0.072 0.000 0.308 354 A C -0.554 177.130 177.584 0.166 0.000 1.092 354 A CA -0.681 51.438 52.037 0.136 0.000 0.751 354 A CB 1.027 20.092 19.000 0.109 0.000 1.203 354 A HN 0.816 nan 8.150 nan 0.000 0.452 355 Q N 1.215 121.133 119.800 0.196 0.000 2.279 355 Q HA 0.475 4.858 4.340 0.072 0.000 0.256 355 Q C -0.359 175.743 176.000 0.171 0.000 0.937 355 Q CA -0.041 55.919 55.803 0.263 0.000 0.933 355 Q CB 1.352 30.280 28.738 0.317 0.000 1.189 355 Q HN 0.562 nan 8.270 nan 0.000 0.417 356 K N 1.260 121.736 120.400 0.125 0.000 2.444 356 K HA 0.363 4.726 4.320 0.072 0.000 0.252 356 K C -1.341 175.298 176.600 0.065 0.000 0.993 356 K CA -0.735 55.603 56.287 0.084 0.000 0.847 356 K CB 1.432 33.968 32.500 0.060 0.000 1.340 356 K HN 0.219 nan 8.250 nan 0.000 0.446 357 K N 2.461 122.902 120.400 0.067 0.000 2.268 357 K HA 0.370 4.734 4.320 0.072 0.000 0.276 357 K C -0.740 175.898 176.600 0.065 0.000 1.080 357 K CA -0.313 56.017 56.287 0.071 0.000 0.910 357 K CB 0.442 32.987 32.500 0.076 0.000 1.163 357 K HN 0.380 nan 8.250 nan 0.000 0.465 358 I N 5.524 126.132 120.570 0.064 0.000 2.354 358 I HA 0.215 4.428 4.170 0.072 0.000 0.286 358 I C -2.276 173.940 176.117 0.165 0.000 1.007 358 I CA -2.517 58.829 61.300 0.076 0.000 1.167 358 I CB 1.411 39.426 38.000 0.024 0.000 1.320 358 I HN 0.274 nan 8.210 nan 0.000 0.458 359 P HA 0.016 nan 4.420 nan 0.000 0.264 359 P C -1.460 175.962 177.300 0.204 0.000 1.179 359 P CA 0.513 63.685 63.100 0.121 0.000 0.763 359 P CB 0.163 31.894 31.700 0.051 0.000 0.806 360 Y N -0.317 119.988 120.300 0.008 0.000 2.624 360 Y HA 0.579 5.172 4.550 0.072 0.000 0.334 360 Y C -1.592 174.322 175.900 0.022 0.000 1.155 360 Y CA -1.525 56.586 58.100 0.018 0.000 1.046 360 Y CB 0.588 39.062 38.460 0.024 0.000 1.316 360 Y HN 0.006 nan 8.280 nan 0.000 0.457 361 V N 3.286 123.246 119.914 0.076 0.000 2.432 361 V HA 0.242 4.406 4.120 0.072 0.000 0.275 361 V C -0.023 176.182 176.094 0.185 0.000 1.043 361 V CA -0.358 61.936 62.300 -0.010 0.000 0.925 361 V CB 0.407 32.217 31.823 -0.022 0.000 0.985 361 V HN 0.896 nan 8.190 nan 0.000 0.466 362 D N 3.109 123.537 120.400 0.047 0.000 2.348 362 D HA 0.018 4.701 4.640 0.072 0.000 0.272 362 D C 1.416 177.906 176.300 0.316 0.000 1.237 362 D CA 0.329 54.485 54.000 0.260 0.000 1.042 362 D CB 0.157 41.039 40.800 0.137 0.000 1.117 362 D HN 0.404 nan 8.370 nan 0.000 0.548 363 T N -2.349 112.345 114.554 0.232 0.000 3.014 363 T HA -0.093 4.301 4.350 0.072 0.000 0.263 363 T C 1.329 176.126 174.700 0.162 0.000 1.078 363 T CA 0.766 62.965 62.100 0.165 0.000 1.135 363 T CB -0.326 68.590 68.868 0.079 0.000 0.895 363 T HN 0.321 nan 8.240 nan 0.000 0.480 364 Q N 0.032 119.926 119.800 0.156 0.000 2.329 364 Q HA 0.193 4.576 4.340 0.072 0.000 0.208 364 Q C 1.395 177.502 176.000 0.178 0.000 0.934 364 Q CA 0.382 56.264 55.803 0.133 0.000 0.951 364 Q CB 0.010 28.796 28.738 0.080 0.000 1.017 364 Q HN 0.730 nan 8.270 nan 0.000 0.490 365 G N 1.069 110.053 108.800 0.306 0.000 2.166 365 G HA2 -0.240 3.763 3.960 0.072 0.000 0.260 365 G HA3 -0.240 3.763 3.960 0.072 0.000 0.260 365 G C 0.130 175.040 174.900 0.015 0.000 0.986 365 G CA 0.159 45.386 45.100 0.212 0.000 0.683 365 G HN 0.249 nan 8.290 nan 0.000 0.527 366 Q N -0.624 119.183 119.800 0.010 0.000 2.259 366 Q HA 0.578 4.962 4.340 0.072 0.000 0.249 366 Q C 0.298 176.221 176.000 -0.128 0.000 0.914 366 Q CA -0.937 54.833 55.803 -0.055 0.000 0.904 366 Q CB 1.689 30.399 28.738 -0.047 0.000 1.213 366 Q HN 0.497 nan 8.270 nan 0.000 0.428 367 L N 3.361 124.502 121.223 -0.138 0.000 2.278 367 L HA 0.340 4.724 4.340 0.072 0.000 0.287 367 L C -1.095 175.639 176.870 -0.226 0.000 1.072 367 L CA 0.027 54.761 54.840 -0.178 0.000 0.819 367 L CB 0.112 42.097 42.059 -0.123 0.000 1.176 367 L HN 0.419 nan 8.230 nan 0.000 0.435 368 I N 5.079 125.406 120.570 -0.405 0.000 2.412 368 I HA 0.417 4.630 4.170 0.072 0.000 0.296 368 I C 0.007 175.983 176.117 -0.234 0.000 0.987 368 I CA -0.254 60.810 61.300 -0.392 0.000 1.180 368 I CB 1.530 39.128 38.000 -0.671 0.000 1.340 368 I HN 0.477 nan 8.210 nan 0.000 0.455 369 K N 6.781 127.129 120.400 -0.087 0.000 2.404 369 K HA 0.425 4.788 4.320 0.072 0.000 0.257 369 K C -2.378 174.247 176.600 0.041 0.000 1.026 369 K CA -1.537 54.749 56.287 -0.001 0.000 0.951 369 K CB 1.012 33.510 32.500 -0.003 0.000 1.203 369 K HN 0.383 nan 8.250 nan 0.000 0.446 370 P HA 0.072 nan 4.420 nan 0.000 0.274 370 P C -0.522 176.835 177.300 0.095 0.000 1.237 370 P CA -0.146 63.035 63.100 0.137 0.000 0.793 370 P CB 0.947 32.776 31.700 0.215 0.000 0.977 371 D N -0.435 120.017 120.400 0.087 0.000 2.433 371 D HA 0.090 4.773 4.640 0.072 0.000 0.211 371 D C 0.036 176.381 176.300 0.075 0.000 1.114 371 D CA 0.205 54.246 54.000 0.069 0.000 0.837 371 D CB 0.448 41.279 40.800 0.053 0.000 0.984 371 D HN 0.266 nan 8.370 nan 0.000 0.505 372 K N 1.001 121.458 120.400 0.094 0.000 2.221 372 K HA 0.451 4.815 4.320 0.072 0.000 0.258 372 K C -2.790 173.892 176.600 0.137 0.000 0.944 372 K CA -2.111 54.240 56.287 0.106 0.000 0.823 372 K CB 2.258 34.824 32.500 0.109 0.000 1.113 372 K HN -0.202 nan 8.250 nan 0.000 0.431 373 P HA -0.024 nan 4.420 nan 0.000 0.263 373 P C -0.222 177.233 177.300 0.259 0.000 1.195 373 P CA 0.357 63.581 63.100 0.205 0.000 0.762 373 P CB 0.542 32.391 31.700 0.249 0.000 0.799 374 N N 2.312 121.044 118.700 0.053 0.000 2.290 374 N HA 0.045 4.829 4.740 0.072 0.000 0.179 374 N C 0.846 175.956 175.510 -0.666 0.000 1.016 374 N CA 1.323 54.274 53.050 -0.165 0.000 0.871 374 N CB 0.194 38.624 38.487 -0.095 0.000 0.987 374 N HN 0.520 nan 8.380 nan 0.000 0.431 375 G N -0.938 107.441 108.800 -0.702 0.000 2.510 375 G HA2 0.443 4.446 3.960 0.072 0.000 0.277 375 G HA3 0.443 4.446 3.960 0.072 0.000 0.277 375 G C -1.573 173.131 174.900 -0.327 0.000 1.223 375 G CA -0.286 44.241 45.100 -0.955 0.000 0.887 375 G HN 0.208 nan 8.290 nan 0.000 0.485 376 I N -2.009 118.492 120.570 -0.115 0.000 2.785 376 I HA 0.847 5.060 4.170 0.072 0.000 0.302 376 I C -0.804 175.329 176.117 0.028 0.000 1.069 376 I CA -1.168 60.168 61.300 0.061 0.000 1.045 376 I CB 2.608 40.697 38.000 0.147 0.000 1.236 376 I HN 0.565 nan 8.210 nan 0.000 0.429 377 K N 5.159 125.583 120.400 0.039 0.000 2.292 377 K HA 0.666 5.029 4.320 0.072 0.000 0.257 377 K C -1.545 175.047 176.600 -0.014 0.000 0.940 377 K CA -0.682 55.613 56.287 0.013 0.000 0.811 377 K CB 1.839 34.358 32.500 0.031 0.000 1.120 377 K HN 0.804 nan 8.250 nan 0.000 0.428 378 M N 3.327 122.880 119.600 -0.079 0.000 2.268 378 M HA 0.318 4.842 4.480 0.072 0.000 0.344 378 M C -0.983 175.280 176.300 -0.062 0.000 1.106 378 M CA -0.321 54.883 55.300 -0.160 0.000 1.010 378 M CB 1.910 34.217 32.600 -0.489 0.000 1.649 378 M HN 0.560 nan 8.290 nan 0.000 0.443 379 E N 2.209 122.413 120.200 0.008 0.000 2.314 379 E HA 0.454 4.848 4.350 0.072 0.000 0.272 379 E C -1.420 175.116 176.600 -0.106 0.000 0.884 379 E CA -0.988 55.417 56.400 0.008 0.000 0.753 379 E CB 2.982 32.676 29.700 -0.011 0.000 1.213 379 E HN 0.477 nan 8.360 nan 0.000 0.432 380 K N 1.354 121.702 120.400 -0.085 0.000 2.098 380 K HA 0.477 4.840 4.320 0.072 0.000 0.258 380 K C -1.002 175.559 176.600 -0.065 0.000 0.973 380 K CA -0.641 55.539 56.287 -0.178 0.000 0.898 380 K CB 0.898 33.303 32.500 -0.158 0.000 1.057 380 K HN 0.219 nan 8.250 nan 0.000 0.447 381 F N 1.271 121.071 119.950 -0.251 0.000 2.443 381 F HA 0.164 4.734 4.527 0.071 0.000 0.335 381 F C 1.265 176.775 175.800 -0.483 0.000 1.104 381 F CA -1.417 56.231 58.000 -0.586 0.000 1.013 381 F CB 1.351 39.673 39.000 -1.130 0.000 1.136 381 F HN 0.250 nan 8.300 nan 0.000 0.470 382 V N 4.865 124.641 119.914 -0.231 0.000 2.392 382 V HA -0.290 3.874 4.120 0.072 0.000 0.249 382 V C 1.830 177.984 176.094 0.100 0.000 1.059 382 V CA 2.165 64.491 62.300 0.044 0.000 1.051 382 V CB -0.659 31.255 31.823 0.151 0.000 0.658 382 V HN 0.631 nan 8.190 nan 0.000 0.455 383 F N -0.627 119.292 119.950 -0.051 0.000 2.811 383 F HA 0.289 4.860 4.527 0.072 0.000 0.301 383 F C 1.459 176.864 175.800 -0.658 0.000 1.151 383 F CA -0.139 57.422 58.000 -0.731 0.000 1.412 383 F CB -1.189 37.267 39.000 -0.907 0.000 1.113 383 F HN 0.147 nan 8.300 nan 0.000 0.579 384 D N 1.710 122.116 120.400 0.010 0.000 2.363 384 D HA -0.022 4.662 4.640 0.072 0.000 0.226 384 D C 2.176 178.455 176.300 -0.035 0.000 1.020 384 D CA 0.921 54.959 54.000 0.063 0.000 0.892 384 D CB -0.142 40.725 40.800 0.112 0.000 0.900 384 D HN 0.635 nan 8.370 nan 0.000 0.531 385 I N -3.497 117.058 120.570 -0.025 0.000 3.578 385 I HA -0.003 4.210 4.170 0.072 0.000 0.295 385 I C 1.361 177.648 176.117 0.284 0.000 1.280 385 I CA 0.015 61.355 61.300 0.067 0.000 1.347 385 I CB -0.236 37.630 38.000 -0.224 0.000 1.051 385 I HN -0.298 nan 8.210 nan 0.000 0.460 386 F N 3.189 123.205 119.950 0.110 0.000 2.192 386 F HA -0.240 4.331 4.527 0.073 0.000 0.301 386 F C 2.789 178.490 175.800 -0.166 0.000 1.079 386 F CA 1.626 59.639 58.000 0.022 0.000 1.303 386 F CB -1.211 37.670 39.000 -0.198 0.000 1.024 386 F HN 0.451 nan 8.300 nan 0.000 0.494 387 Q N -0.877 118.828 119.800 -0.159 0.000 2.437 387 Q HA -0.170 4.213 4.340 0.072 0.000 0.210 387 Q C 1.396 177.102 176.000 -0.489 0.000 0.972 387 Q CA 1.564 57.128 55.803 -0.399 0.000 0.903 387 Q CB -0.803 27.557 28.738 -0.631 0.000 0.967 387 Q HN 0.411 nan 8.270 nan 0.000 0.486 388 F N 0.812 120.737 119.950 -0.042 0.000 2.731 388 F HA 0.412 4.982 4.527 0.072 0.000 0.298 388 F C 1.193 176.968 175.800 -0.042 0.000 1.106 388 F CA -0.492 57.377 58.000 -0.219 0.000 1.329 388 F CB 0.384 38.914 39.000 -0.783 0.000 1.100 388 F HN 0.055 nan 8.300 nan 0.000 0.592 389 A N 0.998 123.872 122.820 0.090 0.000 2.483 389 A HA 0.072 4.435 4.320 0.072 0.000 0.238 389 A C 1.252 178.778 177.584 -0.097 0.000 1.070 389 A CA -0.134 51.715 52.037 -0.314 0.000 0.770 389 A CB 0.385 19.221 19.000 -0.274 0.000 1.008 389 A HN 0.409 nan 8.150 nan 0.000 0.497 390 K N -0.128 120.192 120.400 -0.134 0.000 2.243 390 K HA 0.030 4.394 4.320 0.072 0.000 0.201 390 K C 0.091 176.691 176.600 -0.000 0.000 1.051 390 K CA 0.874 57.155 56.287 -0.010 0.000 0.970 390 K CB 0.141 32.649 32.500 0.014 0.000 0.755 390 K HN 0.390 nan 8.250 nan 0.000 0.465 391 K N 0.490 120.862 120.400 -0.046 0.000 2.695 391 K HA 0.177 4.540 4.320 0.072 0.000 0.255 391 K C -2.091 174.467 176.600 -0.069 0.000 1.016 391 K CA -0.588 55.678 56.287 -0.036 0.000 0.928 391 K CB 0.563 33.032 32.500 -0.052 0.000 1.235 391 K HN -0.104 nan 8.250 nan 0.000 0.467 392 F N 4.878 124.666 119.950 -0.269 0.000 2.427 392 F HA 0.601 5.171 4.527 0.072 0.000 0.346 392 F C -0.330 175.215 175.800 -0.426 0.000 1.120 392 F CA -0.613 57.148 58.000 -0.399 0.000 1.033 392 F CB 0.943 39.589 39.000 -0.590 0.000 1.126 392 F HN 0.197 nan 8.300 nan 0.000 0.462 393 V N 3.875 123.137 119.914 -1.087 0.000 3.074 393 V HA 0.866 5.029 4.120 0.072 0.000 0.314 393 V C -1.449 174.178 176.094 -0.778 0.000 1.117 393 V CA -0.986 60.882 62.300 -0.720 0.000 1.014 393 V CB 1.498 33.043 31.823 -0.462 0.000 1.057 393 V HN 0.561 nan 8.190 nan 0.000 0.438 394 V N 2.302 122.064 119.914 -0.254 0.000 2.588 394 V HA 0.479 4.643 4.120 0.072 0.000 0.304 394 V C -1.426 174.671 176.094 0.005 0.000 1.042 394 V CA -0.424 61.792 62.300 -0.140 0.000 0.877 394 V CB 1.675 33.449 31.823 -0.081 0.000 0.996 394 V HN 0.921 nan 8.190 nan 0.000 0.425 395 Y N 3.457 123.632 120.300 -0.208 0.000 2.345 395 Y HA 0.475 5.068 4.550 0.072 0.000 0.331 395 Y C 0.109 175.807 175.900 -0.337 0.000 0.959 395 Y CA -0.686 57.149 58.100 -0.441 0.000 1.204 395 Y CB 1.422 39.637 38.460 -0.408 0.000 1.135 395 Y HN 0.756 nan 8.280 nan 0.000 0.477 396 E N 5.902 125.739 120.200 -0.605 0.000 2.167 396 E HA 0.544 4.937 4.350 0.072 0.000 0.284 396 E C -1.106 175.163 176.600 -0.551 0.000 1.016 396 E CA -0.609 55.519 56.400 -0.453 0.000 0.817 396 E CB 0.782 30.306 29.700 -0.294 0.000 1.080 396 E HN 0.544 nan 8.360 nan 0.000 0.397 397 V N 1.647 121.344 119.914 -0.361 0.000 3.158 397 V HA 0.554 4.717 4.120 0.072 0.000 0.315 397 V C -0.327 175.689 176.094 -0.131 0.000 1.148 397 V CA -1.177 60.971 62.300 -0.253 0.000 1.042 397 V CB 1.306 33.028 31.823 -0.168 0.000 1.101 397 V HN 0.585 nan 8.190 nan 0.000 0.448 398 L N 1.514 122.697 121.223 -0.067 0.000 2.292 398 L HA 0.522 4.906 4.340 0.072 0.000 0.284 398 L C 1.780 178.663 176.870 0.020 0.000 1.065 398 L CA -0.364 54.463 54.840 -0.021 0.000 0.806 398 L CB 1.032 43.090 42.059 -0.002 0.000 1.175 398 L HN 0.833 nan 8.230 nan 0.000 0.431 399 R N 2.439 122.962 120.500 0.039 0.000 2.154 399 R HA -0.228 4.156 4.340 0.072 0.000 0.236 399 R C 1.954 178.298 176.300 0.074 0.000 1.121 399 R CA 2.447 58.605 56.100 0.097 0.000 0.915 399 R CB -0.161 30.192 30.300 0.089 0.000 0.856 399 R HN 0.850 nan 8.270 nan 0.000 0.431 400 E N -0.043 120.180 120.200 0.038 0.000 2.333 400 E HA -0.223 4.171 4.350 0.072 0.000 0.200 400 E C 0.645 177.259 176.600 0.024 0.000 1.010 400 E CA 1.604 58.013 56.400 0.014 0.000 0.841 400 E CB -0.185 29.520 29.700 0.008 0.000 0.757 400 E HN 0.492 nan 8.360 nan 0.000 0.508 401 D N 0.697 121.132 120.400 0.058 0.000 2.338 401 D HA 0.046 4.729 4.640 0.072 0.000 0.208 401 D C 1.019 177.371 176.300 0.087 0.000 0.997 401 D CA 0.537 54.594 54.000 0.095 0.000 0.880 401 D CB 0.349 41.224 40.800 0.125 0.000 0.980 401 D HN 0.419 nan 8.370 nan 0.000 0.509 402 E N -1.139 119.111 120.200 0.083 0.000 2.702 402 E HA 0.100 4.494 4.350 0.072 0.000 0.225 402 E C -0.503 176.209 176.600 0.187 0.000 0.942 402 E CA -0.248 56.211 56.400 0.099 0.000 1.210 402 E CB 1.542 31.283 29.700 0.069 0.000 1.143 402 E HN -0.017 nan 8.360 nan 0.000 0.544 403 F N 1.696 121.626 119.950 -0.033 0.000 2.745 403 F HA 0.407 4.979 4.527 0.074 0.000 0.343 403 F C -1.237 174.535 175.800 -0.047 0.000 1.196 403 F CA -0.875 57.104 58.000 -0.036 0.000 1.021 403 F CB 2.023 41.003 39.000 -0.032 0.000 1.297 403 F HN -0.238 nan 8.300 nan 0.000 0.486 404 S N 8.391 123.832 115.700 -0.432 0.000 2.356 404 S HA 0.429 4.942 4.470 0.072 0.000 0.171 404 S C -3.051 171.250 174.600 -0.498 0.000 1.399 404 S CA -1.116 56.797 58.200 -0.480 0.000 1.225 404 S CB 0.594 63.641 63.200 -0.255 0.000 1.271 404 S HN 0.427 nan 8.310 nan 0.000 0.427 405 P HA 0.180 nan 4.420 nan 0.000 0.271 405 P C -0.650 176.467 177.300 -0.305 0.000 1.216 405 P CA -0.517 62.318 63.100 -0.442 0.000 0.776 405 P CB 0.836 32.257 31.700 -0.465 0.000 0.881 406 L N 4.025 125.100 121.223 -0.247 0.000 2.321 406 L HA 0.189 4.572 4.340 0.072 0.000 0.272 406 L C 1.033 177.769 176.870 -0.222 0.000 1.050 406 L CA -0.496 54.184 54.840 -0.267 0.000 0.893 406 L CB 0.632 42.495 42.059 -0.328 0.000 1.272 406 L HN 0.275 nan 8.230 nan 0.000 0.435 407 K N 2.371 122.658 120.400 -0.188 0.000 2.168 407 K HA 0.166 4.530 4.320 0.072 0.000 0.201 407 K C 0.142 176.666 176.600 -0.126 0.000 1.049 407 K CA 0.596 56.802 56.287 -0.134 0.000 0.974 407 K CB 0.265 32.699 32.500 -0.109 0.000 0.792 407 K HN 0.681 nan 8.250 nan 0.000 0.463 408 N N -0.330 118.287 118.700 -0.138 0.000 2.399 408 N HA 0.337 5.120 4.740 0.072 0.000 0.284 408 N C 0.214 175.641 175.510 -0.138 0.000 1.025 408 N CA -0.092 52.891 53.050 -0.112 0.000 0.885 408 N CB 2.257 40.698 38.487 -0.077 0.000 1.339 408 N HN -0.192 nan 8.380 nan 0.000 0.487 409 A N 1.145 123.892 122.820 -0.122 0.000 2.019 409 A HA -0.151 4.213 4.320 0.072 0.000 0.219 409 A C 0.703 178.265 177.584 -0.037 0.000 1.164 409 A CA 1.232 53.211 52.037 -0.097 0.000 0.644 409 A CB -0.286 18.737 19.000 0.038 0.000 0.805 409 A HN 0.784 nan 8.150 nan 0.000 0.449 410 D N -0.859 119.523 120.400 -0.031 0.000 2.264 410 D HA 0.237 4.920 4.640 0.072 0.000 0.250 410 D C 0.970 177.251 176.300 -0.032 0.000 1.113 410 D CA 0.409 54.399 54.000 -0.016 0.000 0.871 410 D CB 1.412 42.207 40.800 -0.009 0.000 1.167 410 D HN 0.049 nan 8.370 nan 0.000 0.447 411 S N 2.807 118.493 115.700 -0.023 0.000 2.603 411 S HA -0.076 4.438 4.470 0.072 0.000 0.229 411 S C 1.023 175.608 174.600 -0.026 0.000 0.972 411 S CA 0.690 58.872 58.200 -0.029 0.000 0.935 411 S CB -0.132 63.058 63.200 -0.018 0.000 0.769 411 S HN 0.552 nan 8.310 nan 0.000 0.536 412 Q N 0.372 120.159 119.800 -0.021 0.000 2.220 412 Q HA 0.297 4.681 4.340 0.072 0.000 0.205 412 Q C 0.183 176.171 176.000 -0.020 0.000 0.865 412 Q CA -0.139 55.654 55.803 -0.018 0.000 0.960 412 Q CB 0.306 29.038 28.738 -0.011 0.000 1.097 412 Q HN 0.525 nan 8.270 nan 0.000 0.493 413 N N -0.337 118.346 118.700 -0.029 0.000 2.275 413 N HA 0.124 4.907 4.740 0.072 0.000 0.236 413 N C 0.519 176.005 175.510 -0.039 0.000 1.154 413 N CA 0.711 53.743 53.050 -0.030 0.000 0.866 413 N CB 1.721 40.187 38.487 -0.034 0.000 1.093 413 N HN 0.300 nan 8.380 nan 0.000 0.515 414 G N 1.397 110.173 108.800 -0.039 0.000 3.138 414 G HA2 -0.260 3.744 3.960 0.072 0.000 0.247 414 G HA3 -0.260 3.744 3.960 0.072 0.000 0.247 414 G C -0.232 174.634 174.900 -0.056 0.000 1.642 414 G CA -0.213 44.860 45.100 -0.044 0.000 1.087 414 G HN 0.296 nan 8.290 nan 0.000 0.558 415 K N 0.640 120.999 120.400 -0.069 0.000 2.270 415 K HA 0.567 4.931 4.320 0.072 0.000 0.248 415 K C -0.370 176.164 176.600 -0.110 0.000 1.076 415 K CA -0.293 55.943 56.287 -0.085 0.000 0.957 415 K CB 0.721 33.169 32.500 -0.086 0.000 1.400 415 K HN 0.444 nan 8.250 nan 0.000 0.573 416 D N 1.244 121.560 120.400 -0.139 0.000 2.708 416 D HA -0.159 4.524 4.640 0.072 0.000 0.236 416 D C -0.857 175.337 176.300 -0.177 0.000 1.146 416 D CA 1.083 54.975 54.000 -0.180 0.000 0.662 416 D CB -1.621 39.070 40.800 -0.181 0.000 1.059 416 D HN 0.637 nan 8.370 nan 0.000 0.428 417 N N -2.393 116.209 118.700 -0.162 0.000 2.619 417 N HA 0.592 5.376 4.740 0.072 0.000 0.294 417 N C -2.347 173.038 175.510 -0.208 0.000 1.279 417 N CA -1.701 51.245 53.050 -0.173 0.000 0.867 417 N CB 0.618 39.038 38.487 -0.112 0.000 1.329 417 N HN -0.323 nan 8.380 nan 0.000 0.557 418 P HA -0.134 nan 4.420 nan 0.000 0.219 418 P C 1.048 178.265 177.300 -0.138 0.000 1.146 418 P CA 1.540 64.494 63.100 -0.243 0.000 0.808 418 P CB 0.052 31.645 31.700 -0.177 0.000 0.779 419 T N -2.632 111.873 114.554 -0.082 0.000 3.014 419 T HA -0.059 4.335 4.350 0.072 0.000 0.263 419 T C 1.711 176.420 174.700 0.015 0.000 1.078 419 T CA 1.753 63.831 62.100 -0.037 0.000 1.135 419 T CB -1.149 67.744 68.868 0.042 0.000 0.895 419 T HN 0.155 nan 8.240 nan 0.000 0.480 420 T N -0.494 114.040 114.554 -0.034 0.000 2.942 420 T HA 0.316 4.710 4.350 0.072 0.000 0.265 420 T C 2.289 176.933 174.700 -0.093 0.000 1.062 420 T CA 0.873 62.953 62.100 -0.033 0.000 1.139 420 T CB -0.696 68.122 68.868 -0.084 0.000 0.883 420 T HN 0.395 nan 8.240 nan 0.000 0.468 421 A N 1.946 124.675 122.820 -0.152 0.000 1.898 421 A HA 0.032 4.396 4.320 0.072 0.000 0.216 421 A C 2.531 179.999 177.584 -0.193 0.000 1.181 421 A CA 1.369 53.294 52.037 -0.185 0.000 0.620 421 A CB -0.738 18.135 19.000 -0.211 0.000 0.819 421 A HN 0.459 nan 8.150 nan 0.000 0.442 422 R N -1.100 119.270 120.500 -0.217 0.000 2.073 422 R HA -0.189 4.194 4.340 0.072 0.000 0.234 422 R C 1.952 178.045 176.300 -0.345 0.000 1.134 422 R CA 2.031 57.955 56.100 -0.293 0.000 0.952 422 R CB -0.392 29.688 30.300 -0.367 0.000 0.850 422 R HN 0.741 nan 8.270 nan 0.000 0.433 423 H N -0.750 118.233 119.070 -0.146 0.000 2.462 423 H HA 0.066 4.666 4.556 0.073 0.000 0.292 423 H C 1.902 177.125 175.328 -0.174 0.000 1.049 423 H CA 1.058 57.015 56.048 -0.152 0.000 1.334 423 H CB 0.148 29.834 29.762 -0.127 0.000 1.404 423 H HN 0.372 nan 8.280 nan 0.000 0.544 424 A N 0.713 123.477 122.820 -0.093 0.000 1.873 424 A HA -0.136 4.227 4.320 0.072 0.000 0.215 424 A C 2.193 179.643 177.584 -0.222 0.000 1.186 424 A CA 1.352 53.307 52.037 -0.136 0.000 0.616 424 A CB -0.685 18.227 19.000 -0.148 0.000 0.823 424 A HN 0.354 nan 8.150 nan 0.000 0.442 425 L N -0.463 120.585 121.223 -0.293 0.000 2.005 425 L HA -0.123 4.261 4.340 0.072 0.000 0.207 425 L C 2.586 179.075 176.870 -0.635 0.000 1.072 425 L CA 2.126 56.675 54.840 -0.484 0.000 0.744 425 L CB -0.387 41.402 42.059 -0.449 0.000 0.895 425 L HN 0.429 nan 8.230 nan 0.000 0.433 426 M N -1.581 117.774 119.600 -0.407 0.000 2.213 426 M HA -0.171 4.352 4.480 0.072 0.000 0.263 426 M C 2.495 178.679 176.300 -0.193 0.000 1.062 426 M CA 1.722 56.848 55.300 -0.290 0.000 1.105 426 M CB -0.592 31.887 32.600 -0.200 0.000 1.385 426 M HN 0.488 nan 8.290 nan 0.000 0.417 427 S N 1.035 116.639 115.700 -0.161 0.000 2.368 427 S HA -0.132 4.382 4.470 0.072 0.000 0.224 427 S C 1.822 176.362 174.600 -0.099 0.000 1.029 427 S CA 0.938 59.095 58.200 -0.071 0.000 0.988 427 S CB -0.219 62.948 63.200 -0.055 0.000 0.838 427 S HN 0.375 nan 8.310 nan 0.000 0.462 428 L N 1.966 123.041 121.223 -0.247 0.000 1.989 428 L HA -0.098 4.286 4.340 0.072 0.000 0.211 428 L C 2.251 178.753 176.870 -0.613 0.000 1.071 428 L CA 2.347 56.957 54.840 -0.383 0.000 0.749 428 L CB -1.190 40.606 42.059 -0.438 0.000 0.890 428 L HN 0.511 nan 8.230 nan 0.000 0.431 429 H N -2.032 116.571 119.070 -0.779 0.000 2.352 429 H HA -0.220 4.380 4.556 0.073 0.000 0.299 429 H C 2.129 177.356 175.328 -0.168 0.000 1.097 429 H CA 1.208 56.867 56.048 -0.647 0.000 1.311 429 H CB -0.259 29.261 29.762 -0.403 0.000 1.377 429 H HN 0.598 nan 8.280 nan 0.000 0.504 430 H N 0.772 119.809 119.070 -0.055 0.000 2.319 430 H HA -0.174 4.425 4.556 0.073 0.000 0.297 430 H C 2.075 177.458 175.328 0.092 0.000 1.097 430 H CA 1.810 57.858 56.048 -0.000 0.000 1.285 430 H CB -0.137 29.529 29.762 -0.160 0.000 1.368 430 H HN 0.356 nan 8.280 nan 0.000 0.495 431 C N 0.334 119.537 119.300 -0.162 0.000 2.435 431 C HA -0.139 4.364 4.460 0.072 0.000 0.279 431 C C 2.602 177.653 174.990 0.102 0.000 1.321 431 C CA 0.242 59.182 59.018 -0.130 0.000 1.752 431 C CB -1.478 26.248 27.740 -0.023 0.000 1.959 431 C HN 0.710 nan 8.230 nan 0.000 0.500 432 W N 0.741 122.041 121.300 -0.001 0.000 2.358 432 W HA -0.066 4.638 4.660 0.074 0.000 0.303 432 W C 2.376 178.883 176.519 -0.020 0.000 1.208 432 W CA 0.659 57.998 57.345 -0.010 0.000 1.274 432 W CB -1.696 27.748 29.460 -0.026 0.000 1.138 432 W HN 0.131 nan 8.180 nan 0.000 0.515 433 V N 0.356 120.415 119.914 0.242 0.000 2.287 433 V HA -0.299 3.865 4.120 0.072 0.000 0.248 433 V C 2.338 178.462 176.094 0.050 0.000 1.053 433 V CA 1.544 63.928 62.300 0.140 0.000 1.027 433 V CB -1.143 30.792 31.823 0.187 0.000 0.646 433 V HN -0.009 nan 8.190 nan 0.000 0.447 434 L N 0.409 121.635 121.223 0.005 0.000 2.046 434 L HA -0.134 4.249 4.340 0.072 0.000 0.208 434 L C 2.197 179.034 176.870 -0.056 0.000 1.077 434 L CA 1.772 56.564 54.840 -0.079 0.000 0.747 434 L CB -1.155 40.834 42.059 -0.116 0.000 0.896 434 L HN 0.343 nan 8.230 nan 0.000 0.432 435 N N -0.500 118.204 118.700 0.008 0.000 2.381 435 N HA -0.056 4.728 4.740 0.072 0.000 0.182 435 N C 1.547 177.065 175.510 0.014 0.000 1.025 435 N CA 1.133 54.197 53.050 0.023 0.000 0.888 435 N CB -0.094 38.433 38.487 0.066 0.000 0.965 435 N HN 0.348 nan 8.380 nan 0.000 0.438 436 A N -0.426 122.407 122.820 0.022 0.000 2.275 436 A HA 0.453 4.816 4.320 0.072 0.000 0.212 436 A C 1.397 178.981 177.584 0.000 0.000 1.201 436 A CA 0.629 52.677 52.037 0.019 0.000 0.843 436 A CB -0.144 18.883 19.000 0.046 0.000 0.873 436 A HN 0.269 nan 8.150 nan 0.000 0.492 437 G N -1.986 106.785 108.800 -0.048 0.000 2.144 437 G HA2 -0.004 4.000 3.960 0.072 0.000 0.218 437 G HA3 -0.004 4.000 3.960 0.072 0.000 0.218 437 G C 0.643 175.425 174.900 -0.197 0.000 0.988 437 G CA 0.171 45.218 45.100 -0.089 0.000 0.659 437 G HN 1.294 nan 8.290 nan 0.000 0.522 438 G N -1.120 107.561 108.800 -0.199 0.000 2.535 438 G HA2 0.688 4.692 3.960 0.072 0.000 0.303 438 G HA3 0.688 4.692 3.960 0.072 0.000 0.303 438 G C -0.529 174.066 174.900 -0.508 0.000 1.237 438 G CA -0.447 44.555 45.100 -0.162 0.000 0.986 438 G HN 0.497 nan 8.290 nan 0.000 0.494 439 H N -1.477 117.590 119.070 -0.005 0.000 3.037 439 H HA 0.343 4.943 4.556 0.072 0.000 0.355 439 H C -1.531 173.725 175.328 -0.120 0.000 1.263 439 H CA -0.426 55.634 56.048 0.021 0.000 1.129 439 H CB 1.938 31.704 29.762 0.007 0.000 1.861 439 H HN 0.340 nan 8.280 nan 0.000 0.546 440 F N 1.579 121.698 119.950 0.280 0.000 2.492 440 F HA 0.521 5.092 4.527 0.073 0.000 0.327 440 F C 0.615 176.473 175.800 0.096 0.000 1.079 440 F CA -0.774 57.345 58.000 0.198 0.000 0.967 440 F CB 1.576 40.700 39.000 0.206 0.000 1.169 440 F HN 0.327 nan 8.300 nan 0.000 0.472 441 I N -1.091 119.577 120.570 0.164 0.000 3.042 441 I HA 0.634 4.848 4.170 0.072 0.000 0.310 441 I C -1.120 175.050 176.117 0.088 0.000 1.117 441 I CA -1.168 60.157 61.300 0.042 0.000 1.003 441 I CB 2.090 40.009 38.000 -0.136 0.000 1.228 441 I HN 0.485 nan 8.210 nan 0.000 0.443 442 D N 1.839 122.302 120.400 0.105 0.000 2.478 442 D HA 0.141 4.824 4.640 0.072 0.000 0.274 442 D C 0.578 177.026 176.300 0.246 0.000 1.234 442 D CA -0.174 53.923 54.000 0.162 0.000 1.069 442 D CB 0.545 41.407 40.800 0.102 0.000 1.113 442 D HN 0.663 nan 8.370 nan 0.000 0.571 443 E N -1.077 119.246 120.200 0.206 0.000 2.267 443 E HA -0.107 4.287 4.350 0.072 0.000 0.197 443 E C 0.847 177.545 176.600 0.163 0.000 0.998 443 E CA 0.978 57.486 56.400 0.180 0.000 0.830 443 E CB -0.192 29.555 29.700 0.078 0.000 0.751 443 E HN 0.327 nan 8.360 nan 0.000 0.491 444 N N -0.625 118.145 118.700 0.118 0.000 2.280 444 N HA 0.091 4.875 4.740 0.072 0.000 0.192 444 N C 0.641 176.195 175.510 0.073 0.000 1.109 444 N CA 0.832 53.931 53.050 0.081 0.000 0.855 444 N CB 1.261 39.777 38.487 0.049 0.000 0.974 444 N HN 0.235 nan 8.380 nan 0.000 0.482 445 G N 0.265 109.117 108.800 0.087 0.000 2.132 445 G HA2 -0.248 3.755 3.960 0.072 0.000 0.228 445 G HA3 -0.248 3.755 3.960 0.072 0.000 0.228 445 G C -0.282 174.610 174.900 -0.013 0.000 1.000 445 G CA -0.022 45.084 45.100 0.009 0.000 0.693 445 G HN 0.269 nan 8.290 nan 0.000 0.515 446 S N -0.169 115.540 115.700 0.014 0.000 2.499 446 S HA 0.516 5.029 4.470 0.072 0.000 0.279 446 S C 0.687 175.298 174.600 0.017 0.000 1.219 446 S CA -0.634 57.571 58.200 0.009 0.000 1.062 446 S CB 1.475 64.688 63.200 0.021 0.000 0.978 446 S HN 0.550 nan 8.310 nan 0.000 0.489 447 R N 2.561 123.063 120.500 0.004 0.000 2.522 447 R HA 0.180 4.564 4.340 0.072 0.000 0.284 447 R C -0.537 175.810 176.300 0.079 0.000 1.032 447 R CA -0.007 56.113 56.100 0.034 0.000 1.049 447 R CB 0.085 30.376 30.300 -0.015 0.000 0.956 447 R HN 0.567 nan 8.270 nan 0.000 0.422 448 L N 6.590 127.894 121.223 0.136 0.000 2.418 448 L HA 0.417 4.801 4.340 0.072 0.000 0.265 448 L C -1.516 175.442 176.870 0.146 0.000 1.143 448 L CA -1.945 52.973 54.840 0.130 0.000 0.809 448 L CB 0.875 43.025 42.059 0.151 0.000 1.124 448 L HN 0.614 nan 8.230 nan 0.000 0.456 449 P HA 0.155 nan 4.420 nan 0.000 0.277 449 P C -0.017 177.375 177.300 0.153 0.000 1.271 449 P CA -0.499 62.669 63.100 0.113 0.000 0.795 449 P CB 0.948 32.690 31.700 0.071 0.000 1.101 450 A N 0.611 123.524 122.820 0.154 0.000 1.972 450 A HA -0.019 4.344 4.320 0.072 0.000 0.219 450 A C 1.346 179.044 177.584 0.190 0.000 1.169 450 A CA 1.175 53.336 52.037 0.207 0.000 0.635 450 A CB -0.865 18.213 19.000 0.130 0.000 0.810 450 A HN 0.523 nan 8.150 nan 0.000 0.446 451 I N 1.568 122.193 120.570 0.092 0.000 2.595 451 I HA 0.226 4.439 4.170 0.072 0.000 0.275 451 I C -2.509 173.615 176.117 0.010 0.000 1.092 451 I CA -1.867 59.454 61.300 0.036 0.000 1.145 451 I CB 1.479 39.494 38.000 0.025 0.000 1.276 451 I HN 0.091 nan 8.210 nan 0.000 0.497 452 P HA 0.175 nan 4.420 nan 0.000 0.271 452 P C -0.260 177.026 177.300 -0.023 0.000 1.218 452 P CA -0.335 62.757 63.100 -0.012 0.000 0.780 452 P CB 0.771 32.456 31.700 -0.024 0.000 0.901 453 R N 0.984 121.476 120.500 -0.013 0.000 2.640 453 R HA 0.071 4.454 4.340 0.072 0.000 0.270 453 R C 0.471 176.754 176.300 -0.029 0.000 1.024 453 R CA 0.099 56.188 56.100 -0.018 0.000 1.085 453 R CB -0.137 30.157 30.300 -0.010 0.000 0.963 453 R HN 0.475 nan 8.270 nan 0.000 0.426 454 S N 2.552 118.232 115.700 -0.034 0.000 3.638 454 S HA 0.017 4.530 4.470 0.072 0.000 0.225 454 S C 0.846 175.426 174.600 -0.033 0.000 1.069 454 S CA 0.570 58.744 58.200 -0.043 0.000 1.170 454 S CB -0.319 62.856 63.200 -0.042 0.000 1.603 454 S HN 0.746 nan 8.310 nan 0.000 0.518 455 A N 2.090 124.892 122.820 -0.031 0.000 2.681 455 A HA -0.212 4.152 4.320 0.072 0.000 0.304 455 A C 1.103 178.678 177.584 -0.016 0.000 1.516 455 A CA 0.735 52.759 52.037 -0.021 0.000 0.837 455 A CB -2.488 16.499 19.000 -0.022 0.000 0.998 455 A HN 1.814 nan 8.150 nan 0.000 0.466 478 P HA 0.342 nan 4.420 nan 0.000 0.269 478 P C -0.304 176.895 177.300 -0.169 0.000 1.209 478 P CA 0.105 63.111 63.100 -0.157 0.000 0.776 478 P CB 0.852 32.455 31.700 -0.162 0.000 0.876 479 I N 1.802 122.175 120.570 -0.328 0.000 2.662 479 I HA -0.030 4.183 4.170 0.072 0.000 0.285 479 I C 0.940 176.863 176.117 -0.324 0.000 1.161 479 I CA 0.181 61.225 61.300 -0.427 0.000 1.415 479 I CB -0.212 37.266 38.000 -0.869 0.000 1.385 479 I HN 0.342 nan 8.210 nan 0.000 0.552 480 Q N 5.592 125.281 119.800 -0.185 0.000 2.307 480 Q HA 0.341 4.725 4.340 0.072 0.000 0.259 480 Q C -0.784 175.178 176.000 -0.063 0.000 0.998 480 Q CA -0.055 55.689 55.803 -0.100 0.000 0.923 480 Q CB 1.537 30.256 28.738 -0.033 0.000 1.196 480 Q HN 0.691 nan 8.270 nan 0.000 0.416 481 C N 3.367 122.637 119.300 -0.049 0.000 2.811 481 C HA 0.499 5.003 4.460 0.072 0.000 0.352 481 C C -1.472 173.558 174.990 0.067 0.000 1.098 481 C CA -0.323 58.729 59.018 0.057 0.000 1.295 481 C CB 1.558 29.362 27.740 0.107 0.000 1.758 481 C HN 1.007 nan 8.230 nan 0.000 0.488 482 E N 4.758 125.032 120.200 0.124 0.000 2.278 482 E HA 0.614 5.007 4.350 0.072 0.000 0.272 482 E C -1.624 175.087 176.600 0.185 0.000 0.890 482 E CA -0.436 56.092 56.400 0.214 0.000 0.770 482 E CB 1.482 31.245 29.700 0.105 0.000 1.212 482 E HN 0.742 nan 8.360 nan 0.000 0.415 483 I N 2.867 123.563 120.570 0.211 0.000 2.389 483 I HA 0.173 4.386 4.170 0.072 0.000 0.288 483 I C 0.280 176.406 176.117 0.014 0.000 0.999 483 I CA -0.595 60.674 61.300 -0.052 0.000 1.129 483 I CB 1.935 39.823 38.000 -0.186 0.000 1.288 483 I HN 0.394 nan 8.210 nan 0.000 0.444 484 S N 6.996 122.718 115.700 0.036 0.000 2.552 484 S HA 0.128 4.641 4.470 0.072 0.000 0.289 484 S C -1.567 173.083 174.600 0.083 0.000 1.304 484 S CA -0.733 57.510 58.200 0.071 0.000 1.063 484 S CB 0.832 64.067 63.200 0.059 0.000 0.848 484 S HN 0.374 nan 8.310 nan 0.000 0.499 485 P HA -0.023 nan 4.420 nan 0.000 0.222 485 P C 1.084 178.461 177.300 0.129 0.000 1.147 485 P CA 0.908 64.090 63.100 0.136 0.000 0.790 485 P CB 0.056 31.838 31.700 0.136 0.000 0.780 486 L N -1.664 119.621 121.223 0.104 0.000 2.275 486 L HA -0.121 4.263 4.340 0.072 0.000 0.215 486 L C 1.976 178.894 176.870 0.080 0.000 1.119 486 L CA 0.910 55.807 54.840 0.096 0.000 0.790 486 L CB -0.548 41.566 42.059 0.091 0.000 0.919 486 L HN 0.004 nan 8.230 nan 0.000 0.443 487 I N -1.989 118.612 120.570 0.053 0.000 2.494 487 I HA 0.002 4.216 4.170 0.072 0.000 0.250 487 I C 0.991 177.125 176.117 0.028 0.000 1.112 487 I CA 0.800 62.114 61.300 0.024 0.000 1.438 487 I CB -0.135 37.811 38.000 -0.090 0.000 1.111 487 I HN 0.027 nan 8.210 nan 0.000 0.431 488 S N -1.169 114.540 115.700 0.015 0.000 2.720 488 S HA 0.272 4.785 4.470 0.072 0.000 0.278 488 S C 0.152 174.732 174.600 -0.033 0.000 1.172 488 S CA -0.571 57.588 58.200 -0.069 0.000 1.019 488 S CB 0.863 63.936 63.200 -0.211 0.000 1.049 488 S HN 0.214 nan 8.310 nan 0.000 0.483 489 Y N 4.538 124.758 120.300 -0.134 0.000 2.220 489 Y HA 0.355 4.949 4.550 0.073 0.000 0.291 489 Y C 1.374 177.204 175.900 -0.116 0.000 1.129 489 Y CA 1.807 59.874 58.100 -0.055 0.000 1.161 489 Y CB 0.252 38.695 38.460 -0.029 0.000 0.997 489 Y HN 0.742 nan 8.280 nan 0.000 0.522 490 A N -1.626 120.997 122.820 -0.329 0.000 2.573 490 A HA 0.558 4.922 4.320 0.072 0.000 0.269 490 A C 1.056 177.853 177.584 -1.311 0.000 0.901 490 A CA 0.318 52.026 52.037 -0.549 0.000 1.066 490 A CB -0.474 18.485 19.000 -0.068 0.000 1.221 490 A HN 0.781 nan 8.150 nan 0.000 0.483 491 G N 0.182 107.694 108.800 -2.147 0.000 2.195 491 G HA2 -0.201 3.802 3.960 0.072 0.000 0.224 491 G HA3 -0.201 3.802 3.960 0.072 0.000 0.224 491 G C 0.165 174.646 174.900 -0.698 0.000 0.990 491 G CA 0.260 44.203 45.100 -1.928 0.000 0.639 491 G HN 0.999 nan 8.290 nan 0.000 0.514 492 E N 1.140 121.065 120.200 -0.458 0.000 2.312 492 E HA 0.491 4.884 4.350 0.072 0.000 0.259 492 E C 1.139 177.671 176.600 -0.114 0.000 1.122 492 E CA 0.285 56.566 56.400 -0.198 0.000 0.922 492 E CB 0.532 30.167 29.700 -0.109 0.000 1.109 492 E HN 1.692 nan 8.360 nan 0.000 0.442 493 G N 1.004 109.785 108.800 -0.032 0.000 2.249 493 G HA2 -0.245 3.758 3.960 0.072 0.000 0.273 493 G HA3 -0.245 3.758 3.960 0.072 0.000 0.273 493 G C 0.410 175.375 174.900 0.107 0.000 1.036 493 G CA 0.692 45.810 45.100 0.032 0.000 0.824 493 G HN 0.438 nan 8.290 nan 0.000 0.504 494 L N -1.413 119.858 121.223 0.080 0.000 2.731 494 L HA 0.261 4.645 4.340 0.072 0.000 0.240 494 L C 2.297 179.265 176.870 0.164 0.000 1.120 494 L CA 0.342 55.288 54.840 0.176 0.000 0.913 494 L CB 0.170 42.282 42.059 0.089 0.000 1.213 494 L HN 0.153 nan 8.230 nan 0.000 0.515 495 E N 0.601 120.845 120.200 0.074 0.000 2.085 495 E HA -0.221 4.172 4.350 0.072 0.000 0.194 495 E C 2.291 178.909 176.600 0.029 0.000 0.994 495 E CA 1.763 58.190 56.400 0.045 0.000 0.801 495 E CB -0.137 29.570 29.700 0.012 0.000 0.743 495 E HN 0.426 nan 8.360 nan 0.000 0.453 496 S N -0.672 115.004 115.700 -0.040 0.000 2.447 496 S HA -0.148 4.365 4.470 0.072 0.000 0.233 496 S C 1.691 176.203 174.600 -0.147 0.000 1.006 496 S CA 0.723 58.840 58.200 -0.139 0.000 0.957 496 S CB -0.389 62.659 63.200 -0.253 0.000 0.773 496 S HN 0.333 nan 8.310 nan 0.000 0.507 497 Y N -0.029 120.287 120.300 0.027 0.000 2.503 497 Y HA 0.379 4.973 4.550 0.074 0.000 0.278 497 Y C 2.211 178.193 175.900 0.137 0.000 1.111 497 Y CA 0.207 58.336 58.100 0.048 0.000 1.270 497 Y CB 0.354 38.810 38.460 -0.007 0.000 1.063 497 Y HN 0.214 nan 8.280 nan 0.000 0.548 498 V N -1.208 118.879 119.914 0.287 0.000 3.539 498 V HA 0.345 4.509 4.120 0.072 0.000 0.262 498 V C 0.885 177.093 176.094 0.189 0.000 1.381 498 V CA 0.112 62.599 62.300 0.312 0.000 1.060 498 V CB -0.064 31.873 31.823 0.191 0.000 0.842 498 V HN 0.171 nan 8.190 nan 0.000 0.445 499 A N 0.936 123.820 122.820 0.107 0.000 2.566 499 A HA 0.166 4.529 4.320 0.072 0.000 0.245 499 A C 0.938 178.555 177.584 0.055 0.000 1.056 499 A CA 0.819 52.892 52.037 0.060 0.000 0.757 499 A CB -0.442 18.579 19.000 0.035 0.000 0.979 499 A HN 0.648 nan 8.150 nan 0.000 0.508 500 D N 0.070 120.513 120.400 0.071 0.000 3.077 500 D HA -0.145 4.539 4.640 0.072 0.000 0.217 500 D C 0.087 176.402 176.300 0.025 0.000 1.162 500 D CA 1.901 55.951 54.000 0.083 0.000 0.943 500 D CB -1.006 39.816 40.800 0.037 0.000 1.122 500 D HN 0.796 nan 8.370 nan 0.000 0.413 501 K N 0.571 120.958 120.400 -0.022 0.000 2.095 501 K HA 0.524 4.888 4.320 0.072 0.000 0.252 501 K C 0.316 176.656 176.600 -0.432 0.000 0.977 501 K CA -0.368 55.752 56.287 -0.279 0.000 0.900 501 K CB 1.469 33.740 32.500 -0.382 0.000 1.060 501 K HN 0.013 nan 8.250 nan 0.000 0.449 502 E N 1.348 121.131 120.200 -0.694 0.000 2.248 502 E HA 0.382 4.775 4.350 0.072 0.000 0.267 502 E C -1.258 174.840 176.600 -0.838 0.000 0.877 502 E CA -0.588 55.490 56.400 -0.538 0.000 0.759 502 E CB 1.393 30.916 29.700 -0.295 0.000 1.182 502 E HN 0.254 nan 8.360 nan 0.000 0.418 503 F N 0.197 119.973 119.950 -0.290 0.000 2.563 503 F HA 0.361 4.932 4.527 0.073 0.000 0.316 503 F C -0.074 175.667 175.800 -0.098 0.000 1.076 503 F CA -0.959 56.905 58.000 -0.226 0.000 0.921 503 F CB 1.381 40.206 39.000 -0.292 0.000 1.209 503 F HN 0.412 nan 8.300 nan 0.000 0.462 504 H N 0.932 120.173 119.070 0.285 0.000 2.594 504 H HA 0.584 5.183 4.556 0.072 0.000 0.304 504 H C -0.005 175.512 175.328 0.314 0.000 1.068 504 H CA -0.538 55.668 56.048 0.263 0.000 1.308 504 H CB 0.902 30.764 29.762 0.167 0.000 1.409 504 H HN 0.796 nan 8.280 nan 0.000 0.460 505 A N 4.953 128.058 122.820 0.476 0.000 2.425 505 A HA 0.281 4.644 4.320 0.072 0.000 0.242 505 A C -2.069 175.642 177.584 0.212 0.000 1.077 505 A CA -1.293 50.947 52.037 0.339 0.000 0.781 505 A CB -0.160 18.943 19.000 0.172 0.000 1.020 505 A HN 0.512 nan 8.150 nan 0.000 0.494 506 P HA 0.284 nan 4.420 nan 0.000 0.276 506 P C -0.792 176.616 177.300 0.180 0.000 1.243 506 P CA -0.015 63.164 63.100 0.132 0.000 0.768 506 P CB 0.538 32.286 31.700 0.080 0.000 0.856 507 L N 4.942 126.291 121.223 0.209 0.000 2.322 507 L HA 0.585 4.969 4.340 0.072 0.000 0.281 507 L C -1.058 175.869 176.870 0.094 0.000 1.014 507 L CA -0.782 54.156 54.840 0.163 0.000 0.815 507 L CB 0.784 42.964 42.059 0.202 0.000 1.247 507 L HN 0.305 nan 8.230 nan 0.000 0.421 508 I N 5.779 126.387 120.570 0.064 0.000 2.498 508 I HA 0.425 4.638 4.170 0.072 0.000 0.290 508 I C -0.675 175.421 176.117 -0.034 0.000 1.032 508 I CA -0.537 60.800 61.300 0.062 0.000 1.073 508 I CB 2.420 40.505 38.000 0.143 0.000 1.251 508 I HN 0.498 nan 8.210 nan 0.000 0.426 509 I N 5.607 126.121 120.570 -0.094 0.000 2.418 509 I HA 0.349 4.563 4.170 0.072 0.000 0.287 509 I C -1.065 174.963 176.117 -0.149 0.000 1.008 509 I CA -0.398 60.760 61.300 -0.237 0.000 1.104 509 I CB 1.566 39.331 38.000 -0.391 0.000 1.264 509 I HN 0.619 nan 8.210 nan 0.000 0.438 510 D N 3.180 123.517 120.400 -0.105 0.000 2.837 510 D HA 0.256 4.940 4.640 0.072 0.000 0.294 510 D C 0.453 176.761 176.300 0.014 0.000 1.158 510 D CA -0.552 53.447 54.000 -0.002 0.000 1.073 510 D CB 0.513 41.374 40.800 0.102 0.000 1.419 510 D HN 0.271 nan 8.370 nan 0.000 0.584 511 E N -0.539 119.704 120.200 0.072 0.000 2.160 511 E HA -0.079 4.315 4.350 0.072 0.000 0.195 511 E C 0.742 177.410 176.600 0.113 0.000 0.991 511 E CA 1.095 57.549 56.400 0.090 0.000 0.810 511 E CB -0.339 29.417 29.700 0.094 0.000 0.742 511 E HN 0.314 nan 8.360 nan 0.000 0.466 512 N N 0.431 119.226 118.700 0.158 0.000 2.313 512 N HA 0.149 4.932 4.740 0.072 0.000 0.207 512 N C 0.445 176.071 175.510 0.193 0.000 1.141 512 N CA 0.798 53.970 53.050 0.204 0.000 0.830 512 N CB 0.935 39.563 38.487 0.235 0.000 1.008 512 N HN 0.211 nan 8.380 nan 0.000 0.481 513 G N -0.145 108.683 108.800 0.047 0.000 2.512 513 G HA2 -0.235 3.769 3.960 0.072 0.000 0.210 513 G HA3 -0.235 3.769 3.960 0.072 0.000 0.210 513 G C -0.917 173.684 174.900 -0.499 0.000 1.295 513 G CA -0.674 44.360 45.100 -0.110 0.000 0.934 513 G HN 0.021 nan 8.290 nan 0.000 0.554 514 V N 2.800 122.439 119.914 -0.458 0.000 2.370 514 V HA 0.631 4.794 4.120 0.072 0.000 0.279 514 V C -0.316 175.454 176.094 -0.540 0.000 1.029 514 V CA -0.510 61.519 62.300 -0.452 0.000 0.870 514 V CB 1.216 32.971 31.823 -0.114 0.000 0.984 514 V HN 0.763 nan 8.190 nan 0.000 0.451 515 H N 3.275 122.360 119.070 0.025 0.000 2.689 515 H HA 0.494 5.093 4.556 0.073 0.000 0.346 515 H C -0.831 174.542 175.328 0.075 0.000 1.037 515 H CA -0.692 55.391 56.048 0.059 0.000 1.234 515 H CB 1.973 31.763 29.762 0.046 0.000 1.572 515 H HN 0.625 nan 8.280 nan 0.000 0.524 516 E N 3.596 123.930 120.200 0.223 0.000 2.109 516 E HA 0.307 4.700 4.350 0.072 0.000 0.278 516 E C 0.211 176.914 176.600 0.171 0.000 0.954 516 E CA -0.437 56.090 56.400 0.212 0.000 0.779 516 E CB 1.663 31.522 29.700 0.264 0.000 1.093 516 E HN 0.347 nan 8.360 nan 0.000 0.401 517 L N 0.000 121.309 121.223 0.143 0.000 2.949 517 L HA 0.000 4.383 4.340 0.072 0.000 0.249 517 L CA 0.000 54.898 54.840 0.097 0.000 0.813 517 L CB 0.000 42.105 42.059 0.076 0.000 0.961 517 L HN 0.000 nan 8.230 nan 0.000 0.502