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 3lx9_1_A DATA FIRST_RESID 32 DATA SEQUENCE LDNGLARTPT MGWLHWERFM cNLDcQEEPD ScISEKLFME MAELMVSEGW DATA SEQUENCE KDAGYEYLCI DDcWMAPQRD SEGRLQADPQ RFPHGIRQLA NYVHSKGLKL DATA SEQUENCE GIYADVGNKT cAGFPGSFGY YDIDAQTFAD WGVDLLKFDG cYCDSLENLA DATA SEQUENCE DGYKHMSLAL NRTGRSIVYS cSWPAYMWPF QKPNYTEIRQ YcNHWRNFAD DATA SEQUENCE IDDSWKSIKS ILDWTSFNQE RIVDVAGPGG WNDPDMLVIG NFGLSWNQQV DATA SEQUENCE TQMALWAIMA APLFMSNDLR HISPQAKALL QDKDVIAINQ DPLGKQGYQL DATA SEQUENCE RQGDNFEVWE RPLSGLAWAV AMINRQEIGG PRSYTIAVAS LGKGVAcNPA DATA SEQUENCE cFITQLLPVK RKLGFYEWTS RLRSHINPTG TVLLQLENTM Q 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.906 176.870 0.060 0.000 1.165 32 L CA 0.000 54.902 54.840 0.103 0.000 0.813 32 L CB 0.000 42.171 42.059 0.187 0.000 0.961 33 D N 2.369 122.785 120.400 0.027 0.000 2.845 33 D HA 0.252 4.893 4.640 0.000 0.000 0.235 33 D C 0.396 176.714 176.300 0.031 0.000 1.158 33 D CA 0.212 54.222 54.000 0.017 0.000 0.990 33 D CB 0.144 40.940 40.800 -0.006 0.000 1.094 33 D HN 0.576 nan 8.370 nan 0.000 0.486 34 N N 0.313 119.046 118.700 0.054 0.000 2.204 34 N HA 0.140 4.881 4.740 0.000 0.000 0.219 34 N C 1.351 176.902 175.510 0.070 0.000 1.151 34 N CA 0.153 53.240 53.050 0.061 0.000 0.867 34 N CB 0.320 38.854 38.487 0.078 0.000 1.043 34 N HN 0.171 nan 8.380 nan 0.000 0.516 35 G N 0.186 109.026 108.800 0.067 0.000 2.168 35 G HA2 -0.272 3.689 3.960 0.000 0.000 0.263 35 G HA3 -0.272 3.689 3.960 0.000 0.000 0.263 35 G C -0.346 174.615 174.900 0.103 0.000 0.977 35 G CA 0.748 45.892 45.100 0.073 0.000 0.659 35 G HN 0.364 nan 8.290 nan 0.000 0.533 36 L N -1.146 120.152 121.223 0.124 0.000 2.332 36 L HA 0.692 5.032 4.340 0.000 0.000 0.269 36 L C 1.507 178.498 176.870 0.202 0.000 1.016 36 L CA -0.551 54.389 54.840 0.168 0.000 0.809 36 L CB 1.653 43.820 42.059 0.179 0.000 1.280 36 L HN 1.168 nan 8.230 nan 0.000 0.447 37 A N 0.822 123.794 122.820 0.254 0.000 2.791 37 A HA -0.179 4.141 4.320 0.000 0.000 0.292 37 A C 1.470 179.328 177.584 0.458 0.000 1.487 37 A CA 0.522 52.782 52.037 0.372 0.000 0.760 37 A CB -1.215 18.063 19.000 0.464 0.000 1.031 37 A HN 0.757 nan 8.150 nan 0.000 0.503 38 R N 0.056 120.740 120.500 0.306 0.000 2.148 38 R HA -0.014 4.326 4.340 0.000 0.000 0.227 38 R C 1.238 177.795 176.300 0.428 0.000 1.103 38 R CA 1.622 57.893 56.100 0.284 0.000 0.983 38 R CB -0.992 29.408 30.300 0.167 0.000 0.874 38 R HN 1.155 nan 8.270 nan 0.000 0.451 39 T N -1.823 112.918 114.554 0.312 0.000 2.942 39 T HA 0.535 4.885 4.350 0.000 0.000 0.289 39 T C -2.916 171.639 174.700 -0.241 0.000 1.044 39 T CA -2.693 59.456 62.100 0.081 0.000 1.023 39 T CB 2.713 71.545 68.868 -0.060 0.000 1.123 39 T HN -0.251 nan 8.240 nan 0.000 0.512 40 P HA 0.140 nan 4.420 nan 0.000 0.262 40 P C -0.012 176.951 177.300 -0.561 0.000 1.182 40 P CA 0.081 62.464 63.100 -1.194 0.000 0.761 40 P CB -0.136 30.866 31.700 -1.163 0.000 0.795 41 T N 4.927 119.209 114.554 -0.453 0.000 2.934 41 T HA 0.142 4.492 4.350 0.000 0.000 0.306 41 T C 0.506 174.870 174.700 -0.561 0.000 1.042 41 T CA 0.464 62.350 62.100 -0.357 0.000 1.145 41 T CB -0.242 68.459 68.868 -0.279 0.000 0.982 41 T HN 0.282 nan 8.240 nan 0.000 0.544 42 M N 2.468 121.895 119.600 -0.289 0.000 2.383 42 M HA 0.640 5.120 4.480 0.000 0.000 0.325 42 M C 0.580 176.934 176.300 0.089 0.000 1.092 42 M CA -0.448 54.701 55.300 -0.252 0.000 0.961 42 M CB 2.333 34.742 32.600 -0.318 0.000 1.672 42 M HN 0.909 nan 8.290 nan 0.000 0.438 43 G N 1.468 110.431 108.800 0.272 0.000 2.348 43 G HA2 0.374 4.335 3.960 0.000 0.000 0.296 43 G HA3 0.374 4.335 3.960 0.000 0.000 0.296 43 G C -2.968 172.303 174.900 0.617 0.000 1.258 43 G CA -0.711 44.733 45.100 0.573 0.000 0.868 43 G HN 0.725 nan 8.290 nan 0.000 0.488 44 W N -0.164 121.387 121.300 0.417 0.000 2.785 44 W HA 0.781 5.441 4.660 0.000 0.000 0.333 44 W C -1.688 175.023 176.519 0.319 0.000 1.062 44 W CA -1.005 56.488 57.345 0.248 0.000 1.233 44 W CB 2.088 31.587 29.460 0.064 0.000 1.413 44 W HN 0.553 nan 8.180 nan 0.000 0.489 45 L N 6.402 127.382 121.223 -0.405 0.000 2.438 45 L HA 0.274 4.614 4.340 0.000 0.000 0.270 45 L C 1.109 177.490 176.870 -0.815 0.000 0.972 45 L CA -0.512 54.108 54.840 -0.367 0.000 0.831 45 L CB 1.196 43.114 42.059 -0.235 0.000 1.273 45 L HN 0.738 nan 8.230 nan 0.000 0.405 46 H N 3.420 122.174 119.070 -0.526 0.000 2.546 46 H HA -0.107 4.449 4.556 0.000 0.000 0.277 46 H C 1.191 176.516 175.328 -0.005 0.000 1.004 46 H CA 0.824 56.614 56.048 -0.430 0.000 1.231 46 H CB 0.039 29.861 29.762 0.100 0.000 1.382 46 H HN 0.844 nan 8.280 nan 0.000 0.580 47 W N 2.478 123.478 121.300 -0.501 0.000 2.354 47 W HA -0.175 4.485 4.660 0.000 0.000 0.315 47 W C 2.157 178.627 176.519 -0.082 0.000 1.206 47 W CA 1.649 58.793 57.345 -0.335 0.000 1.290 47 W CB -0.024 29.250 29.460 -0.310 0.000 1.152 47 W HN 0.254 nan 8.180 nan 0.000 0.489 48 E N 0.923 121.043 120.200 -0.133 0.000 2.051 48 E HA -0.272 4.079 4.350 0.000 0.000 0.192 48 E C 2.140 178.593 176.600 -0.245 0.000 0.991 48 E CA 1.601 57.885 56.400 -0.195 0.000 0.799 48 E CB -0.300 29.361 29.700 -0.065 0.000 0.748 48 E HN 0.102 nan 8.360 nan 0.000 0.449 49 R N -0.849 119.530 120.500 -0.200 0.000 2.093 49 R HA 0.003 4.343 4.340 0.000 0.000 0.224 49 R C 1.968 177.985 176.300 -0.473 0.000 1.101 49 R CA 1.305 57.221 56.100 -0.307 0.000 0.979 49 R CB -0.492 29.609 30.300 -0.332 0.000 0.877 49 R HN 0.164 nan 8.270 nan 0.000 0.441 50 F N -0.860 119.062 119.950 -0.047 0.000 2.653 50 F HA 0.362 4.890 4.527 0.000 0.000 0.288 50 F C 1.186 176.919 175.800 -0.111 0.000 1.121 50 F CA 0.297 58.291 58.000 -0.010 0.000 1.384 50 F CB 0.112 39.160 39.000 0.080 0.000 1.115 50 F HN -0.144 nan 8.300 nan 0.000 0.599 51 M N -1.174 118.314 119.600 -0.188 0.000 7.319 51 M HA -0.411 4.070 4.480 0.000 0.000 0.311 51 M C 0.345 176.499 176.300 -0.242 0.000 0.480 51 M CA 1.579 56.334 55.300 -0.907 0.000 1.311 51 M CB -1.473 30.663 32.600 -0.773 0.000 0.421 51 M HN 0.171 nan 8.290 nan 0.000 0.799 52 c N 2.371 120.906 118.600 -0.108 0.000 2.641 52 c HA 0.386 4.956 4.570 0.000 0.000 0.294 52 c C 0.091 174.277 174.090 0.159 0.000 1.496 52 c CA -0.535 55.932 56.329 0.231 0.000 1.672 52 c CB -1.657 41.089 42.510 0.392 0.000 2.763 52 c HN 0.471 nan 8.230 nan 0.000 0.545 53 N N 1.492 120.260 118.700 0.113 0.000 2.402 53 N HA 0.189 4.930 4.740 0.000 0.000 0.259 53 N C 0.638 176.207 175.510 0.099 0.000 1.167 53 N CA 0.111 53.215 53.050 0.091 0.000 0.949 53 N CB 0.397 38.935 38.487 0.085 0.000 1.212 53 N HN 0.631 nan 8.380 nan 0.000 0.493 54 L N 0.950 122.239 121.223 0.109 0.000 2.607 54 L HA 0.212 4.552 4.340 0.000 0.000 0.228 54 L C 0.418 177.331 176.870 0.071 0.000 1.123 54 L CA 0.018 54.923 54.840 0.109 0.000 0.890 54 L CB 0.012 42.164 42.059 0.155 0.000 1.103 54 L HN 0.338 nan 8.230 nan 0.000 0.468 55 D N -0.155 120.277 120.400 0.054 0.000 2.522 55 D HA 0.113 4.754 4.640 0.000 0.000 0.218 55 D C 0.856 177.168 176.300 0.020 0.000 1.149 55 D CA -0.178 53.843 54.000 0.035 0.000 0.981 55 D CB 0.555 41.373 40.800 0.030 0.000 1.041 55 D HN 0.107 nan 8.370 nan 0.000 0.518 56 c N 1.969 120.575 118.600 0.011 0.000 2.500 56 c HA -0.008 4.562 4.570 0.000 0.000 0.273 56 c C 2.290 176.376 174.090 -0.006 0.000 1.428 56 c CA -0.196 56.128 56.329 -0.007 0.000 1.766 56 c CB -0.623 41.872 42.510 -0.024 0.000 1.817 56 c HN 0.589 nan 8.230 nan 0.000 0.543 57 Q N 1.673 121.474 119.800 0.001 0.000 1.990 57 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 57 Q C 2.184 178.184 176.000 -0.000 0.000 0.980 57 Q CA 1.814 57.617 55.803 0.000 0.000 0.832 57 Q CB -0.114 28.627 28.738 0.004 0.000 0.897 57 Q HN 0.518 nan 8.270 nan 0.000 0.427 58 E N 0.128 120.330 120.200 0.003 0.000 2.170 58 E HA -0.020 4.330 4.350 0.000 0.000 0.191 58 E C 0.067 176.668 176.600 0.002 0.000 0.981 58 E CA 0.674 57.075 56.400 0.001 0.000 0.830 58 E CB 0.312 30.012 29.700 0.002 0.000 0.775 58 E HN 0.446 nan 8.360 nan 0.000 0.470 59 E N 0.774 120.977 120.200 0.005 0.000 3.651 59 E HA 0.108 4.458 4.350 0.000 0.000 0.220 59 E C -1.996 174.608 176.600 0.007 0.000 1.222 59 E CA -1.257 55.150 56.400 0.011 0.000 1.114 59 E CB 1.262 30.974 29.700 0.021 0.000 1.278 59 E HN -0.020 nan 8.360 nan 0.000 0.412 60 P HA -0.122 nan 4.420 nan 0.000 0.222 60 P C 0.308 177.588 177.300 -0.034 0.000 1.147 60 P CA 0.991 64.077 63.100 -0.024 0.000 0.790 60 P CB 0.446 32.131 31.700 -0.024 0.000 0.780 61 D N -0.876 119.520 120.400 -0.006 0.000 2.339 61 D HA -0.000 4.640 4.640 0.000 0.000 0.217 61 D C 1.586 177.909 176.300 0.038 0.000 1.050 61 D CA 0.797 54.799 54.000 0.002 0.000 0.856 61 D CB 0.136 40.959 40.800 0.038 0.000 0.922 61 D HN 0.300 nan 8.370 nan 0.000 0.518 62 S N -0.821 114.921 115.700 0.070 0.000 2.687 62 S HA 0.047 4.517 4.470 0.000 0.000 0.247 62 S C 1.045 175.717 174.600 0.120 0.000 1.050 62 S CA -0.567 57.758 58.200 0.208 0.000 1.063 62 S CB -0.727 62.654 63.200 0.300 0.000 1.039 62 S HN 0.284 nan 8.310 nan 0.000 0.580 63 c N 2.403 121.010 118.600 0.012 0.000 2.656 63 c HA 0.638 5.208 4.570 0.000 0.000 0.391 63 c C 0.672 174.706 174.090 -0.093 0.000 1.300 63 c CA -1.233 55.092 56.329 -0.007 0.000 2.302 63 c CB -0.914 41.589 42.510 -0.010 0.000 2.655 63 c HN 0.444 nan 8.230 nan 0.000 0.656 64 I N 4.458 125.003 120.570 -0.042 0.000 2.389 64 I HA 0.273 4.443 4.170 0.000 0.000 0.295 64 I C 0.878 176.975 176.117 -0.034 0.000 1.117 64 I CA 0.998 62.275 61.300 -0.038 0.000 1.317 64 I CB -1.166 36.882 38.000 0.079 0.000 1.431 64 I HN 1.026 nan 8.210 nan 0.000 0.521 65 S N 4.000 119.554 115.700 -0.244 0.000 2.618 65 S HA 0.417 4.888 4.470 0.000 0.000 0.277 65 S C 0.785 174.949 174.600 -0.726 0.000 1.138 65 S CA -0.735 57.048 58.200 -0.695 0.000 0.844 65 S CB 2.028 64.986 63.200 -0.404 0.000 1.127 65 S HN 0.613 nan 8.310 nan 0.000 0.474 66 E N 1.080 120.631 120.200 -1.081 0.000 2.160 66 E HA -0.219 4.131 4.350 0.000 0.000 0.195 66 E C 1.625 178.135 176.600 -0.150 0.000 0.991 66 E CA 1.103 57.298 56.400 -0.341 0.000 0.810 66 E CB -0.251 29.345 29.700 -0.173 0.000 0.742 66 E HN 0.659 nan 8.360 nan 0.000 0.466 67 K N 0.497 120.761 120.400 -0.226 0.000 2.097 67 K HA -0.150 4.170 4.320 0.000 0.000 0.206 67 K C 2.228 178.703 176.600 -0.208 0.000 1.049 67 K CA 1.013 57.185 56.287 -0.192 0.000 0.933 67 K CB -0.116 32.279 32.500 -0.175 0.000 0.717 67 K HN 0.174 nan 8.250 nan 0.000 0.442 68 L N 0.619 121.674 121.223 -0.281 0.000 2.012 68 L HA -0.149 4.192 4.340 0.000 0.000 0.210 68 L C 1.875 178.454 176.870 -0.485 0.000 1.073 68 L CA 1.775 56.339 54.840 -0.460 0.000 0.748 68 L CB -0.491 41.148 42.059 -0.698 0.000 0.891 68 L HN 0.112 nan 8.230 nan 0.000 0.431 69 F N -1.213 118.628 119.950 -0.181 0.000 2.206 69 F HA -0.135 4.392 4.527 0.000 0.000 0.298 69 F C 2.358 178.098 175.800 -0.100 0.000 1.090 69 F CA 1.286 59.221 58.000 -0.108 0.000 1.323 69 F CB -0.575 38.453 39.000 0.047 0.000 1.028 69 F HN 0.032 nan 8.300 nan 0.000 0.492 70 M N -0.282 119.345 119.600 0.045 0.000 2.117 70 M HA -0.203 4.277 4.480 0.000 0.000 0.262 70 M C 2.034 178.345 176.300 0.018 0.000 1.065 70 M CA 1.690 56.995 55.300 0.008 0.000 1.114 70 M CB -0.485 31.935 32.600 -0.300 0.000 1.361 70 M HN 0.131 nan 8.290 nan 0.000 0.408 71 E N -0.084 120.055 120.200 -0.103 0.000 2.077 71 E HA -0.179 4.171 4.350 0.000 0.000 0.193 71 E C 2.066 178.564 176.600 -0.170 0.000 0.989 71 E CA 1.140 57.466 56.400 -0.123 0.000 0.800 71 E CB -0.030 29.569 29.700 -0.168 0.000 0.746 71 E HN 0.407 nan 8.360 nan 0.000 0.452 72 M N 0.257 119.675 119.600 -0.304 0.000 2.117 72 M HA -0.085 4.395 4.480 0.000 0.000 0.262 72 M C 2.454 178.600 176.300 -0.258 0.000 1.065 72 M CA 1.216 56.236 55.300 -0.467 0.000 1.114 72 M CB -1.098 30.931 32.600 -0.952 0.000 1.361 72 M HN 0.110 nan 8.290 nan 0.000 0.408 73 A N 0.211 122.975 122.820 -0.094 0.000 1.902 73 A HA -0.184 4.136 4.320 0.000 0.000 0.217 73 A C 2.103 179.695 177.584 0.014 0.000 1.181 73 A CA 1.831 53.874 52.037 0.011 0.000 0.623 73 A CB -0.716 18.353 19.000 0.115 0.000 0.818 73 A HN 0.567 nan 8.150 nan 0.000 0.443 74 E N -0.196 120.026 120.200 0.037 0.000 2.058 74 E HA -0.164 4.186 4.350 0.000 0.000 0.194 74 E C 1.917 178.529 176.600 0.019 0.000 0.997 74 E CA 1.364 57.783 56.400 0.030 0.000 0.801 74 E CB -0.300 29.431 29.700 0.051 0.000 0.746 74 E HN 0.627 nan 8.360 nan 0.000 0.450 75 L N 0.152 121.374 121.223 -0.003 0.000 2.141 75 L HA -0.130 4.210 4.340 0.000 0.000 0.209 75 L C 2.492 179.471 176.870 0.182 0.000 1.094 75 L CA 0.720 55.589 54.840 0.050 0.000 0.763 75 L CB -0.245 41.808 42.059 -0.010 0.000 0.908 75 L HN 0.215 nan 8.230 nan 0.000 0.437 76 M N -1.021 118.645 119.600 0.111 0.000 2.149 76 M HA -0.204 4.276 4.480 0.000 0.000 0.261 76 M C 2.179 178.627 176.300 0.246 0.000 1.064 76 M CA 1.430 56.871 55.300 0.234 0.000 1.102 76 M CB -0.275 32.384 32.600 0.099 0.000 1.369 76 M HN 0.111 nan 8.290 nan 0.000 0.408 77 V N -0.418 119.571 119.914 0.125 0.000 2.273 77 V HA -0.184 3.936 4.120 0.000 0.000 0.242 77 V C 2.418 178.546 176.094 0.058 0.000 1.035 77 V CA 2.038 64.384 62.300 0.076 0.000 1.013 77 V CB -0.782 31.057 31.823 0.026 0.000 0.652 77 V HN 0.571 nan 8.190 nan 0.000 0.452 78 S N -0.239 115.490 115.700 0.049 0.000 2.423 78 S HA -0.106 4.365 4.470 0.000 0.000 0.231 78 S C 1.430 176.030 174.600 0.000 0.000 1.014 78 S CA 1.035 59.246 58.200 0.019 0.000 0.965 78 S CB -0.251 62.957 63.200 0.014 0.000 0.785 78 S HN 0.595 nan 8.310 nan 0.000 0.495 79 E N 0.798 121.013 120.200 0.026 0.000 2.451 79 E HA 0.286 4.636 4.350 0.000 0.000 0.194 79 E C 1.149 177.544 176.600 -0.342 0.000 1.027 79 E CA 0.358 56.700 56.400 -0.096 0.000 0.914 79 E CB 0.077 29.800 29.700 0.038 0.000 1.054 79 E HN 0.672 nan 8.360 nan 0.000 0.461 80 G N 0.764 109.458 108.800 -0.177 0.000 2.162 80 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 80 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 80 G C 0.816 175.632 174.900 -0.140 0.000 0.976 80 G CA 0.481 45.470 45.100 -0.184 0.000 0.655 80 G HN 0.379 nan 8.290 nan 0.000 0.533 81 W N 0.377 121.729 121.300 0.086 0.000 2.381 81 W HA 0.097 4.757 4.660 0.001 0.000 0.301 81 W C 2.591 179.254 176.519 0.240 0.000 1.205 81 W CA 1.543 58.999 57.345 0.184 0.000 1.285 81 W CB -0.200 29.316 29.460 0.094 0.000 1.133 81 W HN 0.345 nan 8.180 nan 0.000 0.521 82 K N 0.578 121.188 120.400 0.350 0.000 2.057 82 K HA -0.204 4.116 4.320 0.000 0.000 0.207 82 K C 1.444 178.126 176.600 0.136 0.000 1.049 82 K CA 2.025 58.445 56.287 0.222 0.000 0.931 82 K CB -0.333 32.252 32.500 0.142 0.000 0.714 82 K HN -0.035 nan 8.250 nan 0.000 0.440 83 D N 0.386 120.841 120.400 0.092 0.000 2.144 83 D HA -0.141 4.499 4.640 0.000 0.000 0.199 83 D C 1.662 177.983 176.300 0.035 0.000 0.984 83 D CA 1.320 55.343 54.000 0.040 0.000 0.834 83 D CB -0.154 40.650 40.800 0.006 0.000 0.955 83 D HN 0.378 nan 8.370 nan 0.000 0.465 84 A N -0.560 122.305 122.820 0.075 0.000 2.066 84 A HA 0.298 4.619 4.320 0.000 0.000 0.218 84 A C 1.901 179.459 177.584 -0.043 0.000 1.157 84 A CA 1.786 53.856 52.037 0.055 0.000 0.670 84 A CB -0.013 19.092 19.000 0.174 0.000 0.804 84 A HN 0.333 nan 8.150 nan 0.000 0.453 85 G N -3.212 105.576 108.800 -0.020 0.000 2.367 85 G HA2 -0.146 3.814 3.960 0.000 0.000 0.181 85 G HA3 -0.146 3.814 3.960 0.000 0.000 0.181 85 G C -0.109 174.729 174.900 -0.103 0.000 1.000 85 G CA -0.172 44.858 45.100 -0.117 0.000 0.693 85 G HN 0.295 nan 8.290 nan 0.000 0.480 86 Y N 2.597 122.994 120.300 0.162 0.000 2.584 86 Y HA 0.406 4.956 4.550 0.000 0.000 0.351 86 Y C 1.591 177.601 175.900 0.183 0.000 1.030 86 Y CA 0.738 58.954 58.100 0.193 0.000 1.332 86 Y CB 0.515 39.136 38.460 0.269 0.000 1.148 86 Y HN 0.534 nan 8.280 nan 0.000 0.528 87 E N 0.634 121.003 120.200 0.282 0.000 2.421 87 E HA 0.061 4.411 4.350 0.000 0.000 0.209 87 E C -0.783 175.868 176.600 0.086 0.000 0.871 87 E CA -0.145 56.334 56.400 0.130 0.000 1.064 87 E CB 0.153 29.846 29.700 -0.012 0.000 1.075 87 E HN 0.459 nan 8.360 nan 0.000 0.513 88 Y N 1.912 122.381 120.300 0.281 0.000 2.452 88 Y HA 0.277 4.827 4.550 0.000 0.000 0.348 88 Y C -0.277 175.863 175.900 0.399 0.000 0.985 88 Y CA -1.046 57.257 58.100 0.338 0.000 1.214 88 Y CB 1.024 39.739 38.460 0.425 0.000 1.136 88 Y HN 0.079 nan 8.280 nan 0.000 0.523 89 L N 5.256 126.735 121.223 0.426 0.000 2.261 89 L HA 0.446 4.787 4.340 0.000 0.000 0.289 89 L C -0.975 176.165 176.870 0.450 0.000 1.059 89 L CA -0.433 54.683 54.840 0.460 0.000 0.816 89 L CB -0.236 42.015 42.059 0.319 0.000 1.191 89 L HN 0.681 nan 8.230 nan 0.000 0.431 90 C N 5.941 125.563 119.300 0.537 0.000 2.322 90 C HA 0.539 4.999 4.460 0.000 0.000 0.324 90 C C 0.356 175.593 174.990 0.412 0.000 1.284 90 C CA -1.170 58.049 59.018 0.335 0.000 1.606 90 C CB 0.523 28.368 27.740 0.175 0.000 2.251 90 C HN 0.689 nan 8.230 nan 0.000 0.502 91 I N 3.235 123.883 120.570 0.130 0.000 2.395 91 I HA 0.197 4.367 4.170 0.000 0.000 0.289 91 I C 0.738 176.999 176.117 0.239 0.000 1.023 91 I CA 0.503 61.887 61.300 0.141 0.000 1.350 91 I CB 0.358 38.075 38.000 -0.473 0.000 1.409 91 I HN 0.706 nan 8.210 nan 0.000 0.507 92 D N 3.842 124.456 120.400 0.356 0.000 2.481 92 D HA 0.080 4.721 4.640 0.000 0.000 0.283 92 D C -0.385 175.960 176.300 0.076 0.000 1.192 92 D CA -0.406 53.622 54.000 0.046 0.000 1.100 92 D CB 0.929 41.532 40.800 -0.327 0.000 1.166 92 D HN 0.419 nan 8.370 nan 0.000 0.584 93 D N -1.022 119.038 120.400 -0.566 0.000 2.361 93 D HA 0.041 4.681 4.640 0.000 0.000 0.239 93 D C 0.074 176.444 176.300 0.116 0.000 1.200 93 D CA 0.105 53.743 54.000 -0.603 0.000 0.915 93 D CB 0.341 40.554 40.800 -0.979 0.000 1.170 93 D HN 0.530 nan 8.370 nan 0.000 0.444 94 c N 1.519 120.043 118.600 -0.128 0.000 4.549 94 c HA -0.110 4.460 4.570 0.000 0.000 0.290 94 c C 1.477 175.464 174.090 -0.171 0.000 1.328 94 c CA 0.089 56.203 56.329 -0.358 0.000 2.002 94 c CB -2.455 40.121 42.510 0.109 0.000 1.238 94 c HN 0.758 nan 8.230 nan 0.000 0.780 95 W N -1.224 119.940 121.300 -0.225 0.000 2.996 95 W HA 0.470 5.130 4.660 0.000 0.000 0.270 95 W C 0.593 176.923 176.519 -0.314 0.000 1.280 95 W CA -0.300 56.891 57.345 -0.256 0.000 1.549 95 W CB -0.629 28.576 29.460 -0.424 0.000 1.079 95 W HN 0.345 nan 8.180 nan 0.000 0.629 96 M N 1.905 120.874 119.600 -1.051 0.000 2.255 96 M HA 0.447 4.927 4.480 0.000 0.000 0.336 96 M C 0.705 176.771 176.300 -0.391 0.000 1.135 96 M CA -0.216 54.511 55.300 -0.955 0.000 1.145 96 M CB 1.196 33.199 32.600 -0.995 0.000 1.473 96 M HN -0.116 nan 8.290 nan 0.000 0.462 97 A N 2.891 125.611 122.820 -0.167 0.000 2.366 97 A HA 0.346 4.666 4.320 0.000 0.000 0.249 97 A C -1.640 175.988 177.584 0.073 0.000 1.084 97 A CA -1.213 50.825 52.037 0.003 0.000 0.794 97 A CB -0.546 18.468 19.000 0.023 0.000 1.034 97 A HN 0.680 nan 8.150 nan 0.000 0.491 98 P HA -0.048 nan 4.420 nan 0.000 0.223 98 P C -0.058 177.254 177.300 0.019 0.000 1.151 98 P CA 1.253 64.421 63.100 0.113 0.000 0.787 98 P CB 0.233 31.967 31.700 0.057 0.000 0.788 99 Q N -0.570 119.229 119.800 -0.002 0.000 2.433 99 Q HA 0.383 4.723 4.340 0.000 0.000 0.279 99 Q C 0.033 176.000 176.000 -0.055 0.000 1.105 99 Q CA -0.865 54.916 55.803 -0.036 0.000 0.815 99 Q CB 2.326 31.049 28.738 -0.024 0.000 1.403 99 Q HN 0.043 nan 8.270 nan 0.000 0.435 100 R N 0.911 121.353 120.500 -0.098 0.000 2.679 100 R HA 0.099 4.439 4.340 0.000 0.000 0.269 100 R C 0.189 176.458 176.300 -0.053 0.000 1.076 100 R CA -0.258 55.773 56.100 -0.115 0.000 1.160 100 R CB 0.341 30.501 30.300 -0.233 0.000 1.054 100 R HN 0.659 nan 8.270 nan 0.000 0.507 101 D N -0.456 119.927 120.400 -0.028 0.000 2.414 101 D HA -0.055 4.586 4.640 0.000 0.000 0.259 101 D C 0.720 177.018 176.300 -0.003 0.000 1.269 101 D CA -0.320 53.681 54.000 0.001 0.000 1.028 101 D CB 0.317 41.134 40.800 0.029 0.000 1.093 101 D HN 0.415 nan 8.370 nan 0.000 0.545 102 S N -1.318 114.387 115.700 0.008 0.000 2.474 102 S HA -0.133 4.337 4.470 0.000 0.000 0.235 102 S C 0.941 175.549 174.600 0.012 0.000 0.997 102 S CA 0.442 58.648 58.200 0.009 0.000 0.949 102 S CB -0.366 62.841 63.200 0.011 0.000 0.766 102 S HN 0.506 nan 8.310 nan 0.000 0.517 103 E N 1.001 121.208 120.200 0.011 0.000 2.444 103 E HA 0.250 4.600 4.350 0.000 0.000 0.191 103 E C 1.173 177.784 176.600 0.018 0.000 1.041 103 E CA 0.381 56.788 56.400 0.011 0.000 0.883 103 E CB -0.139 29.564 29.700 0.004 0.000 1.024 103 E HN 0.677 nan 8.360 nan 0.000 0.470 104 G N 2.336 111.148 108.800 0.020 0.000 2.153 104 G HA2 -0.336 3.624 3.960 0.000 0.000 0.252 104 G HA3 -0.336 3.624 3.960 0.000 0.000 0.252 104 G C 0.185 175.040 174.900 -0.075 0.000 0.994 104 G CA 0.190 45.313 45.100 0.039 0.000 0.698 104 G HN 0.217 nan 8.290 nan 0.000 0.521 105 R N -0.640 119.813 120.500 -0.079 0.000 2.486 105 R HA 0.629 4.970 4.340 0.000 0.000 0.286 105 R C 0.852 177.096 176.300 -0.093 0.000 0.999 105 R CA -0.900 55.135 56.100 -0.108 0.000 0.993 105 R CB 1.055 31.315 30.300 -0.065 0.000 1.084 105 R HN 0.215 nan 8.270 nan 0.000 0.487 106 L N 2.540 123.713 121.223 -0.084 0.000 2.485 106 L HA 0.012 4.352 4.340 0.000 0.000 0.275 106 L C 0.361 177.370 176.870 0.232 0.000 1.207 106 L CA 0.540 55.398 54.840 0.030 0.000 0.855 106 L CB 0.130 42.271 42.059 0.137 0.000 1.114 106 L HN 0.421 nan 8.230 nan 0.000 0.485 107 Q N 1.886 121.781 119.800 0.159 0.000 2.365 107 Q HA 0.640 4.980 4.340 0.000 0.000 0.269 107 Q C -0.571 175.544 176.000 0.193 0.000 1.061 107 Q CA -0.952 54.997 55.803 0.242 0.000 0.816 107 Q CB 2.168 30.980 28.738 0.124 0.000 1.325 107 Q HN 0.734 nan 8.270 nan 0.000 0.446 108 A N 1.429 124.416 122.820 0.277 0.000 2.483 108 A HA 0.054 4.374 4.320 0.000 0.000 0.238 108 A C -0.297 177.362 177.584 0.125 0.000 1.070 108 A CA -0.135 52.016 52.037 0.190 0.000 0.770 108 A CB 0.035 19.052 19.000 0.028 0.000 1.008 108 A HN 0.825 nan 8.150 nan 0.000 0.497 109 D N 2.059 122.547 120.400 0.146 0.000 2.450 109 D HA 0.153 4.793 4.640 0.000 0.000 0.247 109 D C -1.168 175.249 176.300 0.195 0.000 1.162 109 D CA -0.860 53.240 54.000 0.167 0.000 0.879 109 D CB 0.848 41.772 40.800 0.208 0.000 1.163 109 D HN 0.232 nan 8.370 nan 0.000 0.472 110 P HA -0.171 nan 4.420 nan 0.000 0.221 110 P C 0.809 178.140 177.300 0.052 0.000 1.150 110 P CA 1.010 64.156 63.100 0.077 0.000 0.800 110 P CB 0.178 31.907 31.700 0.048 0.000 0.787 111 Q N 0.033 119.866 119.800 0.056 0.000 2.250 111 Q HA 0.025 4.365 4.340 0.000 0.000 0.200 111 Q C 2.015 178.016 176.000 0.000 0.000 0.941 111 Q CA 0.904 56.719 55.803 0.020 0.000 0.872 111 Q CB -0.594 28.156 28.738 0.021 0.000 0.965 111 Q HN 0.304 nan 8.270 nan 0.000 0.480 112 R N -0.658 119.864 120.500 0.038 0.000 2.223 112 R HA 0.215 4.555 4.340 0.000 0.000 0.198 112 R C 0.089 176.195 176.300 -0.324 0.000 0.984 112 R CA 0.352 56.396 56.100 -0.093 0.000 1.018 112 R CB 0.401 30.694 30.300 -0.012 0.000 0.945 112 R HN 0.107 nan 8.270 nan 0.000 0.479 113 F N 0.994 120.958 119.950 0.023 0.000 2.542 113 F HA 0.300 4.828 4.527 0.000 0.000 0.323 113 F C -1.702 174.084 175.800 -0.025 0.000 1.411 113 F CA -2.050 55.957 58.000 0.012 0.000 1.124 113 F CB 1.569 40.581 39.000 0.020 0.000 1.331 113 F HN -0.152 nan 8.300 nan 0.000 0.560 114 P HA -0.152 nan 4.420 nan 0.000 0.220 114 P C 0.756 177.939 177.300 -0.194 0.000 1.148 114 P CA 1.644 64.680 63.100 -0.106 0.000 0.803 114 P CB 0.077 31.644 31.700 -0.222 0.000 0.782 115 H N -0.976 118.101 119.070 0.013 0.000 2.539 115 H HA 0.365 4.921 4.556 0.000 0.000 0.269 115 H C 1.225 176.539 175.328 -0.023 0.000 0.980 115 H CA 0.663 56.706 56.048 -0.008 0.000 1.152 115 H CB -0.281 29.462 29.762 -0.033 0.000 1.407 115 H HN 0.191 nan 8.280 nan 0.000 0.564 116 G N 0.388 109.228 108.800 0.067 0.000 2.781 116 G HA2 -0.230 3.730 3.960 0.000 0.000 0.683 116 G HA3 -0.230 3.730 3.960 0.000 0.000 0.683 116 G C 0.514 175.278 174.900 -0.226 0.000 1.390 116 G CA -0.255 44.796 45.100 -0.081 0.000 0.850 116 G HN 0.122 nan 8.290 nan 0.000 0.557 117 I N 0.548 120.747 120.570 -0.618 0.000 2.439 117 I HA -0.036 4.135 4.170 0.000 0.000 0.251 117 I C 2.826 178.608 176.117 -0.558 0.000 1.139 117 I CA 1.768 62.593 61.300 -0.791 0.000 1.438 117 I CB -1.017 36.072 38.000 -1.519 0.000 1.085 117 I HN 0.740 nan 8.210 nan 0.000 0.427 118 R N 1.015 121.191 120.500 -0.539 0.000 2.073 118 R HA -0.195 4.145 4.340 0.000 0.000 0.234 118 R C 2.220 178.473 176.300 -0.078 0.000 1.134 118 R CA 1.593 57.594 56.100 -0.166 0.000 0.952 118 R CB -0.049 30.255 30.300 0.007 0.000 0.850 118 R HN 0.442 nan 8.270 nan 0.000 0.433 119 Q N 0.114 119.875 119.800 -0.065 0.000 2.119 119 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 119 Q C 2.144 178.135 176.000 -0.015 0.000 0.972 119 Q CA 1.161 56.956 55.803 -0.013 0.000 0.847 119 Q CB -0.090 28.654 28.738 0.010 0.000 0.903 119 Q HN 0.239 nan 8.270 nan 0.000 0.433 120 L N 0.748 121.938 121.223 -0.055 0.000 2.017 120 L HA -0.121 4.219 4.340 0.000 0.000 0.208 120 L C 2.192 179.026 176.870 -0.060 0.000 1.073 120 L CA 2.079 56.900 54.840 -0.031 0.000 0.745 120 L CB -0.848 41.179 42.059 -0.053 0.000 0.894 120 L HN 0.110 nan 8.230 nan 0.000 0.432 121 A N -0.357 122.363 122.820 -0.166 0.000 1.883 121 A HA -0.290 4.030 4.320 0.000 0.000 0.217 121 A C 2.114 179.434 177.584 -0.440 0.000 1.186 121 A CA 2.284 54.119 52.037 -0.337 0.000 0.624 121 A CB -1.122 17.727 19.000 -0.253 0.000 0.822 121 A HN 0.713 nan 8.150 nan 0.000 0.444 122 N N -2.053 116.561 118.700 -0.143 0.000 2.104 122 N HA -0.222 4.518 4.740 0.000 0.000 0.190 122 N C 1.784 177.311 175.510 0.029 0.000 1.024 122 N CA 1.632 54.681 53.050 -0.002 0.000 0.853 122 N CB -0.328 38.195 38.487 0.060 0.000 1.008 122 N HN 0.637 nan 8.380 nan 0.000 0.424 123 Y N 1.798 122.052 120.300 -0.077 0.000 2.181 123 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 123 Y C 2.150 178.028 175.900 -0.038 0.000 1.146 123 Y CA 1.074 59.144 58.100 -0.050 0.000 1.164 123 Y CB -0.322 38.103 38.460 -0.058 0.000 0.982 123 Y HN -0.179 nan 8.280 nan 0.000 0.515 124 V N -0.133 119.778 119.914 -0.005 0.000 2.427 124 V HA -0.322 3.798 4.120 0.000 0.000 0.248 124 V C 2.026 178.108 176.094 -0.019 0.000 1.051 124 V CA 2.386 64.659 62.300 -0.044 0.000 1.048 124 V CB -0.851 30.960 31.823 -0.020 0.000 0.666 124 V HN 0.524 nan 8.190 nan 0.000 0.456 125 H N 0.384 119.438 119.070 -0.027 0.000 2.421 125 H HA -0.116 4.440 4.556 0.000 0.000 0.298 125 H C 2.438 177.727 175.328 -0.065 0.000 1.087 125 H CA 1.286 57.315 56.048 -0.032 0.000 1.330 125 H CB 0.046 29.807 29.762 -0.002 0.000 1.388 125 H HN 0.582 nan 8.280 nan 0.000 0.526 126 S N 0.479 116.186 115.700 0.012 0.000 2.515 126 S HA -0.044 4.426 4.470 0.000 0.000 0.231 126 S C 1.547 176.074 174.600 -0.122 0.000 0.987 126 S CA 0.566 58.725 58.200 -0.068 0.000 0.936 126 S CB 0.110 63.239 63.200 -0.119 0.000 0.766 126 S HN 0.222 nan 8.310 nan 0.000 0.528 127 K N 0.639 120.955 120.400 -0.141 0.000 2.374 127 K HA 0.279 4.599 4.320 0.000 0.000 0.196 127 K C 1.368 177.942 176.600 -0.044 0.000 1.023 127 K CA 0.595 56.812 56.287 -0.118 0.000 1.103 127 K CB -0.184 32.228 32.500 -0.146 0.000 0.848 127 K HN 0.564 nan 8.250 nan 0.000 0.528 128 G N 1.659 110.448 108.800 -0.019 0.000 2.143 128 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 128 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 128 G C 0.052 174.952 174.900 0.001 0.000 0.981 128 G CA 0.149 45.245 45.100 -0.007 0.000 0.665 128 G HN 0.202 nan 8.290 nan 0.000 0.528 129 L N -0.823 120.413 121.223 0.022 0.000 2.365 129 L HA 0.711 5.051 4.340 0.000 0.000 0.267 129 L C 0.685 177.586 176.870 0.053 0.000 1.033 129 L CA -1.008 53.846 54.840 0.023 0.000 0.802 129 L CB 1.233 43.321 42.059 0.048 0.000 1.267 129 L HN -0.016 nan 8.230 nan 0.000 0.457 130 K N 1.032 121.408 120.400 -0.040 0.000 2.259 130 K HA 0.537 4.857 4.320 0.000 0.000 0.249 130 K C -1.419 175.246 176.600 0.109 0.000 0.942 130 K CA -0.874 55.402 56.287 -0.019 0.000 0.816 130 K CB 2.394 34.605 32.500 -0.481 0.000 1.155 130 K HN 0.175 nan 8.250 nan 0.000 0.428 131 L N 1.575 122.898 121.223 0.167 0.000 2.282 131 L HA 0.483 4.823 4.340 0.000 0.000 0.288 131 L C -0.218 176.759 176.870 0.178 0.000 1.033 131 L CA 0.227 55.137 54.840 0.117 0.000 0.807 131 L CB 1.268 43.306 42.059 -0.035 0.000 1.209 131 L HN 0.721 nan 8.230 nan 0.000 0.423 132 G N 5.099 114.007 108.800 0.180 0.000 2.417 132 G HA2 0.648 4.608 3.960 0.000 0.000 0.334 132 G HA3 0.648 4.608 3.960 0.000 0.000 0.334 132 G C -1.294 173.565 174.900 -0.068 0.000 1.150 132 G CA -0.421 44.751 45.100 0.121 0.000 0.923 132 G HN 0.742 nan 8.290 nan 0.000 0.485 133 I N -0.526 119.950 120.570 -0.157 0.000 3.191 133 I HA 0.672 4.842 4.170 0.000 0.000 0.313 133 I C -1.798 174.256 176.117 -0.106 0.000 1.193 133 I CA -1.477 59.634 61.300 -0.315 0.000 0.968 133 I CB 2.662 40.279 38.000 -0.638 0.000 1.262 133 I HN 0.548 nan 8.210 nan 0.000 0.456 134 Y N 3.874 124.128 120.300 -0.076 0.000 2.446 134 Y HA 0.836 5.386 4.550 0.000 0.000 0.345 134 Y C -0.710 175.447 175.900 0.429 0.000 0.984 134 Y CA -0.237 57.975 58.100 0.186 0.000 1.058 134 Y CB 1.662 40.261 38.460 0.232 0.000 1.220 134 Y HN 0.699 nan 8.280 nan 0.000 0.455 135 A N 3.979 126.745 122.820 -0.090 0.000 2.568 135 A HA 0.552 4.872 4.320 0.000 0.000 0.291 135 A C -2.094 175.327 177.584 -0.272 0.000 1.159 135 A CA -0.720 51.425 52.037 0.180 0.000 0.679 135 A CB 1.823 21.232 19.000 0.681 0.000 1.285 135 A HN 0.684 nan 8.150 nan 0.000 0.428 136 D N -0.455 119.848 120.400 -0.162 0.000 2.879 136 D HA 0.307 4.947 4.640 0.000 0.000 0.236 136 D C 0.251 176.140 176.300 -0.685 0.000 1.171 136 D CA -0.297 53.384 54.000 -0.531 0.000 0.868 136 D CB 2.508 43.208 40.800 -0.166 0.000 1.598 136 D HN 0.304 nan 8.370 nan 0.000 0.497 137 V N 3.208 122.419 119.914 -1.171 0.000 2.759 137 V HA 0.090 4.210 4.120 0.000 0.000 0.256 137 V C 1.171 177.203 176.094 -0.103 0.000 1.080 137 V CA 2.031 63.885 62.300 -0.743 0.000 1.101 137 V CB -0.206 31.004 31.823 -1.023 0.000 0.698 137 V HN 0.563 nan 8.190 nan 0.000 0.477 138 G N -0.949 107.755 108.800 -0.161 0.000 2.574 138 G HA2 0.110 4.071 3.960 0.000 0.000 0.248 138 G HA3 0.110 4.071 3.960 0.000 0.000 0.248 138 G C 0.586 175.505 174.900 0.032 0.000 1.422 138 G CA 0.068 45.130 45.100 -0.063 0.000 1.051 138 G HN 0.275 nan 8.290 nan 0.000 0.560 139 N N -0.357 118.341 118.700 -0.003 0.000 2.416 139 N HA 0.051 4.791 4.740 0.000 0.000 0.177 139 N C 0.278 175.764 175.510 -0.040 0.000 1.036 139 N CA 0.851 53.905 53.050 0.007 0.000 0.901 139 N CB 0.288 38.743 38.487 -0.054 0.000 0.976 139 N HN 0.333 nan 8.380 nan 0.000 0.444 140 K N -0.158 120.215 120.400 -0.045 0.000 2.508 140 K HA 0.226 4.547 4.320 0.000 0.000 0.260 140 K C -0.310 176.373 176.600 0.137 0.000 0.949 140 K CA -0.613 55.622 56.287 -0.087 0.000 0.834 140 K CB 2.152 34.343 32.500 -0.514 0.000 1.365 140 K HN -0.073 nan 8.250 nan 0.000 0.437 141 T N -2.442 112.222 114.554 0.184 0.000 2.766 141 T HA 0.037 4.388 4.350 0.000 0.000 0.295 141 T C 1.363 176.285 174.700 0.370 0.000 1.024 141 T CA -0.498 61.794 62.100 0.320 0.000 1.018 141 T CB 0.467 69.598 68.868 0.438 0.000 1.002 141 T HN 0.680 nan 8.240 nan 0.000 0.532 142 c N 0.789 119.581 118.600 0.320 0.000 2.422 142 c HA 0.162 4.732 4.570 0.000 0.000 0.279 142 c C 3.106 177.365 174.090 0.281 0.000 1.305 142 c CA 0.646 57.132 56.329 0.263 0.000 1.757 142 c CB -1.954 40.632 42.510 0.125 0.000 1.962 142 c HN 1.000 nan 8.230 nan 0.000 0.499 143 A N -0.538 122.433 122.820 0.251 0.000 2.238 143 A HA 0.432 4.752 4.320 0.000 0.000 0.208 143 A C 1.771 179.445 177.584 0.151 0.000 1.177 143 A CA 1.241 53.456 52.037 0.296 0.000 0.804 143 A CB -0.643 18.627 19.000 0.451 0.000 0.823 143 A HN 1.201 nan 8.150 nan 0.000 0.482 144 G N -2.269 106.590 108.800 0.098 0.000 2.159 144 G HA2 -0.215 3.745 3.960 0.000 0.000 0.227 144 G HA3 -0.215 3.745 3.960 0.000 0.000 0.227 144 G C 0.015 174.712 174.900 -0.338 0.000 0.986 144 G CA 0.034 45.020 45.100 -0.190 0.000 0.651 144 G HN 0.296 nan 8.290 nan 0.000 0.523 145 F N 0.996 120.921 119.950 -0.042 0.000 2.362 145 F HA 0.560 5.087 4.527 0.000 0.000 0.311 145 F C -1.603 174.140 175.800 -0.095 0.000 1.161 145 F CA -2.276 55.675 58.000 -0.082 0.000 1.085 145 F CB 0.382 39.319 39.000 -0.105 0.000 1.311 145 F HN -0.201 nan 8.300 nan 0.000 0.524 146 P HA 0.084 nan 4.420 nan 0.000 0.263 146 P C -0.211 177.098 177.300 0.014 0.000 1.195 146 P CA 0.166 63.252 63.100 -0.024 0.000 0.762 146 P CB 0.170 31.817 31.700 -0.089 0.000 0.799 147 G N 1.517 110.324 108.800 0.011 0.000 2.547 147 G HA2 0.265 4.225 3.960 0.000 0.000 0.291 147 G HA3 0.265 4.225 3.960 0.000 0.000 0.291 147 G C 0.586 175.531 174.900 0.076 0.000 1.211 147 G CA -0.421 44.714 45.100 0.058 0.000 0.950 147 G HN 0.343 nan 8.290 nan 0.000 0.504 148 S N -0.757 115.033 115.700 0.149 0.000 2.556 148 S HA 0.126 4.596 4.470 0.000 0.000 0.216 148 S C 0.403 174.950 174.600 -0.089 0.000 0.970 148 S CA -0.571 57.733 58.200 0.174 0.000 0.912 148 S CB -0.162 63.319 63.200 0.468 0.000 0.790 148 S HN 0.447 nan 8.310 nan 0.000 0.504 149 F N 2.974 122.798 119.950 -0.209 0.000 2.602 149 F HA 0.380 4.907 4.527 0.000 0.000 0.385 149 F C 1.352 176.900 175.800 -0.420 0.000 1.063 149 F CA 0.948 58.663 58.000 -0.476 0.000 1.233 149 F CB -0.100 38.792 39.000 -0.179 0.000 1.067 149 F HN 0.292 nan 8.300 nan 0.000 0.564 150 G N 4.575 112.467 108.800 -1.513 0.000 2.179 150 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 150 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 150 G C 0.007 174.253 174.900 -1.090 0.000 0.977 150 G CA 0.469 44.841 45.100 -1.214 0.000 0.641 150 G HN 0.781 nan 8.290 nan 0.000 0.533 151 Y N -1.254 118.647 120.300 -0.665 0.000 2.768 151 Y HA 0.402 4.952 4.550 0.000 0.000 0.249 151 Y C 1.790 177.519 175.900 -0.285 0.000 1.146 151 Y CA -0.769 57.102 58.100 -0.380 0.000 1.171 151 Y CB 0.050 38.356 38.460 -0.255 0.000 1.249 151 Y HN 0.148 nan 8.280 nan 0.000 0.567 152 Y N 0.626 120.843 120.300 -0.139 0.000 2.097 152 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 152 Y C 1.907 177.751 175.900 -0.093 0.000 1.152 152 Y CA 1.362 59.389 58.100 -0.121 0.000 1.136 152 Y CB -0.535 37.774 38.460 -0.252 0.000 0.975 152 Y HN 0.185 nan 8.280 nan 0.000 0.498 153 D N -0.045 120.407 120.400 0.087 0.000 2.097 153 D HA -0.164 4.477 4.640 0.000 0.000 0.195 153 D C 2.362 178.629 176.300 -0.055 0.000 0.989 153 D CA 1.423 55.443 54.000 0.034 0.000 0.827 153 D CB -0.490 40.335 40.800 0.041 0.000 0.966 153 D HN 0.323 nan 8.370 nan 0.000 0.456 154 I N 1.322 121.851 120.570 -0.069 0.000 2.226 154 I HA -0.251 3.919 4.170 0.000 0.000 0.245 154 I C 1.857 177.831 176.117 -0.237 0.000 1.100 154 I CA 1.144 62.379 61.300 -0.109 0.000 1.374 154 I CB -0.105 37.882 38.000 -0.023 0.000 1.057 154 I HN -0.134 nan 8.210 nan 0.000 0.413 155 D N 0.939 121.187 120.400 -0.254 0.000 2.123 155 D HA -0.099 4.541 4.640 0.000 0.000 0.200 155 D C 2.263 178.127 176.300 -0.728 0.000 0.976 155 D CA 1.429 55.082 54.000 -0.578 0.000 0.831 155 D CB -0.265 40.330 40.800 -0.342 0.000 0.974 155 D HN 0.316 nan 8.370 nan 0.000 0.469 156 A N 0.992 123.643 122.820 -0.282 0.000 1.865 156 A HA -0.279 4.041 4.320 0.000 0.000 0.217 156 A C 2.141 179.627 177.584 -0.163 0.000 1.191 156 A CA 1.794 53.754 52.037 -0.128 0.000 0.623 156 A CB -0.816 18.139 19.000 -0.074 0.000 0.826 156 A HN 0.219 nan 8.150 nan 0.000 0.444 157 Q N -1.023 118.663 119.800 -0.189 0.000 2.096 157 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 157 Q C 2.250 178.081 176.000 -0.280 0.000 0.982 157 Q CA 2.052 57.749 55.803 -0.176 0.000 0.850 157 Q CB -0.442 28.208 28.738 -0.146 0.000 0.901 157 Q HN 0.720 nan 8.270 nan 0.000 0.422 158 T N 0.654 114.917 114.554 -0.485 0.000 2.708 158 T HA -0.132 4.218 4.350 0.000 0.000 0.266 158 T C 1.391 175.589 174.700 -0.838 0.000 1.037 158 T CA 1.250 62.874 62.100 -0.792 0.000 1.146 158 T CB -0.307 67.943 68.868 -1.030 0.000 0.865 158 T HN 0.147 nan 8.240 nan 0.000 0.435 159 F N 1.918 121.600 119.950 -0.447 0.000 2.134 159 F HA 0.077 4.604 4.527 0.001 0.000 0.299 159 F C 2.725 178.500 175.800 -0.041 0.000 1.097 159 F CA 0.195 58.089 58.000 -0.177 0.000 1.264 159 F CB -1.495 37.478 39.000 -0.046 0.000 1.001 159 F HN 0.147 nan 8.300 nan 0.000 0.479 160 A N 0.031 122.915 122.820 0.106 0.000 1.883 160 A HA -0.270 4.051 4.320 0.000 0.000 0.217 160 A C 1.988 179.623 177.584 0.085 0.000 1.186 160 A CA 2.120 54.212 52.037 0.090 0.000 0.624 160 A CB -1.188 17.833 19.000 0.034 0.000 0.822 160 A HN 0.375 nan 8.150 nan 0.000 0.444 161 D N -1.496 118.904 120.400 0.000 0.000 2.123 161 D HA -0.198 4.443 4.640 0.000 0.000 0.196 161 D C 1.603 178.018 176.300 0.192 0.000 0.992 161 D CA 1.358 55.379 54.000 0.034 0.000 0.833 161 D CB -0.251 40.509 40.800 -0.068 0.000 0.954 161 D HN 0.557 nan 8.370 nan 0.000 0.455 162 W N 0.297 121.650 121.300 0.090 0.000 2.465 162 W HA 0.229 4.889 4.660 0.000 0.000 0.268 162 W C 1.747 178.319 176.519 0.088 0.000 1.242 162 W CA 1.523 58.916 57.345 0.080 0.000 1.248 162 W CB -0.857 28.650 29.460 0.078 0.000 1.118 162 W HN 0.305 nan 8.180 nan 0.000 0.587 163 G N -0.402 108.603 108.800 0.343 0.000 2.140 163 G HA2 -0.221 3.739 3.960 0.000 0.000 0.211 163 G HA3 -0.221 3.739 3.960 0.000 0.000 0.211 163 G C -0.090 175.006 174.900 0.326 0.000 1.013 163 G CA -0.135 45.167 45.100 0.337 0.000 0.705 163 G HN -0.007 nan 8.290 nan 0.000 0.508 164 V N 0.753 120.833 119.914 0.277 0.000 2.740 164 V HA 0.231 4.351 4.120 0.000 0.000 0.303 164 V C 1.051 177.274 176.094 0.216 0.000 1.054 164 V CA 0.950 63.372 62.300 0.202 0.000 1.106 164 V CB 1.285 33.198 31.823 0.150 0.000 0.957 164 V HN 0.362 nan 8.190 nan 0.000 0.486 165 D N 2.745 123.288 120.400 0.238 0.000 2.449 165 D HA 0.258 4.898 4.640 0.000 0.000 0.210 165 D C 0.023 176.530 176.300 0.345 0.000 1.094 165 D CA 0.348 54.530 54.000 0.303 0.000 0.846 165 D CB 1.442 42.449 40.800 0.344 0.000 1.003 165 D HN 0.370 nan 8.370 nan 0.000 0.504 166 L N 0.935 122.310 121.223 0.253 0.000 2.513 166 L HA 0.407 4.747 4.340 0.000 0.000 0.261 166 L C -2.182 174.724 176.870 0.061 0.000 0.945 166 L CA -0.900 54.047 54.840 0.178 0.000 0.848 166 L CB 2.592 44.769 42.059 0.197 0.000 1.334 166 L HN -0.244 nan 8.230 nan 0.000 0.407 167 L N 4.502 125.767 121.223 0.071 0.000 2.325 167 L HA 0.509 4.849 4.340 0.000 0.000 0.281 167 L C -0.726 176.210 176.870 0.110 0.000 1.004 167 L CA -0.146 54.708 54.840 0.023 0.000 0.823 167 L CB 1.440 43.522 42.059 0.038 0.000 1.236 167 L HN 0.623 nan 8.230 nan 0.000 0.415 168 K N 4.696 125.135 120.400 0.065 0.000 2.248 168 K HA 0.312 4.632 4.320 0.000 0.000 0.281 168 K C -1.648 175.011 176.600 0.098 0.000 1.054 168 K CA -0.375 55.961 56.287 0.083 0.000 0.903 168 K CB 0.524 33.066 32.500 0.069 0.000 1.077 168 K HN 0.523 nan 8.250 nan 0.000 0.474 169 F N 4.255 124.184 119.950 -0.035 0.000 2.403 169 F HA 0.283 4.811 4.527 0.000 0.000 0.355 169 F C -0.260 175.557 175.800 0.028 0.000 1.119 169 F CA -1.186 56.792 58.000 -0.036 0.000 1.007 169 F CB 0.989 40.086 39.000 0.162 0.000 1.194 169 F HN 0.600 nan 8.300 nan 0.000 0.443 170 D N 2.300 122.467 120.400 -0.388 0.000 2.340 170 D HA 0.444 5.084 4.640 0.000 0.000 0.251 170 D C 0.667 176.739 176.300 -0.381 0.000 1.080 170 D CA -0.165 53.718 54.000 -0.196 0.000 0.971 170 D CB 2.039 42.747 40.800 -0.154 0.000 1.137 170 D HN 0.703 nan 8.370 nan 0.000 0.475 171 G N 0.084 108.583 108.800 -0.502 0.000 3.575 171 G HA2 0.140 4.100 3.960 0.000 0.000 0.273 171 G HA3 0.140 4.100 3.960 0.000 0.000 0.273 171 G C 0.462 174.695 174.900 -1.111 0.000 1.053 171 G CA -0.095 44.433 45.100 -0.952 0.000 0.803 171 G HN 0.466 nan 8.290 nan 0.000 0.528 172 c N -0.202 118.017 118.600 -0.635 0.000 2.656 172 c HA 0.300 4.871 4.570 0.000 0.000 0.391 172 c C 0.723 174.702 174.090 -0.184 0.000 1.300 172 c CA 0.122 56.243 56.329 -0.346 0.000 2.302 172 c CB -0.631 41.818 42.510 -0.103 0.000 2.655 172 c HN 0.680 nan 8.230 nan 0.000 0.656 173 Y N -0.863 119.362 120.300 -0.125 0.000 3.108 173 Y HA -0.229 4.321 4.550 0.000 0.000 0.208 173 Y C 0.623 176.418 175.900 -0.176 0.000 1.245 173 Y CA 0.442 58.471 58.100 -0.120 0.000 1.171 173 Y CB -1.684 36.721 38.460 -0.092 0.000 1.331 173 Y HN 0.732 nan 8.280 nan 0.000 0.534 174 C N 2.135 121.363 119.300 -0.120 0.000 2.298 174 C HA 0.330 4.790 4.460 0.000 0.000 0.323 174 C C 1.568 176.474 174.990 -0.141 0.000 1.284 174 C CA -0.393 58.527 59.018 -0.164 0.000 1.577 174 C CB 0.086 27.714 27.740 -0.188 0.000 2.249 174 C HN 0.639 nan 8.230 nan 0.000 0.497 175 D N 3.026 123.327 120.400 -0.165 0.000 2.269 175 D HA -0.020 4.620 4.640 0.000 0.000 0.208 175 D C 0.573 176.807 176.300 -0.111 0.000 0.963 175 D CA 1.061 54.982 54.000 -0.132 0.000 0.864 175 D CB 0.067 40.778 40.800 -0.149 0.000 0.936 175 D HN 0.623 nan 8.370 nan 0.000 0.505 176 S N -1.694 113.943 115.700 -0.105 0.000 2.565 176 S HA 0.391 4.861 4.470 0.000 0.000 0.269 176 S C 0.523 175.098 174.600 -0.043 0.000 1.153 176 S CA -0.941 57.216 58.200 -0.072 0.000 0.835 176 S CB 0.807 63.972 63.200 -0.058 0.000 1.122 176 S HN -0.010 nan 8.310 nan 0.000 0.462 177 L N 0.899 122.119 121.223 -0.005 0.000 2.217 177 L HA 0.056 4.396 4.340 0.000 0.000 0.211 177 L C 2.747 179.640 176.870 0.039 0.000 1.107 177 L CA 1.402 56.273 54.840 0.051 0.000 0.783 177 L CB -0.446 41.677 42.059 0.106 0.000 0.919 177 L HN 0.931 nan 8.230 nan 0.000 0.442 178 E N 0.971 121.182 120.200 0.019 0.000 2.031 178 E HA -0.229 4.122 4.350 0.000 0.000 0.193 178 E C 1.828 178.421 176.600 -0.012 0.000 0.994 178 E CA 1.395 57.803 56.400 0.014 0.000 0.800 178 E CB 0.023 29.732 29.700 0.015 0.000 0.752 178 E HN 0.533 nan 8.360 nan 0.000 0.447 179 N N 0.331 119.020 118.700 -0.019 0.000 2.166 179 N HA -0.180 4.560 4.740 0.000 0.000 0.186 179 N C 2.087 177.567 175.510 -0.050 0.000 1.019 179 N CA 0.691 53.733 53.050 -0.014 0.000 0.856 179 N CB -0.079 38.372 38.487 -0.060 0.000 0.993 179 N HN 0.124 nan 8.380 nan 0.000 0.426 180 L N 1.364 122.539 121.223 -0.080 0.000 1.989 180 L HA -0.172 4.168 4.340 0.000 0.000 0.211 180 L C 2.320 179.037 176.870 -0.254 0.000 1.071 180 L CA 1.686 56.456 54.840 -0.116 0.000 0.749 180 L CB -0.505 41.539 42.059 -0.025 0.000 0.890 180 L HN 0.060 nan 8.230 nan 0.000 0.431 181 A N -0.793 121.835 122.820 -0.319 0.000 1.877 181 A HA -0.238 4.083 4.320 0.000 0.000 0.216 181 A C 1.998 179.281 177.584 -0.501 0.000 1.186 181 A CA 1.939 53.597 52.037 -0.631 0.000 0.620 181 A CB -0.940 17.988 19.000 -0.120 0.000 0.822 181 A HN 0.567 nan 8.150 nan 0.000 0.443 182 D N -0.281 119.980 120.400 -0.231 0.000 2.123 182 D HA -0.108 4.532 4.640 0.000 0.000 0.196 182 D C 2.060 178.249 176.300 -0.186 0.000 0.992 182 D CA 1.572 55.483 54.000 -0.149 0.000 0.833 182 D CB -0.751 40.041 40.800 -0.014 0.000 0.954 182 D HN 0.449 nan 8.370 nan 0.000 0.455 183 G N -0.564 108.111 108.800 -0.208 0.000 2.408 183 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 183 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 183 G C 1.441 176.053 174.900 -0.479 0.000 1.150 183 G CA 0.392 45.242 45.100 -0.416 0.000 0.776 183 G HN 0.254 nan 8.290 nan 0.000 0.542 184 Y N 1.014 121.101 120.300 -0.356 0.000 2.200 184 Y HA -0.006 4.544 4.550 0.000 0.000 0.290 184 Y C 2.891 178.675 175.900 -0.193 0.000 1.137 184 Y CA 1.553 59.535 58.100 -0.197 0.000 1.163 184 Y CB 0.003 38.118 38.460 -0.574 0.000 0.988 184 Y HN 0.128 nan 8.280 nan 0.000 0.518 185 K N -1.200 118.993 120.400 -0.344 0.000 2.057 185 K HA -0.210 4.110 4.320 0.000 0.000 0.206 185 K C 1.891 178.369 176.600 -0.204 0.000 1.050 185 K CA 1.638 57.624 56.287 -0.501 0.000 0.935 185 K CB -0.375 31.671 32.500 -0.757 0.000 0.715 185 K HN 0.413 nan 8.250 nan 0.000 0.439 186 H N 0.249 119.136 119.070 -0.305 0.000 2.321 186 H HA -0.127 4.429 4.556 0.000 0.000 0.300 186 H C 2.160 177.311 175.328 -0.295 0.000 1.087 186 H CA 1.894 57.783 56.048 -0.264 0.000 1.319 186 H CB 0.132 29.707 29.762 -0.312 0.000 1.379 186 H HN 0.018 nan 8.280 nan 0.000 0.501 187 M N -0.342 119.103 119.600 -0.259 0.000 2.175 187 M HA -0.122 4.358 4.480 0.000 0.000 0.264 187 M C 2.475 178.497 176.300 -0.463 0.000 1.063 187 M CA 1.546 56.617 55.300 -0.381 0.000 1.119 187 M CB -0.473 31.703 32.600 -0.708 0.000 1.377 187 M HN 0.197 nan 8.290 nan 0.000 0.415 188 S N -0.038 115.435 115.700 -0.379 0.000 2.353 188 S HA -0.138 4.332 4.470 0.000 0.000 0.222 188 S C 1.879 176.389 174.600 -0.151 0.000 1.035 188 S CA 1.723 59.721 58.200 -0.336 0.000 1.025 188 S CB -0.478 62.861 63.200 0.231 0.000 0.902 188 S HN 0.609 nan 8.310 nan 0.000 0.440 189 L N 0.968 122.158 121.223 -0.054 0.000 2.083 189 L HA -0.058 4.282 4.340 0.000 0.000 0.209 189 L C 2.916 179.731 176.870 -0.091 0.000 1.083 189 L CA 1.160 55.968 54.840 -0.053 0.000 0.752 189 L CB -0.693 41.323 42.059 -0.073 0.000 0.899 189 L HN 0.410 nan 8.230 nan 0.000 0.433 190 A N 0.254 123.012 122.820 -0.102 0.000 1.902 190 A HA -0.152 4.169 4.320 0.000 0.000 0.217 190 A C 2.260 179.792 177.584 -0.088 0.000 1.181 190 A CA 1.365 53.364 52.037 -0.062 0.000 0.623 190 A CB -0.669 18.341 19.000 0.017 0.000 0.818 190 A HN 0.337 nan 8.150 nan 0.000 0.443 191 L N -0.116 121.015 121.223 -0.153 0.000 2.046 191 L HA -0.221 4.119 4.340 0.000 0.000 0.208 191 L C 2.638 179.462 176.870 -0.076 0.000 1.077 191 L CA 1.558 56.319 54.840 -0.133 0.000 0.747 191 L CB -0.641 41.271 42.059 -0.246 0.000 0.896 191 L HN 0.562 nan 8.230 nan 0.000 0.432 192 N N 0.688 119.343 118.700 -0.076 0.000 2.069 192 N HA -0.216 4.524 4.740 0.000 0.000 0.191 192 N C 1.960 177.455 175.510 -0.026 0.000 1.031 192 N CA 1.419 54.448 53.050 -0.036 0.000 0.852 192 N CB 0.038 38.509 38.487 -0.026 0.000 1.018 192 N HN 0.300 nan 8.380 nan 0.000 0.423 193 R N 0.012 120.491 120.500 -0.035 0.000 2.241 193 R HA -0.067 4.273 4.340 0.000 0.000 0.224 193 R C 2.144 178.431 176.300 -0.022 0.000 1.101 193 R CA 1.498 57.581 56.100 -0.028 0.000 0.995 193 R CB -0.339 29.940 30.300 -0.036 0.000 0.870 193 R HN 0.487 nan 8.270 nan 0.000 0.463 194 T N -3.169 111.372 114.554 -0.022 0.000 2.915 194 T HA -0.023 4.327 4.350 0.000 0.000 0.269 194 T C 1.666 176.366 174.700 0.000 0.000 1.071 194 T CA 1.223 63.316 62.100 -0.012 0.000 1.132 194 T CB -0.004 68.860 68.868 -0.007 0.000 0.878 194 T HN 0.413 nan 8.240 nan 0.000 0.479 195 G N 1.378 110.180 108.800 0.003 0.000 2.199 195 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 195 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 195 G C 0.205 175.119 174.900 0.023 0.000 0.982 195 G CA 0.219 45.326 45.100 0.011 0.000 0.632 195 G HN 0.873 nan 8.290 nan 0.000 0.529 196 R N 1.112 121.631 120.500 0.031 0.000 2.357 196 R HA 0.522 4.862 4.340 0.000 0.000 0.296 196 R C 0.047 176.383 176.300 0.059 0.000 1.052 196 R CA -0.035 56.094 56.100 0.049 0.000 0.988 196 R CB 0.383 30.723 30.300 0.065 0.000 1.025 196 R HN 0.128 nan 8.270 nan 0.000 0.469 197 S N 5.195 120.937 115.700 0.070 0.000 2.466 197 S HA 0.192 4.662 4.470 0.000 0.000 0.286 197 S C -0.106 174.570 174.600 0.126 0.000 1.221 197 S CA 0.028 58.283 58.200 0.092 0.000 1.091 197 S CB -0.113 63.144 63.200 0.096 0.000 0.956 197 S HN 0.416 nan 8.310 nan 0.000 0.501 198 I N 3.455 124.099 120.570 0.123 0.000 2.478 198 I HA 0.247 4.418 4.170 0.000 0.000 0.287 198 I C -0.344 175.869 176.117 0.160 0.000 1.042 198 I CA -0.918 60.471 61.300 0.147 0.000 1.067 198 I CB 1.870 39.934 38.000 0.106 0.000 1.233 198 I HN 0.207 nan 8.210 nan 0.000 0.431 199 V N 6.301 126.325 119.914 0.183 0.000 2.529 199 V HA -0.058 4.063 4.120 0.000 0.000 0.292 199 V C -0.589 175.601 176.094 0.160 0.000 1.028 199 V CA 0.236 62.619 62.300 0.139 0.000 1.074 199 V CB 0.236 32.081 31.823 0.037 0.000 0.958 199 V HN 0.440 nan 8.190 nan 0.000 0.481 200 Y N 4.760 125.049 120.300 -0.018 0.000 2.356 200 Y HA 0.509 5.059 4.550 0.000 0.000 0.334 200 Y C 0.233 176.103 175.900 -0.051 0.000 0.958 200 Y CA -0.834 57.271 58.100 0.008 0.000 1.196 200 Y CB 1.568 40.075 38.460 0.078 0.000 1.137 200 Y HN 0.590 nan 8.280 nan 0.000 0.485 201 S N 5.966 121.552 115.700 -0.190 0.000 2.433 201 S HA 0.635 5.105 4.470 0.000 0.000 0.310 201 S C -1.197 173.340 174.600 -0.105 0.000 1.097 201 S CA -0.382 57.684 58.200 -0.223 0.000 1.103 201 S CB -0.230 62.942 63.200 -0.046 0.000 0.992 201 S HN 0.700 nan 8.310 nan 0.000 0.469 202 c N 4.181 122.772 118.600 -0.015 0.000 2.319 202 c HA 0.465 5.035 4.570 0.000 0.000 0.323 202 c C 1.469 175.652 174.090 0.155 0.000 1.277 202 c CA -0.719 55.641 56.329 0.051 0.000 1.517 202 c CB 0.803 43.276 42.510 -0.062 0.000 2.206 202 c HN 0.962 nan 8.230 nan 0.000 0.486 203 S N 1.389 117.226 115.700 0.228 0.000 2.593 203 S HA -0.067 4.404 4.470 0.000 0.000 0.217 203 S C 1.624 176.415 174.600 0.319 0.000 0.966 203 S CA -0.241 58.146 58.200 0.311 0.000 0.914 203 S CB -0.152 63.322 63.200 0.457 0.000 0.776 203 S HN 0.929 nan 8.310 nan 0.000 0.523 204 W N 4.372 125.418 121.300 -0.423 0.000 2.288 204 W HA -0.250 4.411 4.660 0.001 0.000 0.346 204 W C -1.620 174.862 176.519 -0.062 0.000 1.402 204 W CA 2.156 59.189 57.345 -0.519 0.000 1.311 204 W CB -2.067 26.797 29.460 -0.993 0.000 1.100 204 W HN 0.242 nan 8.180 nan 0.000 0.468 205 P HA -0.084 nan 4.420 nan 0.000 0.220 205 P C 1.498 178.908 177.300 0.183 0.000 1.148 205 P CA 2.970 66.066 63.100 -0.006 0.000 0.803 205 P CB -0.508 31.086 31.700 -0.176 0.000 0.782 206 A N -0.751 122.163 122.820 0.158 0.000 1.978 206 A HA -0.187 4.134 4.320 0.000 0.000 0.220 206 A C 1.928 179.495 177.584 -0.029 0.000 1.170 206 A CA 1.291 53.330 52.037 0.002 0.000 0.636 206 A CB -1.769 17.139 19.000 -0.153 0.000 0.810 206 A HN 0.169 nan 8.150 nan 0.000 0.448 207 Y N -1.109 119.319 120.300 0.214 0.000 2.523 207 Y HA 0.137 4.688 4.550 0.000 0.000 0.279 207 Y C 2.308 178.424 175.900 0.360 0.000 1.139 207 Y CA 0.722 58.978 58.100 0.260 0.000 1.296 207 Y CB -0.187 38.399 38.460 0.211 0.000 1.045 207 Y HN 0.219 nan 8.280 nan 0.000 0.538 208 M N -2.117 117.751 119.600 0.446 0.000 2.248 208 M HA -0.094 4.386 4.480 0.000 0.000 0.265 208 M C 0.362 176.860 176.300 0.329 0.000 1.079 208 M CA 0.720 56.264 55.300 0.407 0.000 1.150 208 M CB -0.138 32.633 32.600 0.284 0.000 1.366 208 M HN 0.274 nan 8.290 nan 0.000 0.433 209 W N 3.890 125.228 121.300 0.064 0.000 2.216 209 W HA 0.088 4.748 4.660 0.001 0.000 0.326 209 W C -2.013 174.230 176.519 -0.459 0.000 1.319 209 W CA -1.177 56.131 57.345 -0.063 0.000 1.213 209 W CB 0.626 30.147 29.460 0.103 0.000 1.171 209 W HN -0.067 nan 8.180 nan 0.000 0.557 210 P HA 0.113 nan 4.420 nan 0.000 0.254 210 P C 0.362 177.204 177.300 -0.763 0.000 1.620 210 P CA 0.278 62.489 63.100 -1.482 0.000 1.050 210 P CB -0.315 30.239 31.700 -1.909 0.000 1.539 211 F N -0.212 119.635 119.950 -0.172 0.000 2.149 211 F HA 0.093 4.620 4.527 0.001 0.000 0.294 211 F C 1.471 177.243 175.800 -0.047 0.000 1.095 211 F CA 0.670 58.620 58.000 -0.084 0.000 1.276 211 F CB -0.169 38.820 39.000 -0.017 0.000 1.023 211 F HN -0.100 nan 8.300 nan 0.000 0.480 212 Q N 0.174 120.072 119.800 0.163 0.000 2.413 212 Q HA 0.277 4.617 4.340 0.000 0.000 0.276 212 Q C -0.890 175.155 176.000 0.074 0.000 1.099 212 Q CA -1.009 54.858 55.803 0.108 0.000 0.814 212 Q CB 2.761 31.581 28.738 0.138 0.000 1.379 212 Q HN -0.047 nan 8.270 nan 0.000 0.436 213 K N 2.677 123.108 120.400 0.051 0.000 2.310 213 K HA 0.253 4.573 4.320 0.000 0.000 0.290 213 K C -2.315 174.276 176.600 -0.015 0.000 1.077 213 K CA -1.475 54.842 56.287 0.050 0.000 0.922 213 K CB 0.384 32.909 32.500 0.043 0.000 1.057 213 K HN 0.238 nan 8.250 nan 0.000 0.479 214 P HA -0.014 nan 4.420 nan 0.000 0.268 214 P C -1.003 176.045 177.300 -0.420 0.000 1.205 214 P CA -0.233 62.635 63.100 -0.387 0.000 0.771 214 P CB 0.458 31.715 31.700 -0.739 0.000 0.858 215 N N 2.120 120.551 118.700 -0.448 0.000 2.527 215 N HA 0.078 4.818 4.740 0.000 0.000 0.236 215 N C 0.103 175.318 175.510 -0.491 0.000 0.999 215 N CA -0.156 52.702 53.050 -0.320 0.000 0.935 215 N CB 0.061 38.444 38.487 -0.172 0.000 1.132 215 N HN 0.280 nan 8.380 nan 0.000 0.511 216 Y N 1.503 121.611 120.300 -0.320 0.000 2.439 216 Y HA -0.055 4.496 4.550 0.001 0.000 0.292 216 Y C 2.214 177.879 175.900 -0.391 0.000 1.130 216 Y CA 0.886 58.704 58.100 -0.471 0.000 1.254 216 Y CB 0.169 38.429 38.460 -0.333 0.000 1.000 216 Y HN 0.439 nan 8.280 nan 0.000 0.554 217 T N -0.539 113.951 114.554 -0.107 0.000 2.777 217 T HA -0.201 4.149 4.350 0.000 0.000 0.266 217 T C 1.781 176.413 174.700 -0.113 0.000 1.040 217 T CA 1.514 63.562 62.100 -0.086 0.000 1.141 217 T CB -0.132 68.710 68.868 -0.043 0.000 0.868 217 T HN 0.438 nan 8.240 nan 0.000 0.444 218 E N 0.613 120.736 120.200 -0.128 0.000 2.051 218 E HA -0.101 4.249 4.350 0.000 0.000 0.192 218 E C 2.165 178.723 176.600 -0.070 0.000 0.991 218 E CA 0.966 57.346 56.400 -0.034 0.000 0.799 218 E CB -0.185 29.507 29.700 -0.013 0.000 0.748 218 E HN 0.470 nan 8.360 nan 0.000 0.449 219 I N 0.751 121.026 120.570 -0.491 0.000 2.179 219 I HA -0.263 3.908 4.170 0.000 0.000 0.242 219 I C 2.891 178.794 176.117 -0.357 0.000 1.088 219 I CA 1.175 62.044 61.300 -0.718 0.000 1.357 219 I CB -0.352 36.857 38.000 -1.318 0.000 1.051 219 I HN 0.126 nan 8.210 nan 0.000 0.409 220 R N 1.135 121.374 120.500 -0.436 0.000 2.127 220 R HA -0.259 4.082 4.340 0.000 0.000 0.238 220 R C 2.270 178.581 176.300 0.018 0.000 1.134 220 R CA 1.744 57.776 56.100 -0.113 0.000 0.975 220 R CB -0.338 29.944 30.300 -0.031 0.000 0.865 220 R HN 0.423 nan 8.270 nan 0.000 0.447 221 Q N -0.613 119.147 119.800 -0.066 0.000 2.181 221 Q HA -0.202 4.138 4.340 0.000 0.000 0.205 221 Q C 0.725 176.577 176.000 -0.246 0.000 0.980 221 Q CA 1.703 57.386 55.803 -0.200 0.000 0.862 221 Q CB 0.056 28.577 28.738 -0.362 0.000 0.905 221 Q HN 0.548 nan 8.270 nan 0.000 0.429 222 Y N -1.896 118.517 120.300 0.187 0.000 2.462 222 Y HA 0.217 4.767 4.550 0.000 0.000 0.253 222 Y C 0.479 176.638 175.900 0.431 0.000 1.095 222 Y CA -0.538 57.747 58.100 0.308 0.000 1.283 222 Y CB 0.883 39.598 38.460 0.425 0.000 1.138 222 Y HN 0.038 nan 8.280 nan 0.000 0.522 223 c N -0.197 118.688 118.600 0.475 0.000 2.634 223 c HA 0.257 4.827 4.570 0.000 0.000 0.313 223 c C 1.157 175.491 174.090 0.406 0.000 1.198 223 c CA -0.976 55.618 56.329 0.441 0.000 1.605 223 c CB 1.408 44.150 42.510 0.387 0.000 2.196 223 c HN 0.429 nan 8.230 nan 0.000 0.486 224 N N -0.260 118.587 118.700 0.245 0.000 2.333 224 N HA 0.057 4.798 4.740 0.000 0.000 0.178 224 N C -0.138 175.439 175.510 0.111 0.000 1.018 224 N CA 0.900 54.040 53.050 0.149 0.000 0.882 224 N CB 0.119 38.658 38.487 0.087 0.000 0.984 224 N HN 0.909 nan 8.380 nan 0.000 0.434 225 H N -3.080 116.078 119.070 0.147 0.000 2.981 225 H HA 0.524 5.080 4.556 0.001 0.000 0.327 225 H C -1.890 173.510 175.328 0.120 0.000 1.342 225 H CA -1.535 54.415 56.048 -0.163 0.000 1.123 225 H CB 0.289 30.006 29.762 -0.075 0.000 1.851 225 H HN 0.111 nan 8.280 nan 0.000 0.531 226 W N -0.335 121.141 121.300 0.293 0.000 3.211 226 W HA 0.616 5.276 4.660 0.001 0.000 0.335 226 W C -1.257 175.367 176.519 0.176 0.000 1.113 226 W CA -1.242 56.207 57.345 0.174 0.000 1.235 226 W CB 1.162 30.689 29.460 0.112 0.000 1.365 226 W HN 0.405 nan 8.180 nan 0.000 0.476 227 R N 2.986 123.672 120.500 0.309 0.000 2.401 227 R HA 0.109 4.449 4.340 0.000 0.000 0.299 227 R C 0.359 176.774 176.300 0.193 0.000 1.064 227 R CA 0.045 56.260 56.100 0.191 0.000 1.000 227 R CB 0.634 31.016 30.300 0.136 0.000 0.973 227 R HN 0.661 nan 8.270 nan 0.000 0.438 228 N N 1.163 119.927 118.700 0.107 0.000 2.415 228 N HA 0.020 4.760 4.740 0.000 0.000 0.174 228 N C -0.134 175.148 175.510 -0.380 0.000 1.048 228 N CA 0.574 53.630 53.050 0.012 0.000 0.895 228 N CB 0.299 38.847 38.487 0.102 0.000 1.036 228 N HN 0.325 nan 8.380 nan 0.000 0.449 229 F N 0.422 119.988 119.950 -0.641 0.000 2.706 229 F HA 0.653 5.180 4.527 0.000 0.000 0.328 229 F C -0.757 174.750 175.800 -0.489 0.000 1.123 229 F CA -1.503 55.952 58.000 -0.907 0.000 0.978 229 F CB 0.619 38.818 39.000 -1.335 0.000 1.404 229 F HN -0.132 nan 8.300 nan 0.000 0.497 230 A N 1.709 123.659 122.820 -1.451 0.000 2.492 230 A HA 0.205 4.525 4.320 0.000 0.000 0.236 230 A C -0.624 176.700 177.584 -0.434 0.000 1.078 230 A CA -0.119 51.380 52.037 -0.896 0.000 0.773 230 A CB -0.430 17.941 19.000 -1.048 0.000 1.023 230 A HN 0.606 nan 8.150 nan 0.000 0.504 231 D N 0.462 120.718 120.400 -0.240 0.000 2.493 231 D HA 0.134 4.774 4.640 0.000 0.000 0.240 231 D C 0.337 176.622 176.300 -0.024 0.000 1.142 231 D CA 0.548 54.510 54.000 -0.064 0.000 0.872 231 D CB 0.313 41.129 40.800 0.026 0.000 1.173 231 D HN 0.477 nan 8.370 nan 0.000 0.467 232 I N 1.928 122.528 120.570 0.051 0.000 2.779 232 I HA 0.023 4.193 4.170 0.000 0.000 0.285 232 I C 0.318 176.471 176.117 0.060 0.000 1.134 232 I CA 0.038 61.383 61.300 0.075 0.000 1.398 232 I CB 0.546 38.619 38.000 0.123 0.000 1.404 232 I HN 0.428 nan 8.210 nan 0.000 0.587 233 D N 3.941 124.366 120.400 0.041 0.000 2.714 233 D HA 0.188 4.828 4.640 0.000 0.000 0.278 233 D C -0.934 175.380 176.300 0.023 0.000 1.102 233 D CA -0.555 53.461 54.000 0.027 0.000 1.108 233 D CB 0.477 41.290 40.800 0.021 0.000 1.444 233 D HN 0.287 nan 8.370 nan 0.000 0.568 234 D N -0.413 120.001 120.400 0.024 0.000 2.801 234 D HA 0.264 4.904 4.640 0.000 0.000 0.232 234 D C -0.874 175.464 176.300 0.063 0.000 1.128 234 D CA 0.065 54.088 54.000 0.039 0.000 1.003 234 D CB -0.833 40.009 40.800 0.069 0.000 1.110 234 D HN 0.455 nan 8.370 nan 0.000 0.477 235 S N 0.104 115.847 115.700 0.072 0.000 2.550 235 S HA 0.188 4.658 4.470 0.000 0.000 0.270 235 S C 0.638 175.343 174.600 0.174 0.000 1.145 235 S CA -1.051 57.216 58.200 0.113 0.000 0.852 235 S CB 0.665 63.914 63.200 0.081 0.000 1.119 235 S HN 0.382 nan 8.310 nan 0.000 0.465 236 W N 3.133 124.433 121.300 -0.000 0.000 2.388 236 W HA -0.077 4.583 4.660 0.001 0.000 0.294 236 W C 1.662 178.196 176.519 0.024 0.000 1.212 236 W CA 1.410 58.755 57.345 -0.001 0.000 1.271 236 W CB -0.111 29.346 29.460 -0.005 0.000 1.126 236 W HN 0.984 nan 8.180 nan 0.000 0.535 237 K N 0.661 121.028 120.400 -0.054 0.000 2.044 237 K HA -0.276 4.044 4.320 0.000 0.000 0.210 237 K C 2.331 178.851 176.600 -0.133 0.000 1.049 237 K CA 2.196 58.391 56.287 -0.154 0.000 0.927 237 K CB -0.649 31.834 32.500 -0.028 0.000 0.713 237 K HN 0.029 nan 8.250 nan 0.000 0.443 238 S N 0.258 115.936 115.700 -0.038 0.000 2.356 238 S HA -0.104 4.366 4.470 0.000 0.000 0.223 238 S C 1.962 176.575 174.600 0.021 0.000 1.032 238 S CA 1.184 59.391 58.200 0.012 0.000 1.005 238 S CB -0.234 62.989 63.200 0.039 0.000 0.867 238 S HN 0.316 nan 8.310 nan 0.000 0.449 239 I N 1.844 122.406 120.570 -0.013 0.000 2.163 239 I HA -0.164 4.006 4.170 0.000 0.000 0.243 239 I C 2.386 178.427 176.117 -0.128 0.000 1.085 239 I CA 1.584 62.896 61.300 0.021 0.000 1.347 239 I CB -1.288 36.758 38.000 0.075 0.000 1.044 239 I HN 0.381 nan 8.210 nan 0.000 0.408 240 K N 0.225 120.337 120.400 -0.480 0.000 2.057 240 K HA -0.160 4.160 4.320 0.000 0.000 0.207 240 K C 2.367 178.870 176.600 -0.161 0.000 1.049 240 K CA 1.634 57.633 56.287 -0.480 0.000 0.931 240 K CB -0.224 31.844 32.500 -0.719 0.000 0.714 240 K HN 0.158 nan 8.250 nan 0.000 0.440 241 S N 1.037 116.692 115.700 -0.075 0.000 2.368 241 S HA -0.111 4.360 4.470 0.000 0.000 0.225 241 S C 1.918 176.584 174.600 0.111 0.000 1.030 241 S CA 1.014 59.259 58.200 0.074 0.000 0.999 241 S CB -0.158 63.146 63.200 0.173 0.000 0.844 241 S HN 0.190 nan 8.310 nan 0.000 0.459 242 I N 1.007 121.669 120.570 0.152 0.000 2.286 242 I HA -0.132 4.038 4.170 0.000 0.000 0.245 242 I C 2.193 178.341 176.117 0.052 0.000 1.104 242 I CA 0.902 62.282 61.300 0.133 0.000 1.397 242 I CB -0.299 37.853 38.000 0.254 0.000 1.072 242 I HN 0.292 nan 8.210 nan 0.000 0.417 243 L N 0.259 121.520 121.223 0.064 0.000 2.017 243 L HA -0.232 4.108 4.340 0.000 0.000 0.208 243 L C 2.153 179.145 176.870 0.203 0.000 1.073 243 L CA 1.323 56.224 54.840 0.102 0.000 0.745 243 L CB -0.702 41.377 42.059 0.033 0.000 0.894 243 L HN 0.260 nan 8.230 nan 0.000 0.432 244 D N -0.976 119.487 120.400 0.106 0.000 2.144 244 D HA -0.219 4.421 4.640 0.000 0.000 0.200 244 D C 1.731 178.051 176.300 0.034 0.000 0.978 244 D CA 0.982 55.038 54.000 0.092 0.000 0.833 244 D CB -0.217 40.610 40.800 0.045 0.000 0.961 244 D HN 0.389 nan 8.370 nan 0.000 0.470 245 W N 1.701 122.820 121.300 -0.301 0.000 2.355 245 W HA -0.202 4.458 4.660 0.000 0.000 0.309 245 W C 2.214 178.551 176.519 -0.305 0.000 1.206 245 W CA 2.111 59.129 57.345 -0.546 0.000 1.284 245 W CB -0.383 28.209 29.460 -1.446 0.000 1.145 245 W HN -0.151 nan 8.180 nan 0.000 0.502 246 T N -0.193 114.398 114.554 0.062 0.000 2.708 246 T HA -0.249 4.101 4.350 0.000 0.000 0.266 246 T C 1.996 176.645 174.700 -0.085 0.000 1.037 246 T CA 2.379 64.506 62.100 0.045 0.000 1.146 246 T CB -0.961 68.033 68.868 0.210 0.000 0.865 246 T HN 0.319 nan 8.240 nan 0.000 0.435 247 S N 1.228 116.933 115.700 0.009 0.000 2.402 247 S HA -0.061 4.409 4.470 0.000 0.000 0.229 247 S C 1.841 176.326 174.600 -0.192 0.000 1.021 247 S CA 0.614 58.706 58.200 -0.181 0.000 0.974 247 S CB -0.982 62.107 63.200 -0.184 0.000 0.800 247 S HN 0.464 nan 8.310 nan 0.000 0.484 248 F N 2.920 122.696 119.950 -0.289 0.000 2.216 248 F HA 0.090 4.617 4.527 0.000 0.000 0.300 248 F C 1.751 177.316 175.800 -0.391 0.000 1.085 248 F CA 1.158 58.971 58.000 -0.312 0.000 1.326 248 F CB -0.048 38.763 39.000 -0.315 0.000 1.027 248 F HN 0.223 nan 8.300 nan 0.000 0.497 249 N N 0.293 118.780 118.700 -0.356 0.000 2.204 249 N HA -0.018 4.722 4.740 0.000 0.000 0.219 249 N C 1.432 176.746 175.510 -0.326 0.000 1.151 249 N CA 0.302 53.090 53.050 -0.436 0.000 0.867 249 N CB 0.135 38.032 38.487 -0.984 0.000 1.043 249 N HN 0.590 nan 8.380 nan 0.000 0.516 250 Q N 0.740 120.377 119.800 -0.271 0.000 2.170 250 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 250 Q C 0.673 176.571 176.000 -0.170 0.000 0.976 250 Q CA 1.328 57.015 55.803 -0.193 0.000 0.858 250 Q CB -0.211 28.414 28.738 -0.189 0.000 0.907 250 Q HN 0.075 nan 8.270 nan 0.000 0.433 251 E N 0.849 120.936 120.200 -0.189 0.000 2.204 251 E HA -0.107 4.243 4.350 0.000 0.000 0.195 251 E C 1.874 178.404 176.600 -0.117 0.000 0.990 251 E CA 1.038 57.344 56.400 -0.158 0.000 0.821 251 E CB -0.004 29.597 29.700 -0.166 0.000 0.750 251 E HN 0.344 nan 8.360 nan 0.000 0.477 252 R N -0.079 120.353 120.500 -0.114 0.000 2.112 252 R HA 0.137 4.477 4.340 0.000 0.000 0.216 252 R C 2.071 178.294 176.300 -0.128 0.000 1.080 252 R CA 0.993 57.057 56.100 -0.061 0.000 0.996 252 R CB 0.155 30.456 30.300 0.001 0.000 0.902 252 R HN 0.351 nan 8.270 nan 0.000 0.449 253 I N -4.000 116.452 120.570 -0.196 0.000 4.139 253 I HA 0.128 4.298 4.170 0.000 0.000 0.320 253 I C 1.359 177.380 176.117 -0.160 0.000 1.290 253 I CA 0.082 61.188 61.300 -0.323 0.000 1.253 253 I CB 0.255 38.092 38.000 -0.271 0.000 1.122 253 I HN -0.212 nan 8.210 nan 0.000 0.421 254 V N 2.401 122.264 119.914 -0.085 0.000 2.295 254 V HA -0.225 3.895 4.120 0.000 0.000 0.246 254 V C 2.124 178.221 176.094 0.005 0.000 1.049 254 V CA 2.412 64.707 62.300 -0.008 0.000 1.024 254 V CB -0.755 31.079 31.823 0.020 0.000 0.648 254 V HN 0.429 nan 8.190 nan 0.000 0.447 255 D N -0.578 119.806 120.400 -0.025 0.000 2.224 255 D HA -0.099 4.541 4.640 0.000 0.000 0.205 255 D C 1.995 178.295 176.300 -0.002 0.000 0.965 255 D CA 1.007 54.999 54.000 -0.012 0.000 0.852 255 D CB -0.079 40.704 40.800 -0.028 0.000 0.947 255 D HN 0.335 nan 8.370 nan 0.000 0.494 256 V N 0.445 120.357 119.914 -0.002 0.000 2.970 256 V HA 0.071 4.191 4.120 0.000 0.000 0.260 256 V C 0.843 176.990 176.094 0.089 0.000 1.100 256 V CA 0.631 62.956 62.300 0.043 0.000 1.122 256 V CB -0.459 31.396 31.823 0.054 0.000 0.721 256 V HN 0.109 nan 8.190 nan 0.000 0.483 257 A N -0.408 122.452 122.820 0.066 0.000 2.407 257 A HA 0.650 4.971 4.320 0.000 0.000 0.248 257 A C 0.530 178.029 177.584 -0.141 0.000 1.082 257 A CA 0.666 52.704 52.037 0.001 0.000 0.785 257 A CB 0.003 19.062 19.000 0.099 0.000 1.020 257 A HN 1.110 nan 8.150 nan 0.000 0.489 258 G N 0.610 109.081 108.800 -0.549 0.000 2.313 258 G HA2 0.463 4.423 3.960 0.000 0.000 0.296 258 G HA3 0.463 4.423 3.960 0.000 0.000 0.296 258 G C -3.507 170.665 174.900 -1.213 0.000 1.356 258 G CA -0.800 43.929 45.100 -0.619 0.000 0.833 258 G HN 0.484 nan 8.290 nan 0.000 0.552 259 P HA 0.242 nan 4.420 nan 0.000 0.257 259 P C 1.093 178.185 177.300 -0.348 0.000 1.162 259 P CA 2.408 65.347 63.100 -0.267 0.000 0.762 259 P CB 0.530 32.214 31.700 -0.027 0.000 0.753 260 G N 2.482 111.118 108.800 -0.272 0.000 2.179 260 G HA2 -0.108 3.852 3.960 0.000 0.000 0.260 260 G HA3 -0.108 3.852 3.960 0.000 0.000 0.260 260 G C 0.391 175.145 174.900 -0.242 0.000 0.977 260 G CA -0.227 44.790 45.100 -0.139 0.000 0.641 260 G HN 0.951 nan 8.290 nan 0.000 0.533 261 G N -0.858 107.513 108.800 -0.715 0.000 2.182 261 G HA2 0.498 4.458 3.960 0.000 0.000 0.293 261 G HA3 0.498 4.458 3.960 0.000 0.000 0.293 261 G C -0.668 173.669 174.900 -0.938 0.000 1.409 261 G CA -0.499 44.339 45.100 -0.437 0.000 1.153 261 G HN 0.458 nan 8.290 nan 0.000 0.586 262 W N 1.234 122.117 121.300 -0.695 0.000 2.689 262 W HA 0.494 5.155 4.660 0.001 0.000 0.340 262 W C 0.132 175.933 176.519 -1.198 0.000 1.060 262 W CA -1.166 55.772 57.345 -0.677 0.000 1.218 262 W CB 1.529 30.762 29.460 -0.379 0.000 1.410 262 W HN 0.206 nan 8.180 nan 0.000 0.528 263 N N 2.146 120.587 118.700 -0.431 0.000 2.520 263 N HA 0.011 4.752 4.740 0.000 0.000 0.273 263 N C -1.140 174.231 175.510 -0.233 0.000 1.155 263 N CA 0.249 53.077 53.050 -0.370 0.000 0.967 263 N CB 0.959 39.417 38.487 -0.048 0.000 1.092 263 N HN 0.390 nan 8.380 nan 0.000 0.457 264 D N 2.168 122.474 120.400 -0.156 0.000 2.441 264 D HA 0.239 4.879 4.640 0.000 0.000 0.231 264 D C -1.895 174.392 176.300 -0.023 0.000 1.073 264 D CA -1.962 52.005 54.000 -0.054 0.000 0.850 264 D CB 1.505 42.347 40.800 0.070 0.000 1.062 264 D HN 0.261 nan 8.370 nan 0.000 0.524 265 P HA 0.158 nan 4.420 nan 0.000 0.257 265 P C -0.343 177.040 177.300 0.139 0.000 1.281 265 P CA 0.033 63.065 63.100 -0.113 0.000 0.826 265 P CB 0.498 31.872 31.700 -0.544 0.000 1.237 266 D N -1.376 119.155 120.400 0.218 0.000 8.377 266 D HA -0.103 4.538 4.640 0.000 0.000 0.332 266 D C -0.269 176.289 176.300 0.430 0.000 2.717 266 D CA -0.028 54.142 54.000 0.283 0.000 2.017 266 D CB -1.027 39.896 40.800 0.205 0.000 1.168 266 D HN -0.118 nan 8.370 nan 0.000 1.135 267 M N 0.537 120.298 119.600 0.267 0.000 2.250 267 M HA 0.204 4.684 4.480 0.000 0.000 0.325 267 M C 0.262 176.575 176.300 0.021 0.000 1.084 267 M CA 0.119 55.528 55.300 0.181 0.000 1.161 267 M CB 0.235 32.881 32.600 0.077 0.000 1.481 267 M HN 0.204 nan 8.290 nan 0.000 0.449 268 L N 2.625 123.795 121.223 -0.090 0.000 2.360 268 L HA 0.120 4.460 4.340 0.000 0.000 0.276 268 L C 0.733 177.481 176.870 -0.203 0.000 1.121 268 L CA -0.524 54.137 54.840 -0.298 0.000 0.845 268 L CB 0.399 42.322 42.059 -0.227 0.000 1.143 268 L HN 0.660 nan 8.230 nan 0.000 0.452 269 V N 1.298 121.074 119.914 -0.230 0.000 3.214 269 V HA 0.296 4.417 4.120 0.000 0.000 0.330 269 V C 0.714 176.719 176.094 -0.150 0.000 1.403 269 V CA -0.374 61.833 62.300 -0.155 0.000 1.143 269 V CB -0.522 31.235 31.823 -0.111 0.000 1.098 269 V HN 0.513 nan 8.190 nan 0.000 0.463 270 I N 2.579 123.049 120.570 -0.165 0.000 2.752 270 I HA 0.462 4.633 4.170 0.000 0.000 0.287 270 I C 1.576 177.642 176.117 -0.086 0.000 1.188 270 I CA 1.643 62.870 61.300 -0.122 0.000 1.427 270 I CB 0.487 38.420 38.000 -0.112 0.000 1.365 270 I HN 0.512 nan 8.210 nan 0.000 0.585 271 G N 3.555 112.317 108.800 -0.064 0.000 2.157 271 G HA2 -0.232 3.729 3.960 0.000 0.000 0.248 271 G HA3 -0.232 3.729 3.960 0.000 0.000 0.248 271 G C 0.393 175.151 174.900 -0.236 0.000 0.979 271 G CA -0.029 45.026 45.100 -0.076 0.000 0.650 271 G HN 0.617 nan 8.290 nan 0.000 0.529 272 N N -0.633 117.883 118.700 -0.306 0.000 2.129 272 N HA 0.640 5.381 4.740 0.000 0.000 0.245 272 N C 1.048 176.098 175.510 -0.766 0.000 1.262 272 N CA 0.651 53.320 53.050 -0.634 0.000 0.910 272 N CB -0.183 38.112 38.487 -0.318 0.000 1.215 272 N HN 0.135 nan 8.380 nan 0.000 0.366 273 F N -1.267 118.665 119.950 -0.030 0.000 2.819 273 F HA 0.402 4.930 4.527 0.000 0.000 0.325 273 F C 1.802 177.595 175.800 -0.010 0.000 1.041 273 F CA -0.275 57.711 58.000 -0.023 0.000 1.184 273 F CB 0.195 39.170 39.000 -0.042 0.000 1.019 273 F HN 0.377 nan 8.300 nan 0.000 0.590 274 G N 0.494 109.383 108.800 0.147 0.000 3.159 274 G HA2 0.365 4.325 3.960 0.000 0.000 0.232 274 G HA3 0.365 4.325 3.960 0.000 0.000 0.232 274 G C 0.174 175.121 174.900 0.078 0.000 1.116 274 G CA 0.098 45.265 45.100 0.111 0.000 0.767 274 G HN 0.032 nan 8.290 nan 0.000 0.547 275 L N 1.946 123.195 121.223 0.043 0.000 2.329 275 L HA 0.453 4.794 4.340 0.000 0.000 0.279 275 L C 0.676 177.541 176.870 -0.009 0.000 1.014 275 L CA -0.905 53.941 54.840 0.009 0.000 0.814 275 L CB 2.087 44.132 42.059 -0.023 0.000 1.257 275 L HN 0.140 nan 8.230 nan 0.000 0.424 276 S N 1.216 116.883 115.700 -0.055 0.000 2.608 276 S HA 0.018 4.489 4.470 0.000 0.000 0.261 276 S C 0.975 175.576 174.600 0.001 0.000 1.314 276 S CA -0.537 57.648 58.200 -0.025 0.000 0.992 276 S CB 0.742 63.890 63.200 -0.085 0.000 0.935 276 S HN 0.887 nan 8.310 nan 0.000 0.564 277 W N 2.002 123.240 121.300 -0.104 0.000 2.335 277 W HA -0.220 4.440 4.660 0.000 0.000 0.311 277 W C 1.554 178.004 176.519 -0.115 0.000 1.213 277 W CA 1.854 59.144 57.345 -0.092 0.000 1.274 277 W CB -0.618 28.800 29.460 -0.070 0.000 1.148 277 W HN 0.742 nan 8.180 nan 0.000 0.498 278 N N 0.504 119.065 118.700 -0.233 0.000 2.223 278 N HA -0.213 4.527 4.740 0.000 0.000 0.185 278 N C 1.646 176.886 175.510 -0.451 0.000 1.016 278 N CA 1.823 54.656 53.050 -0.361 0.000 0.863 278 N CB -0.616 37.738 38.487 -0.222 0.000 0.983 278 N HN 0.494 nan 8.380 nan 0.000 0.429 279 Q N 0.683 120.205 119.800 -0.463 0.000 2.172 279 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 279 Q C 1.927 177.751 176.000 -0.294 0.000 0.964 279 Q CA 0.837 56.349 55.803 -0.485 0.000 0.855 279 Q CB 0.036 28.482 28.738 -0.487 0.000 0.918 279 Q HN 0.453 nan 8.270 nan 0.000 0.444 280 Q N -0.220 119.364 119.800 -0.360 0.000 2.083 280 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 280 Q C 2.216 177.928 176.000 -0.480 0.000 0.969 280 Q CA 1.251 56.822 55.803 -0.386 0.000 0.838 280 Q CB 0.050 28.553 28.738 -0.392 0.000 0.900 280 Q HN 0.198 nan 8.270 nan 0.000 0.436 281 V N 0.728 120.239 119.914 -0.672 0.000 2.343 281 V HA -0.279 3.842 4.120 0.000 0.000 0.247 281 V C 2.183 178.100 176.094 -0.296 0.000 1.051 281 V CA 2.206 64.183 62.300 -0.539 0.000 1.036 281 V CB -0.822 30.648 31.823 -0.590 0.000 0.654 281 V HN 0.449 nan 8.190 nan 0.000 0.451 282 T N -0.712 113.691 114.554 -0.251 0.000 2.684 282 T HA -0.326 4.024 4.350 0.000 0.000 0.267 282 T C 1.896 176.556 174.700 -0.067 0.000 1.036 282 T CA 2.112 64.145 62.100 -0.112 0.000 1.148 282 T CB -0.257 68.601 68.868 -0.017 0.000 0.863 282 T HN 0.572 nan 8.240 nan 0.000 0.436 283 Q N -0.123 119.599 119.800 -0.130 0.000 2.050 283 Q HA -0.139 4.202 4.340 0.000 0.000 0.202 283 Q C 2.330 178.215 176.000 -0.191 0.000 0.980 283 Q CA 1.484 57.133 55.803 -0.256 0.000 0.840 283 Q CB -0.202 28.210 28.738 -0.542 0.000 0.898 283 Q HN 0.360 nan 8.270 nan 0.000 0.424 284 M N 0.251 119.736 119.600 -0.193 0.000 2.117 284 M HA -0.103 4.378 4.480 0.000 0.000 0.262 284 M C 1.912 178.208 176.300 -0.008 0.000 1.065 284 M CA 1.946 57.187 55.300 -0.100 0.000 1.114 284 M CB -0.495 32.037 32.600 -0.113 0.000 1.361 284 M HN 0.299 nan 8.290 nan 0.000 0.408 285 A N -0.146 122.649 122.820 -0.042 0.000 1.877 285 A HA -0.110 4.210 4.320 0.000 0.000 0.216 285 A C 2.061 179.638 177.584 -0.012 0.000 1.186 285 A CA 1.520 53.538 52.037 -0.032 0.000 0.620 285 A CB -0.959 18.001 19.000 -0.066 0.000 0.822 285 A HN 0.507 nan 8.150 nan 0.000 0.443 286 L N -1.801 119.423 121.223 0.001 0.000 2.156 286 L HA -0.107 4.233 4.340 0.000 0.000 0.208 286 L C 2.396 179.296 176.870 0.050 0.000 1.095 286 L CA 1.043 55.830 54.840 -0.088 0.000 0.770 286 L CB -1.222 40.699 42.059 -0.230 0.000 0.914 286 L HN 0.661 nan 8.230 nan 0.000 0.439 287 W N -0.016 121.193 121.300 -0.150 0.000 2.425 287 W HA -0.145 4.515 4.660 0.000 0.000 0.277 287 W C 2.367 178.817 176.519 -0.115 0.000 1.231 287 W CA 0.746 58.023 57.345 -0.112 0.000 1.248 287 W CB 0.112 29.520 29.460 -0.087 0.000 1.117 287 W HN 0.182 nan 8.180 nan 0.000 0.568 288 A N 0.292 123.170 122.820 0.096 0.000 1.872 288 A HA -0.154 4.167 4.320 0.000 0.000 0.214 288 A C 1.784 179.352 177.584 -0.027 0.000 1.187 288 A CA 1.075 53.114 52.037 0.002 0.000 0.614 288 A CB -0.900 18.101 19.000 0.001 0.000 0.826 288 A HN 0.051 nan 8.150 nan 0.000 0.442 289 I N -0.269 120.293 120.570 -0.014 0.000 2.264 289 I HA -0.243 3.928 4.170 0.000 0.000 0.248 289 I C 2.290 178.417 176.117 0.018 0.000 1.111 289 I CA 1.617 62.922 61.300 0.008 0.000 1.382 289 I CB -0.943 37.077 38.000 0.032 0.000 1.060 289 I HN 0.382 nan 8.210 nan 0.000 0.418 290 M N -0.101 119.476 119.600 -0.039 0.000 2.618 290 M HA 0.116 4.596 4.480 0.000 0.000 0.240 290 M C 0.989 177.243 176.300 -0.078 0.000 1.123 290 M CA 0.427 55.695 55.300 -0.053 0.000 1.060 290 M CB -0.038 32.434 32.600 -0.213 0.000 1.535 290 M HN 0.288 nan 8.290 nan 0.000 0.507 291 A N 1.149 123.903 122.820 -0.110 0.000 2.687 291 A HA -0.086 4.235 4.320 0.000 0.000 0.299 291 A C 0.402 177.798 177.584 -0.313 0.000 1.497 291 A CA 0.562 52.474 52.037 -0.209 0.000 0.751 291 A CB -2.120 16.855 19.000 -0.040 0.000 1.048 291 A HN 0.628 nan 8.150 nan 0.000 0.464 292 A N 0.093 122.735 122.820 -0.297 0.000 2.316 292 A HA 0.737 5.057 4.320 0.000 0.000 0.284 292 A C -1.896 175.476 177.584 -0.353 0.000 1.115 292 A CA -1.605 50.245 52.037 -0.312 0.000 0.812 292 A CB 0.220 18.992 19.000 -0.381 0.000 1.064 292 A HN 0.375 nan 8.150 nan 0.000 0.489 293 P HA 0.145 nan 4.420 nan 0.000 0.266 293 P C -0.847 176.292 177.300 -0.268 0.000 1.195 293 P CA 0.380 63.180 63.100 -0.501 0.000 0.768 293 P CB 0.294 31.654 31.700 -0.566 0.000 0.838 294 L N 3.684 124.692 121.223 -0.358 0.000 2.417 294 L HA 0.370 4.710 4.340 0.000 0.000 0.258 294 L C -0.310 176.507 176.870 -0.089 0.000 1.088 294 L CA -0.280 54.520 54.840 -0.068 0.000 0.975 294 L CB -0.470 41.602 42.059 0.023 0.000 1.341 294 L HN 0.301 nan 8.230 nan 0.000 0.431 295 F N 2.187 122.221 119.950 0.141 0.000 2.335 295 F HA 0.384 4.911 4.527 0.001 0.000 0.365 295 F C 0.830 176.631 175.800 0.002 0.000 1.122 295 F CA -0.562 57.500 58.000 0.104 0.000 1.151 295 F CB 0.924 39.963 39.000 0.065 0.000 1.282 295 F HN 0.323 nan 8.300 nan 0.000 0.513 296 M N 2.291 121.956 119.600 0.109 0.000 2.249 296 M HA 0.074 4.554 4.480 0.000 0.000 0.340 296 M C 0.333 176.463 176.300 -0.284 0.000 1.166 296 M CA 0.521 55.765 55.300 -0.094 0.000 1.115 296 M CB 0.699 33.185 32.600 -0.190 0.000 1.606 296 M HN 0.428 nan 8.290 nan 0.000 0.448 297 S N 3.410 118.948 115.700 -0.270 0.000 2.745 297 S HA 0.567 5.037 4.470 0.000 0.000 0.283 297 S C -1.234 173.265 174.600 -0.170 0.000 1.170 297 S CA -0.785 57.182 58.200 -0.388 0.000 1.119 297 S CB 0.097 63.140 63.200 -0.262 0.000 1.035 297 S HN 0.865 nan 8.310 nan 0.000 0.483 298 N N 1.927 120.645 118.700 0.031 0.000 3.308 298 N HA 0.342 5.082 4.740 0.000 0.000 0.276 298 N C -2.164 173.603 175.510 0.428 0.000 1.533 298 N CA -0.768 52.353 53.050 0.119 0.000 0.878 298 N CB 0.443 38.938 38.487 0.013 0.000 1.566 298 N HN 0.213 nan 8.380 nan 0.000 0.546 299 D N 0.290 120.831 120.400 0.236 0.000 2.443 299 D HA 0.328 4.968 4.640 0.000 0.000 0.221 299 D C 0.735 177.126 176.300 0.153 0.000 1.097 299 D CA -0.422 53.778 54.000 0.333 0.000 0.865 299 D CB 0.503 41.486 40.800 0.306 0.000 1.034 299 D HN 0.601 nan 8.370 nan 0.000 0.511 300 L N 2.982 124.217 121.223 0.020 0.000 2.265 300 L HA -0.077 4.263 4.340 0.000 0.000 0.215 300 L C 2.196 179.047 176.870 -0.031 0.000 1.117 300 L CA 0.699 55.487 54.840 -0.086 0.000 0.782 300 L CB -0.074 41.791 42.059 -0.324 0.000 0.914 300 L HN 0.234 nan 8.230 nan 0.000 0.441 301 R N -1.096 119.362 120.500 -0.070 0.000 2.148 301 R HA 0.013 4.353 4.340 0.000 0.000 0.223 301 R C 0.168 176.184 176.300 -0.473 0.000 1.088 301 R CA 0.710 56.664 56.100 -0.243 0.000 0.985 301 R CB 0.037 30.190 30.300 -0.245 0.000 0.880 301 R HN 0.390 nan 8.270 nan 0.000 0.451 302 H N -0.456 118.648 119.070 0.056 0.000 2.607 302 H HA 0.314 4.870 4.556 0.000 0.000 0.248 302 H C -1.204 174.138 175.328 0.023 0.000 1.355 302 H CA -0.389 55.684 56.048 0.042 0.000 1.524 302 H CB 0.617 30.408 29.762 0.048 0.000 1.563 302 H HN 0.050 nan 8.280 nan 0.000 0.509 303 I N 1.941 122.575 120.570 0.108 0.000 2.619 303 I HA 0.249 4.419 4.170 0.000 0.000 0.292 303 I C 0.029 176.196 176.117 0.084 0.000 1.100 303 I CA -0.593 60.761 61.300 0.090 0.000 1.043 303 I CB 1.770 39.854 38.000 0.141 0.000 1.239 303 I HN 0.381 nan 8.210 nan 0.000 0.420 304 S N 6.063 121.798 115.700 0.058 0.000 2.576 304 S HA 0.353 4.823 4.470 0.000 0.000 0.276 304 S C -2.013 172.611 174.600 0.040 0.000 1.339 304 S CA -0.762 57.458 58.200 0.034 0.000 1.039 304 S CB 0.971 64.176 63.200 0.009 0.000 0.902 304 S HN 0.526 nan 8.310 nan 0.000 0.516 305 P HA -0.116 nan 4.420 nan 0.000 0.218 305 P C 1.297 178.588 177.300 -0.016 0.000 1.148 305 P CA 1.188 64.280 63.100 -0.015 0.000 0.822 305 P CB 0.025 31.700 31.700 -0.042 0.000 0.784 306 Q N -0.404 119.363 119.800 -0.056 0.000 2.020 306 Q HA -0.090 4.251 4.340 0.000 0.000 0.202 306 Q C 2.349 178.447 176.000 0.165 0.000 0.982 306 Q CA 2.055 57.793 55.803 -0.109 0.000 0.838 306 Q CB -1.528 26.959 28.738 -0.419 0.000 0.899 306 Q HN 0.159 nan 8.270 nan 0.000 0.423 307 A N 0.948 123.897 122.820 0.215 0.000 1.908 307 A HA -0.262 4.058 4.320 0.000 0.000 0.218 307 A C 2.035 179.769 177.584 0.249 0.000 1.181 307 A CA 1.843 54.050 52.037 0.283 0.000 0.627 307 A CB -0.564 18.548 19.000 0.186 0.000 0.818 307 A HN 0.300 nan 8.150 nan 0.000 0.445 308 K N -0.325 120.195 120.400 0.200 0.000 2.057 308 K HA -0.108 4.213 4.320 0.000 0.000 0.207 308 K C 2.146 178.762 176.600 0.026 0.000 1.049 308 K CA 1.299 57.676 56.287 0.151 0.000 0.931 308 K CB -0.344 32.173 32.500 0.028 0.000 0.714 308 K HN 0.362 nan 8.250 nan 0.000 0.440 309 A N 1.299 124.148 122.820 0.048 0.000 1.902 309 A HA -0.142 4.178 4.320 0.000 0.000 0.217 309 A C 2.033 179.683 177.584 0.109 0.000 1.181 309 A CA 1.298 53.360 52.037 0.042 0.000 0.623 309 A CB -0.568 18.459 19.000 0.044 0.000 0.818 309 A HN 0.400 nan 8.150 nan 0.000 0.443 310 L N -0.291 121.052 121.223 0.200 0.000 2.027 310 L HA -0.052 4.288 4.340 0.000 0.000 0.206 310 L C 2.204 179.160 176.870 0.143 0.000 1.074 310 L CA 1.726 56.673 54.840 0.177 0.000 0.745 310 L CB -0.577 41.588 42.059 0.177 0.000 0.898 310 L HN 0.370 nan 8.230 nan 0.000 0.433 311 L N -0.949 120.394 121.223 0.201 0.000 2.201 311 L HA -0.152 4.188 4.340 0.000 0.000 0.212 311 L C 2.071 179.171 176.870 0.385 0.000 1.105 311 L CA 0.968 55.988 54.840 0.300 0.000 0.775 311 L CB -0.356 41.947 42.059 0.407 0.000 0.913 311 L HN 0.415 nan 8.230 nan 0.000 0.440 312 Q N -0.966 118.961 119.800 0.213 0.000 2.246 312 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 312 Q C -0.019 176.024 176.000 0.073 0.000 0.883 312 Q CA -0.275 55.608 55.803 0.132 0.000 0.952 312 Q CB 0.263 28.936 28.738 -0.109 0.000 1.078 312 Q HN 0.231 nan 8.270 nan 0.000 0.493 313 D N 1.943 122.394 120.400 0.084 0.000 2.368 313 D HA -0.080 4.561 4.640 0.000 0.000 0.268 313 D C 0.785 177.104 176.300 0.031 0.000 1.298 313 D CA 0.523 54.553 54.000 0.051 0.000 0.938 313 D CB 0.733 41.567 40.800 0.057 0.000 1.101 313 D HN 0.091 nan 8.370 nan 0.000 0.509 314 K N 3.401 123.810 120.400 0.014 0.000 2.063 314 K HA -0.171 4.150 4.320 0.000 0.000 0.208 314 K C 0.877 177.475 176.600 -0.004 0.000 1.048 314 K CA 1.174 57.461 56.287 -0.001 0.000 0.928 314 K CB 0.266 32.763 32.500 -0.006 0.000 0.713 314 K HN 0.456 nan 8.250 nan 0.000 0.442 315 D N 0.083 120.486 120.400 0.005 0.000 2.144 315 D HA -0.119 4.521 4.640 0.000 0.000 0.200 315 D C 1.981 178.282 176.300 0.001 0.000 0.978 315 D CA 0.998 55.001 54.000 0.005 0.000 0.833 315 D CB -0.008 40.801 40.800 0.015 0.000 0.961 315 D HN 0.066 nan 8.370 nan 0.000 0.470 316 V N 1.423 121.340 119.914 0.006 0.000 2.379 316 V HA -0.165 3.956 4.120 0.000 0.000 0.245 316 V C 2.561 178.646 176.094 -0.015 0.000 1.044 316 V CA 0.881 63.182 62.300 0.001 0.000 1.036 316 V CB -0.298 31.532 31.823 0.011 0.000 0.664 316 V HN 0.132 nan 8.190 nan 0.000 0.453 317 I N 0.788 121.347 120.570 -0.018 0.000 2.286 317 I HA -0.252 3.919 4.170 0.000 0.000 0.248 317 I C 2.663 178.736 176.117 -0.074 0.000 1.115 317 I CA 1.479 62.744 61.300 -0.058 0.000 1.392 317 I CB -0.552 37.404 38.000 -0.074 0.000 1.065 317 I HN 0.288 nan 8.210 nan 0.000 0.418 318 A N 0.927 123.717 122.820 -0.050 0.000 1.940 318 A HA -0.177 4.144 4.320 0.000 0.000 0.219 318 A C 2.294 179.847 177.584 -0.052 0.000 1.176 318 A CA 1.480 53.488 52.037 -0.048 0.000 0.631 318 A CB -0.738 18.244 19.000 -0.029 0.000 0.814 318 A HN 0.394 nan 8.150 nan 0.000 0.446 319 I N -0.192 120.352 120.570 -0.044 0.000 2.163 319 I HA -0.266 3.905 4.170 0.000 0.000 0.240 319 I C 2.579 178.651 176.117 -0.074 0.000 1.081 319 I CA 1.521 62.794 61.300 -0.046 0.000 1.353 319 I CB -0.525 37.460 38.000 -0.025 0.000 1.054 319 I HN 0.515 nan 8.210 nan 0.000 0.407 320 N N 0.972 119.619 118.700 -0.089 0.000 2.061 320 N HA -0.235 4.505 4.740 0.000 0.000 0.193 320 N C 1.486 176.870 175.510 -0.209 0.000 1.030 320 N CA 1.432 54.395 53.050 -0.145 0.000 0.856 320 N CB 0.054 38.457 38.487 -0.141 0.000 1.023 320 N HN 0.372 nan 8.380 nan 0.000 0.424 321 Q N 1.110 120.806 119.800 -0.172 0.000 2.322 321 Q HA 0.022 4.362 4.340 0.000 0.000 0.203 321 Q C -0.639 175.299 176.000 -0.102 0.000 0.923 321 Q CA -0.062 55.639 55.803 -0.170 0.000 0.949 321 Q CB -0.644 28.010 28.738 -0.141 0.000 1.039 321 Q HN 0.395 nan 8.270 nan 0.000 0.496 322 D N 1.466 121.815 120.400 -0.085 0.000 2.531 322 D HA -0.055 4.586 4.640 0.000 0.000 0.239 322 D C -1.455 174.842 176.300 -0.005 0.000 1.144 322 D CA -1.009 52.964 54.000 -0.045 0.000 0.869 322 D CB 1.107 41.876 40.800 -0.052 0.000 1.160 322 D HN -0.060 nan 8.370 nan 0.000 0.484 323 P HA -0.129 nan 4.420 nan 0.000 0.219 323 P C 1.286 178.626 177.300 0.067 0.000 1.146 323 P CA 0.356 63.481 63.100 0.042 0.000 0.808 323 P CB 0.131 31.844 31.700 0.023 0.000 0.779 324 L N -0.663 120.582 121.223 0.037 0.000 2.141 324 L HA 0.127 4.467 4.340 0.000 0.000 0.209 324 L C 1.453 178.376 176.870 0.089 0.000 1.094 324 L CA 1.847 56.706 54.840 0.033 0.000 0.763 324 L CB -1.472 40.574 42.059 -0.021 0.000 0.908 324 L HN 0.212 nan 8.230 nan 0.000 0.437 325 G N 0.290 109.185 108.800 0.158 0.000 2.249 325 G HA2 -0.348 3.612 3.960 0.000 0.000 0.273 325 G HA3 -0.348 3.612 3.960 0.000 0.000 0.273 325 G C 0.325 175.381 174.900 0.261 0.000 1.036 325 G CA 0.550 45.869 45.100 0.366 0.000 0.824 325 G HN 0.435 nan 8.290 nan 0.000 0.504 326 K N 0.269 120.741 120.400 0.119 0.000 2.262 326 K HA 0.322 4.643 4.320 0.000 0.000 0.282 326 K C 0.644 177.305 176.600 0.102 0.000 1.066 326 K CA -0.433 55.905 56.287 0.084 0.000 0.901 326 K CB 1.089 33.594 32.500 0.009 0.000 1.089 326 K HN 0.483 nan 8.250 nan 0.000 0.476 327 Q N 1.864 121.750 119.800 0.144 0.000 2.337 327 Q HA 0.117 4.457 4.340 0.000 0.000 0.270 327 Q C 0.214 176.302 176.000 0.147 0.000 1.002 327 Q CA -0.194 55.690 55.803 0.136 0.000 0.888 327 Q CB 0.781 29.604 28.738 0.141 0.000 1.222 327 Q HN 0.769 nan 8.270 nan 0.000 0.400 328 G N 2.021 110.881 108.800 0.100 0.000 2.588 328 G HA2 0.370 4.330 3.960 0.000 0.000 0.278 328 G HA3 0.370 4.330 3.960 0.000 0.000 0.278 328 G C -1.230 173.750 174.900 0.134 0.000 1.307 328 G CA -0.055 45.057 45.100 0.021 0.000 1.016 328 G HN 0.751 nan 8.290 nan 0.000 0.503 329 Y N -3.783 116.584 120.300 0.112 0.000 2.689 329 Y HA 0.546 5.096 4.550 0.000 0.000 0.333 329 Y C -0.466 175.153 175.900 -0.468 0.000 1.208 329 Y CA -1.439 56.563 58.100 -0.163 0.000 1.055 329 Y CB 1.095 39.469 38.460 -0.143 0.000 1.304 329 Y HN 0.542 nan 8.280 nan 0.000 0.455 330 Q N 1.739 121.061 119.800 -0.797 0.000 2.307 330 Q HA 0.251 4.592 4.340 0.000 0.000 0.259 330 Q C -0.155 175.685 176.000 -0.268 0.000 0.998 330 Q CA -0.362 54.821 55.803 -1.034 0.000 0.923 330 Q CB 1.270 29.290 28.738 -1.197 0.000 1.196 330 Q HN 0.888 nan 8.270 nan 0.000 0.416 331 L N 5.307 126.454 121.223 -0.126 0.000 2.127 331 L HA 0.126 4.466 4.340 0.000 0.000 0.203 331 L C 0.279 177.132 176.870 -0.029 0.000 1.080 331 L CA 1.432 56.292 54.840 0.033 0.000 0.768 331 L CB 0.109 42.207 42.059 0.066 0.000 0.924 331 L HN 0.723 nan 8.230 nan 0.000 0.444 332 R N -0.298 120.178 120.500 -0.040 0.000 2.663 332 R HA 0.546 4.886 4.340 0.000 0.000 0.267 332 R C -1.805 174.508 176.300 0.023 0.000 1.038 332 R CA -0.725 55.372 56.100 -0.005 0.000 0.886 332 R CB 1.046 31.372 30.300 0.043 0.000 1.249 332 R HN 0.247 nan 8.270 nan 0.000 0.463 333 Q N 1.287 121.109 119.800 0.037 0.000 2.345 333 Q HA 0.776 5.116 4.340 0.000 0.000 0.275 333 Q C -1.004 175.054 176.000 0.097 0.000 1.063 333 Q CA -1.024 54.826 55.803 0.078 0.000 0.819 333 Q CB 2.752 31.522 28.738 0.053 0.000 1.356 333 Q HN 1.025 nan 8.270 nan 0.000 0.418 334 G N 1.038 109.923 108.800 0.142 0.000 2.386 334 G HA2 0.319 4.279 3.960 0.000 0.000 0.302 334 G HA3 0.319 4.279 3.960 0.000 0.000 0.302 334 G C -0.905 174.125 174.900 0.216 0.000 1.629 334 G CA -0.134 45.054 45.100 0.146 0.000 0.917 334 G HN 0.804 nan 8.290 nan 0.000 0.676 335 D N 0.148 120.643 120.400 0.158 0.000 2.772 335 D HA -0.225 4.415 4.640 0.000 0.000 0.233 335 D C 0.785 177.096 176.300 0.018 0.000 1.143 335 D CA 1.858 55.953 54.000 0.158 0.000 0.700 335 D CB -1.415 39.569 40.800 0.307 0.000 1.076 335 D HN 1.074 nan 8.370 nan 0.000 0.430 336 N N -1.452 117.232 118.700 -0.026 0.000 2.725 336 N HA -0.252 4.489 4.740 0.000 0.000 0.249 336 N C -0.665 174.658 175.510 -0.311 0.000 1.103 336 N CA 0.928 53.891 53.050 -0.146 0.000 0.707 336 N CB -0.845 37.523 38.487 -0.198 0.000 1.043 336 N HN 0.357 nan 8.380 nan 0.000 0.553 337 F N 0.454 120.417 119.950 0.021 0.000 2.538 337 F HA 0.489 5.016 4.527 0.000 0.000 0.325 337 F C 0.435 176.208 175.800 -0.045 0.000 1.066 337 F CA -0.697 57.252 58.000 -0.083 0.000 0.946 337 F CB 1.603 40.456 39.000 -0.245 0.000 1.199 337 F HN -0.150 nan 8.300 nan 0.000 0.473 338 E N 1.448 121.751 120.200 0.173 0.000 2.272 338 E HA 0.538 4.889 4.350 0.000 0.000 0.269 338 E C -1.566 175.139 176.600 0.174 0.000 0.877 338 E CA -0.842 55.682 56.400 0.206 0.000 0.755 338 E CB 3.047 32.970 29.700 0.373 0.000 1.192 338 E HN 0.217 nan 8.360 nan 0.000 0.422 339 V N 2.919 122.926 119.914 0.154 0.000 2.384 339 V HA 0.398 4.518 4.120 0.000 0.000 0.287 339 V C -1.041 175.182 176.094 0.216 0.000 1.020 339 V CA -0.753 61.641 62.300 0.155 0.000 0.850 339 V CB 0.537 32.409 31.823 0.082 0.000 0.987 339 V HN 0.594 nan 8.190 nan 0.000 0.436 340 W N 2.837 124.117 121.300 -0.033 0.000 2.706 340 W HA 0.752 5.412 4.660 0.000 0.000 0.346 340 W C 0.115 176.567 176.519 -0.111 0.000 1.071 340 W CA -0.767 56.539 57.345 -0.065 0.000 1.206 340 W CB 1.406 30.835 29.460 -0.051 0.000 1.413 340 W HN 0.676 nan 8.180 nan 0.000 0.542 341 E N 1.172 121.341 120.200 -0.052 0.000 2.383 341 E HA 0.732 5.083 4.350 0.000 0.000 0.275 341 E C -1.391 175.082 176.600 -0.211 0.000 0.918 341 E CA -1.398 54.959 56.400 -0.071 0.000 0.764 341 E CB 2.879 32.560 29.700 -0.032 0.000 1.252 341 E HN 0.449 nan 8.360 nan 0.000 0.449 342 R N 1.921 122.449 120.500 0.046 0.000 2.538 342 R HA 0.379 4.719 4.340 0.000 0.000 0.292 342 R C -2.728 173.502 176.300 -0.117 0.000 1.008 342 R CA -2.207 53.874 56.100 -0.031 0.000 0.896 342 R CB 2.007 32.291 30.300 -0.027 0.000 1.187 342 R HN 0.424 nan 8.270 nan 0.000 0.440 343 P HA 0.148 nan 4.420 nan 0.000 0.276 343 P C -0.743 176.203 177.300 -0.591 0.000 1.243 343 P CA 0.025 62.408 63.100 -1.195 0.000 0.768 343 P CB 0.905 31.995 31.700 -1.017 0.000 0.856 344 L N 1.633 122.510 121.223 -0.577 0.000 2.298 344 L HA 0.496 4.836 4.340 0.000 0.000 0.268 344 L C 1.185 177.913 176.870 -0.236 0.000 1.010 344 L CA -1.020 53.652 54.840 -0.281 0.000 0.812 344 L CB 1.222 43.180 42.059 -0.168 0.000 1.331 344 L HN 0.339 nan 8.230 nan 0.000 0.450 345 S N -0.807 114.817 115.700 -0.127 0.000 2.600 345 S HA 0.404 4.874 4.470 0.000 0.000 0.265 345 S C 0.904 175.467 174.600 -0.062 0.000 1.325 345 S CA 0.024 58.174 58.200 -0.083 0.000 1.002 345 S CB 1.003 64.176 63.200 -0.045 0.000 0.921 345 S HN 1.140 nan 8.310 nan 0.000 0.554 346 G N 0.287 109.067 108.800 -0.034 0.000 2.221 346 G HA2 -0.223 3.738 3.960 0.000 0.000 0.265 346 G HA3 -0.223 3.738 3.960 0.000 0.000 0.265 346 G C 0.436 175.341 174.900 0.010 0.000 1.041 346 G CA -0.043 45.053 45.100 -0.007 0.000 0.807 346 G HN 1.575 nan 8.290 nan 0.000 0.502 347 L N -3.938 117.283 121.223 -0.005 0.000 4.367 347 L HA -0.254 4.086 4.340 0.000 0.000 0.424 347 L C 1.394 178.324 176.870 0.099 0.000 1.152 347 L CA 0.954 55.823 54.840 0.049 0.000 0.974 347 L CB -2.130 39.986 42.059 0.095 0.000 2.012 347 L HN 1.469 nan 8.230 nan 0.000 0.922 348 A N -1.232 121.592 122.820 0.006 0.000 2.264 348 A HA 0.711 5.032 4.320 0.000 0.000 0.304 348 A C -0.730 176.827 177.584 -0.045 0.000 1.100 348 A CA -0.121 51.963 52.037 0.079 0.000 0.839 348 A CB 0.552 19.579 19.000 0.045 0.000 1.121 348 A HN 0.268 nan 8.150 nan 0.000 0.496 349 W N -0.957 120.359 121.300 0.027 0.000 3.032 349 W HA 0.603 5.263 4.660 0.000 0.000 0.335 349 W C -0.069 176.450 176.519 0.000 0.000 1.154 349 W CA -0.072 57.281 57.345 0.014 0.000 1.204 349 W CB 2.117 31.586 29.460 0.016 0.000 1.416 349 W HN 0.883 nan 8.180 nan 0.000 0.521 350 A N 1.888 124.834 122.820 0.210 0.000 2.305 350 A HA 0.859 5.179 4.320 0.000 0.000 0.322 350 A C -1.338 176.330 177.584 0.139 0.000 1.187 350 A CA -0.618 51.494 52.037 0.126 0.000 0.825 350 A CB 0.847 19.882 19.000 0.058 0.000 1.164 350 A HN 0.457 nan 8.150 nan 0.000 0.498 351 V N 1.358 121.326 119.914 0.090 0.000 2.588 351 V HA 0.722 4.842 4.120 0.000 0.000 0.304 351 V C 0.162 176.286 176.094 0.050 0.000 1.042 351 V CA -0.307 62.035 62.300 0.070 0.000 0.877 351 V CB 1.601 33.445 31.823 0.035 0.000 0.996 351 V HN 1.254 nan 8.190 nan 0.000 0.425 352 A N 6.194 129.058 122.820 0.074 0.000 2.343 352 A HA 0.934 5.254 4.320 0.000 0.000 0.316 352 A C -0.666 176.955 177.584 0.062 0.000 1.104 352 A CA -0.579 51.483 52.037 0.043 0.000 0.768 352 A CB 1.185 20.184 19.000 -0.001 0.000 1.213 352 A HN 0.809 nan 8.150 nan 0.000 0.456 353 M N 3.538 123.146 119.600 0.014 0.000 2.125 353 M HA 0.453 4.933 4.480 0.000 0.000 0.321 353 M C -1.110 175.193 176.300 0.004 0.000 0.983 353 M CA 0.071 55.358 55.300 -0.021 0.000 0.934 353 M CB 1.423 33.970 32.600 -0.088 0.000 1.542 353 M HN 0.540 nan 8.290 nan 0.000 0.424 354 I N 2.465 123.064 120.570 0.048 0.000 2.377 354 I HA 0.343 4.513 4.170 0.000 0.000 0.293 354 I C -0.111 176.081 176.117 0.126 0.000 0.987 354 I CA -0.818 60.528 61.300 0.077 0.000 1.185 354 I CB 1.604 39.659 38.000 0.092 0.000 1.341 354 I HN 0.586 nan 8.210 nan 0.000 0.455 355 N N 5.551 124.304 118.700 0.089 0.000 2.462 355 N HA 0.212 4.952 4.740 0.000 0.000 0.242 355 N C 0.391 175.887 175.510 -0.024 0.000 1.010 355 N CA -0.333 52.703 53.050 -0.025 0.000 0.939 355 N CB 0.833 39.325 38.487 0.008 0.000 1.127 355 N HN 0.389 nan 8.380 nan 0.000 0.509 356 R N 1.698 122.166 120.500 -0.053 0.000 2.317 356 R HA 0.051 4.391 4.340 0.000 0.000 0.208 356 R C 0.008 176.317 176.300 0.016 0.000 0.914 356 R CA -0.011 56.129 56.100 0.068 0.000 1.060 356 R CB -0.046 30.301 30.300 0.078 0.000 1.015 356 R HN 0.645 nan 8.270 nan 0.000 0.498 357 Q N 1.660 121.401 119.800 -0.098 0.000 2.307 357 Q HA 0.024 4.364 4.340 0.000 0.000 0.259 357 Q C -0.555 175.433 176.000 -0.020 0.000 0.998 357 Q CA 0.265 56.024 55.803 -0.073 0.000 0.923 357 Q CB 0.615 29.268 28.738 -0.142 0.000 1.196 357 Q HN 0.147 nan 8.270 nan 0.000 0.416 358 E N 5.315 125.529 120.200 0.024 0.000 2.411 358 E HA 0.269 4.620 4.350 0.000 0.000 0.228 358 E C -0.570 176.040 176.600 0.017 0.000 1.169 358 E CA -0.040 56.381 56.400 0.034 0.000 1.421 358 E CB 0.292 30.051 29.700 0.099 0.000 1.333 358 E HN 0.526 nan 8.360 nan 0.000 0.434 359 I N -0.968 119.604 120.570 0.003 0.000 2.908 359 I HA 0.465 4.635 4.170 0.000 0.000 0.300 359 I C -0.081 176.038 176.117 0.003 0.000 1.385 359 I CA -0.089 61.214 61.300 0.006 0.000 1.004 359 I CB 1.629 39.635 38.000 0.011 0.000 1.309 359 I HN 0.360 nan 8.210 nan 0.000 0.449 360 G N 3.535 112.341 108.800 0.009 0.000 2.527 360 G HA2 0.114 4.074 3.960 0.000 0.000 0.227 360 G HA3 0.114 4.074 3.960 0.000 0.000 0.227 360 G C -0.204 174.707 174.900 0.019 0.000 1.291 360 G CA -0.155 44.955 45.100 0.016 0.000 0.904 360 G HN 1.305 nan 8.290 nan 0.000 0.577 361 G N -0.679 108.141 108.800 0.033 0.000 3.175 361 G HA2 0.815 4.775 3.960 0.000 0.000 0.255 361 G HA3 0.815 4.775 3.960 0.000 0.000 0.255 361 G C -2.874 172.066 174.900 0.066 0.000 1.352 361 G CA -0.466 44.659 45.100 0.041 0.000 1.037 361 G HN 0.721 nan 8.290 nan 0.000 0.556 362 P HA 0.220 nan 4.420 nan 0.000 0.264 362 P C -0.470 176.957 177.300 0.212 0.000 1.183 362 P CA 0.250 63.433 63.100 0.139 0.000 0.763 362 P CB 0.576 32.356 31.700 0.133 0.000 0.807 363 R N 1.785 122.435 120.500 0.249 0.000 2.562 363 R HA 0.460 4.800 4.340 0.000 0.000 0.298 363 R C -0.193 176.266 176.300 0.265 0.000 0.961 363 R CA -0.623 55.654 56.100 0.295 0.000 0.881 363 R CB 1.178 31.666 30.300 0.314 0.000 1.159 363 R HN 0.396 nan 8.270 nan 0.000 0.450 364 S N 2.564 118.326 115.700 0.103 0.000 2.549 364 S HA 0.163 4.633 4.470 0.000 0.000 0.279 364 S C -1.322 173.207 174.600 -0.118 0.000 1.321 364 S CA -0.041 58.007 58.200 -0.253 0.000 1.054 364 S CB 0.343 63.386 63.200 -0.261 0.000 0.899 364 S HN 0.473 nan 8.310 nan 0.000 0.497 365 Y N 2.648 122.702 120.300 -0.410 0.000 2.421 365 Y HA 0.465 5.016 4.550 0.000 0.000 0.339 365 Y C -0.567 175.123 175.900 -0.351 0.000 0.996 365 Y CA -0.430 57.339 58.100 -0.553 0.000 1.046 365 Y CB 1.976 39.940 38.460 -0.826 0.000 1.226 365 Y HN 0.630 nan 8.280 nan 0.000 0.445 366 T N 7.385 121.428 114.554 -0.853 0.000 2.848 366 T HA 0.622 4.972 4.350 0.000 0.000 0.285 366 T C -1.446 172.867 174.700 -0.644 0.000 0.995 366 T CA -0.513 61.263 62.100 -0.540 0.000 0.970 366 T CB 1.255 69.918 68.868 -0.341 0.000 0.976 366 T HN 0.621 nan 8.240 nan 0.000 0.441 367 I N 1.809 122.166 120.570 -0.356 0.000 2.722 367 I HA 0.698 4.868 4.170 0.000 0.000 0.295 367 I C -0.643 175.375 176.117 -0.165 0.000 1.161 367 I CA -1.094 60.055 61.300 -0.252 0.000 1.032 367 I CB 1.511 39.441 38.000 -0.116 0.000 1.244 367 I HN 0.763 nan 8.210 nan 0.000 0.421 368 A N 5.737 128.464 122.820 -0.156 0.000 2.454 368 A HA 0.323 4.643 4.320 0.000 0.000 0.260 368 A C 1.107 178.606 177.584 -0.141 0.000 1.106 368 A CA 0.085 52.034 52.037 -0.147 0.000 0.780 368 A CB 0.483 19.378 19.000 -0.176 0.000 1.044 368 A HN 1.040 nan 8.150 nan 0.000 0.498 369 V N 0.937 120.782 119.914 -0.116 0.000 2.720 369 V HA -0.114 4.006 4.120 0.000 0.000 0.256 369 V C 2.058 178.093 176.094 -0.099 0.000 1.082 369 V CA 2.135 64.377 62.300 -0.096 0.000 1.101 369 V CB -1.363 30.439 31.823 -0.034 0.000 0.693 369 V HN 0.999 nan 8.190 nan 0.000 0.479 370 A N 0.521 123.209 122.820 -0.221 0.000 2.125 370 A HA -0.069 4.251 4.320 0.000 0.000 0.219 370 A C 2.351 179.845 177.584 -0.150 0.000 1.156 370 A CA 1.871 53.715 52.037 -0.322 0.000 0.671 370 A CB -0.688 17.801 19.000 -0.852 0.000 0.794 370 A HN 0.619 nan 8.150 nan 0.000 0.459 371 S N -0.539 115.073 115.700 -0.146 0.000 2.470 371 S HA 0.193 4.663 4.470 0.000 0.000 0.225 371 S C 0.650 175.181 174.600 -0.115 0.000 1.006 371 S CA 0.004 58.139 58.200 -0.108 0.000 0.934 371 S CB -0.243 62.899 63.200 -0.097 0.000 0.778 371 S HN 0.488 nan 8.310 nan 0.000 0.517 372 L N 1.172 122.307 121.223 -0.147 0.000 2.395 372 L HA 0.446 4.786 4.340 0.000 0.000 0.269 372 L C 1.316 177.917 176.870 -0.449 0.000 1.133 372 L CA -0.225 54.472 54.840 -0.237 0.000 0.812 372 L CB 0.060 41.999 42.059 -0.199 0.000 1.125 372 L HN 0.350 nan 8.230 nan 0.000 0.452 373 G N 1.796 110.086 108.800 -0.849 0.000 2.323 373 G HA2 -0.338 3.622 3.960 0.000 0.000 0.292 373 G HA3 -0.338 3.622 3.960 0.000 0.000 0.292 373 G C 0.593 174.971 174.900 -0.871 0.000 1.040 373 G CA 0.651 44.611 45.100 -1.899 0.000 0.942 373 G HN 0.823 nan 8.290 nan 0.000 0.506 374 K N -2.402 117.766 120.400 -0.386 0.000 3.016 374 K HA -0.261 4.059 4.320 0.000 0.000 0.262 374 K C 1.808 178.398 176.600 -0.016 0.000 1.043 374 K CA 1.344 57.578 56.287 -0.090 0.000 0.761 374 K CB -1.515 31.014 32.500 0.048 0.000 1.230 374 K HN 2.257 nan 8.250 nan 0.000 0.485 375 G N -0.938 107.855 108.800 -0.011 0.000 2.205 375 G HA2 -0.401 3.559 3.960 0.000 0.000 0.261 375 G HA3 -0.401 3.559 3.960 0.000 0.000 0.261 375 G C 0.578 175.611 174.900 0.221 0.000 0.980 375 G CA 0.887 46.115 45.100 0.214 0.000 0.632 375 G HN 0.768 nan 8.290 nan 0.000 0.533 376 V N -2.580 117.361 119.914 0.045 0.000 3.565 376 V HA 0.693 4.813 4.120 0.000 0.000 0.260 376 V C 2.622 178.741 176.094 0.041 0.000 1.231 376 V CA 1.292 63.606 62.300 0.023 0.000 1.100 376 V CB -0.213 31.660 31.823 0.083 0.000 0.807 376 V HN 1.282 nan 8.190 nan 0.000 0.454 377 A N 0.007 122.793 122.820 -0.055 0.000 1.908 377 A HA -0.178 4.142 4.320 0.000 0.000 0.218 377 A C 1.858 179.495 177.584 0.088 0.000 1.181 377 A CA 2.304 54.319 52.037 -0.036 0.000 0.627 377 A CB -1.008 17.722 19.000 -0.450 0.000 0.818 377 A HN 0.724 nan 8.150 nan 0.000 0.445 378 c N -0.209 118.464 118.600 0.122 0.000 2.638 378 c HA 0.362 4.932 4.570 0.000 0.000 0.282 378 c C 0.393 174.624 174.090 0.235 0.000 1.473 378 c CA -0.852 55.603 56.329 0.210 0.000 1.781 378 c CB -1.980 40.668 42.510 0.229 0.000 2.780 378 c HN 0.600 nan 8.230 nan 0.000 0.531 379 N N 1.790 120.478 118.700 -0.021 0.000 2.476 379 N HA 0.248 4.989 4.740 0.000 0.000 0.257 379 N C -1.563 173.844 175.510 -0.173 0.000 0.970 379 N CA -1.219 51.608 53.050 -0.372 0.000 0.938 379 N CB 1.944 39.897 38.487 -0.890 0.000 1.144 379 N HN 0.109 nan 8.380 nan 0.000 0.500 380 P HA 0.146 nan 4.420 nan 0.000 0.224 380 P C -0.434 176.935 177.300 0.115 0.000 1.157 380 P CA 0.552 63.632 63.100 -0.033 0.000 0.799 380 P CB 0.559 32.252 31.700 -0.011 0.000 0.809 381 A N -0.877 122.029 122.820 0.144 0.000 2.588 381 A HA 0.668 4.988 4.320 0.000 0.000 0.290 381 A C -1.127 176.611 177.584 0.257 0.000 1.136 381 A CA -0.243 51.934 52.037 0.234 0.000 0.681 381 A CB 1.062 20.211 19.000 0.249 0.000 1.282 381 A HN 0.300 nan 8.150 nan 0.000 0.421 382 c N -1.981 116.803 118.600 0.308 0.000 2.994 382 c HA 0.850 5.421 4.570 0.000 0.000 0.305 382 c C -0.864 173.408 174.090 0.303 0.000 1.251 382 c CA -1.000 55.498 56.329 0.282 0.000 1.478 382 c CB 0.490 43.113 42.510 0.189 0.000 1.922 382 c HN 1.033 nan 8.230 nan 0.000 0.472 383 F N 2.207 122.190 119.950 0.055 0.000 2.405 383 F HA 0.759 5.286 4.527 -0.000 0.000 0.355 383 F C -0.134 175.627 175.800 -0.063 0.000 1.121 383 F CA -0.861 57.036 58.000 -0.172 0.000 1.112 383 F CB 0.627 39.365 39.000 -0.437 0.000 1.126 383 F HN 0.567 nan 8.300 nan 0.000 0.481 384 I N 5.515 125.837 120.570 -0.413 0.000 2.354 384 I HA 0.288 4.459 4.170 0.000 0.000 0.292 384 I C -0.540 175.432 176.117 -0.243 0.000 0.989 384 I CA -0.421 60.733 61.300 -0.245 0.000 1.188 384 I CB 1.698 39.489 38.000 -0.349 0.000 1.342 384 I HN 0.495 nan 8.210 nan 0.000 0.457 385 T N 5.535 120.072 114.554 -0.028 0.000 2.786 385 T HA 0.219 4.569 4.350 0.000 0.000 0.283 385 T C -0.356 174.352 174.700 0.014 0.000 0.992 385 T CA -0.501 61.621 62.100 0.037 0.000 0.954 385 T CB 1.420 70.372 68.868 0.141 0.000 0.934 385 T HN 0.536 nan 8.240 nan 0.000 0.440 386 Q N 3.393 123.197 119.800 0.006 0.000 2.314 386 Q HA 0.327 4.667 4.340 0.000 0.000 0.258 386 Q C 0.045 176.062 176.000 0.030 0.000 0.954 386 Q CA -0.224 55.587 55.803 0.012 0.000 0.890 386 Q CB 0.527 29.275 28.738 0.016 0.000 1.210 386 Q HN 0.710 nan 8.270 nan 0.000 0.410 387 L N 3.336 124.575 121.223 0.027 0.000 2.467 387 L HA 0.288 4.628 4.340 0.000 0.000 0.213 387 L C 0.078 176.968 176.870 0.033 0.000 1.053 387 L CA 0.192 55.051 54.840 0.031 0.000 0.847 387 L CB 0.399 42.474 42.059 0.025 0.000 1.075 387 L HN 0.533 nan 8.230 nan 0.000 0.479 388 L N 0.029 121.266 121.223 0.023 0.000 2.388 388 L HA 0.355 4.696 4.340 0.000 0.000 0.264 388 L C -1.873 175.011 176.870 0.023 0.000 0.998 388 L CA -1.493 53.360 54.840 0.022 0.000 0.817 388 L CB 2.526 44.575 42.059 -0.016 0.000 1.338 388 L HN -0.290 nan 8.230 nan 0.000 0.414 389 P HA -0.025 nan 4.420 nan 0.000 0.236 389 P C -0.111 177.268 177.300 0.132 0.000 1.177 389 P CA 0.620 63.773 63.100 0.088 0.000 0.773 389 P CB 0.369 32.145 31.700 0.127 0.000 0.878 390 V N -3.935 116.034 119.914 0.091 0.000 3.007 390 V HA 0.539 4.659 4.120 0.000 0.000 0.311 390 V C -0.514 175.615 176.094 0.059 0.000 1.120 390 V CA -1.800 60.548 62.300 0.081 0.000 0.980 390 V CB 2.410 34.276 31.823 0.070 0.000 1.033 390 V HN -0.257 nan 8.190 nan 0.000 0.429 391 K N 2.445 122.877 120.400 0.053 0.000 2.276 391 K HA 0.656 4.976 4.320 0.000 0.000 0.283 391 K C -0.364 176.264 176.600 0.047 0.000 1.044 391 K CA -0.512 55.803 56.287 0.047 0.000 0.944 391 K CB 0.748 33.274 32.500 0.044 0.000 1.012 391 K HN 0.908 nan 8.250 nan 0.000 0.472 392 R N 3.591 124.121 120.500 0.049 0.000 2.560 392 R HA 0.122 4.462 4.340 0.000 0.000 0.267 392 R C -1.347 174.986 176.300 0.055 0.000 1.150 392 R CA -0.685 55.446 56.100 0.051 0.000 0.997 392 R CB 0.993 31.319 30.300 0.042 0.000 1.250 392 R HN 0.546 nan 8.270 nan 0.000 0.433 393 K N 4.459 124.909 120.400 0.083 0.000 2.368 393 K HA 0.143 4.463 4.320 0.000 0.000 0.282 393 K C 0.691 177.282 176.600 -0.014 0.000 1.035 393 K CA 0.020 56.367 56.287 0.101 0.000 0.973 393 K CB 0.886 33.544 32.500 0.264 0.000 0.957 393 K HN 0.512 nan 8.250 nan 0.000 0.474 394 L N 1.692 122.823 121.223 -0.154 0.000 2.463 394 L HA 0.161 4.501 4.340 0.000 0.000 0.219 394 L C 1.039 177.804 176.870 -0.175 0.000 1.088 394 L CA 0.163 54.950 54.840 -0.089 0.000 0.849 394 L CB -0.067 41.992 42.059 -0.001 0.000 1.012 394 L HN 1.046 nan 8.230 nan 0.000 0.468 395 G N -0.067 108.331 108.800 -0.669 0.000 2.483 395 G HA2 -0.174 3.787 3.960 0.000 0.000 0.521 395 G HA3 -0.174 3.787 3.960 0.000 0.000 0.521 395 G C -0.851 173.591 174.900 -0.763 0.000 1.278 395 G CA -0.937 43.746 45.100 -0.695 0.000 0.965 395 G HN -0.111 nan 8.290 nan 0.000 0.504 396 F N 0.156 120.008 119.950 -0.163 0.000 2.412 396 F HA 0.642 5.168 4.527 -0.000 0.000 0.348 396 F C 0.268 176.016 175.800 -0.087 0.000 1.102 396 F CA 0.212 58.233 58.000 0.034 0.000 1.196 396 F CB 1.090 40.171 39.000 0.134 0.000 1.144 396 F HN 0.373 nan 8.300 nan 0.000 0.541 397 Y N 1.558 121.947 120.300 0.149 0.000 2.326 397 Y HA 0.285 4.835 4.550 0.001 0.000 0.331 397 Y C 0.167 176.153 175.900 0.144 0.000 0.962 397 Y CA -1.140 57.017 58.100 0.095 0.000 1.167 397 Y CB 1.019 39.493 38.460 0.022 0.000 1.148 397 Y HN 0.578 nan 8.280 nan 0.000 0.463 398 E N 1.406 121.734 120.200 0.213 0.000 2.392 398 E HA -0.111 4.239 4.350 0.000 0.000 0.256 398 E C 0.065 176.823 176.600 0.263 0.000 1.145 398 E CA -0.186 56.341 56.400 0.212 0.000 0.929 398 E CB 0.707 30.489 29.700 0.137 0.000 0.998 398 E HN 0.812 nan 8.360 nan 0.000 0.442 399 W N 1.688 123.025 121.300 0.063 0.000 2.350 399 W HA -0.175 4.485 4.660 0.000 0.000 0.289 399 W C 2.118 178.652 176.519 0.026 0.000 1.215 399 W CA 2.038 59.407 57.345 0.039 0.000 1.236 399 W CB -0.298 29.177 29.460 0.025 0.000 1.130 399 W HN 0.581 nan 8.180 nan 0.000 0.541 400 T N -2.218 112.360 114.554 0.041 0.000 3.100 400 T HA 0.114 4.464 4.350 0.000 0.000 0.253 400 T C 1.159 175.814 174.700 -0.074 0.000 1.118 400 T CA 0.398 62.431 62.100 -0.111 0.000 1.058 400 T CB -0.707 68.139 68.868 -0.036 0.000 0.953 400 T HN 0.054 nan 8.240 nan 0.000 0.515 401 S N 0.761 116.465 115.700 0.006 0.000 2.655 401 S HA 0.605 5.075 4.470 0.000 0.000 0.265 401 S C -0.214 174.409 174.600 0.038 0.000 1.240 401 S CA -1.026 57.197 58.200 0.040 0.000 0.986 401 S CB 0.963 64.226 63.200 0.105 0.000 0.985 401 S HN 0.461 nan 8.310 nan 0.000 0.562 402 R N -0.138 120.400 120.500 0.064 0.000 2.670 402 R HA 0.544 4.884 4.340 0.000 0.000 0.289 402 R C -1.118 175.247 176.300 0.110 0.000 0.965 402 R CA -0.608 55.505 56.100 0.021 0.000 0.899 402 R CB 1.572 31.848 30.300 -0.041 0.000 1.173 402 R HN 0.636 nan 8.270 nan 0.000 0.456 403 L N 3.130 124.349 121.223 -0.007 0.000 2.272 403 L HA 0.494 4.834 4.340 0.000 0.000 0.289 403 L C -0.559 176.275 176.870 -0.059 0.000 1.032 403 L CA -0.539 54.271 54.840 -0.049 0.000 0.810 403 L CB 0.942 42.856 42.059 -0.241 0.000 1.205 403 L HN 0.553 nan 8.230 nan 0.000 0.422 404 R N 3.486 123.982 120.500 -0.006 0.000 2.445 404 R HA 0.583 4.923 4.340 0.000 0.000 0.308 404 R C -1.308 174.977 176.300 -0.026 0.000 0.961 404 R CA -0.261 55.807 56.100 -0.053 0.000 0.862 404 R CB 1.781 32.063 30.300 -0.030 0.000 1.144 404 R HN 0.679 nan 8.270 nan 0.000 0.447 405 S N 1.479 117.137 115.700 -0.069 0.000 2.595 405 S HA 0.415 4.885 4.470 0.000 0.000 0.281 405 S C -1.714 172.815 174.600 -0.117 0.000 1.117 405 S CA -0.689 57.505 58.200 -0.009 0.000 0.873 405 S CB 1.460 64.677 63.200 0.028 0.000 1.108 405 S HN 0.654 nan 8.310 nan 0.000 0.477 406 H N 0.692 119.803 119.070 0.068 0.000 2.481 406 H HA 0.617 5.174 4.556 0.000 0.000 0.333 406 H C -0.745 174.640 175.328 0.095 0.000 1.066 406 H CA -0.315 55.787 56.048 0.091 0.000 1.209 406 H CB 0.821 30.626 29.762 0.072 0.000 1.445 406 H HN 0.336 nan 8.280 nan 0.000 0.488 407 I N 2.744 123.446 120.570 0.221 0.000 2.418 407 I HA 0.214 4.384 4.170 0.000 0.000 0.287 407 I C -0.343 175.857 176.117 0.138 0.000 1.008 407 I CA -1.085 60.314 61.300 0.165 0.000 1.104 407 I CB 1.426 39.536 38.000 0.184 0.000 1.264 407 I HN 0.542 nan 8.210 nan 0.000 0.438 408 N N 6.783 125.531 118.700 0.080 0.000 2.441 408 N HA 0.129 4.869 4.740 0.000 0.000 0.251 408 N C -2.459 173.049 175.510 -0.003 0.000 1.242 408 N CA -1.256 51.817 53.050 0.038 0.000 0.898 408 N CB 0.020 38.515 38.487 0.014 0.000 1.100 408 N HN 0.255 nan 8.380 nan 0.000 0.443 409 P HA -0.044 nan 4.420 nan 0.000 0.261 409 P C 0.485 177.695 177.300 -0.150 0.000 1.183 409 P CA 0.813 63.875 63.100 -0.063 0.000 0.761 409 P CB 0.069 31.739 31.700 -0.051 0.000 0.785 410 T N -0.695 113.761 114.554 -0.165 0.000 7.366 410 T HA -0.190 4.160 4.350 0.000 0.000 0.298 410 T C 0.624 175.080 174.700 -0.406 0.000 2.046 410 T CA 1.005 62.866 62.100 -0.398 0.000 3.126 410 T CB -2.292 66.015 68.868 -0.934 0.000 2.130 410 T HN 0.663 nan 8.240 nan 0.000 1.215 411 G N -0.762 107.919 108.800 -0.198 0.000 2.511 411 G HA2 0.638 4.598 3.960 0.000 0.000 0.316 411 G HA3 0.638 4.598 3.960 0.000 0.000 0.316 411 G C -0.704 174.150 174.900 -0.076 0.000 1.210 411 G CA -0.137 44.867 45.100 -0.159 0.000 0.969 411 G HN 0.614 nan 8.290 nan 0.000 0.492 412 T N -0.636 113.871 114.554 -0.079 0.000 2.912 412 T HA 0.448 4.799 4.350 0.000 0.000 0.299 412 T C -0.785 173.896 174.700 -0.031 0.000 1.052 412 T CA -0.286 61.786 62.100 -0.046 0.000 0.996 412 T CB 1.994 70.821 68.868 -0.069 0.000 1.070 412 T HN 0.321 nan 8.240 nan 0.000 0.465 413 V N 3.662 123.572 119.914 -0.007 0.000 2.394 413 V HA 0.519 4.640 4.120 0.000 0.000 0.282 413 V C -0.548 175.543 176.094 -0.006 0.000 1.031 413 V CA -0.696 61.606 62.300 0.002 0.000 0.881 413 V CB 1.330 33.164 31.823 0.020 0.000 0.982 413 V HN 0.661 nan 8.190 nan 0.000 0.451 414 L N 7.310 128.530 121.223 -0.006 0.000 2.313 414 L HA 0.665 5.005 4.340 0.000 0.000 0.283 414 L C -0.765 176.108 176.870 0.005 0.000 1.013 414 L CA 0.195 55.034 54.840 -0.002 0.000 0.816 414 L CB 1.207 43.261 42.059 -0.008 0.000 1.236 414 L HN 0.518 nan 8.230 nan 0.000 0.419 415 L N 4.277 125.504 121.223 0.007 0.000 2.354 415 L HA 0.590 4.930 4.340 0.000 0.000 0.269 415 L C -0.599 176.287 176.870 0.026 0.000 1.005 415 L CA -0.641 54.200 54.840 0.001 0.000 0.819 415 L CB 2.020 44.060 42.059 -0.032 0.000 1.311 415 L HN 0.590 nan 8.230 nan 0.000 0.423 416 Q N 2.139 121.960 119.800 0.035 0.000 2.333 416 Q HA 0.523 4.863 4.340 0.000 0.000 0.265 416 Q C -1.605 174.443 176.000 0.081 0.000 0.989 416 Q CA -0.812 55.031 55.803 0.067 0.000 0.842 416 Q CB 1.606 30.383 28.738 0.065 0.000 1.262 416 Q HN 0.400 nan 8.270 nan 0.000 0.451 417 L N 3.376 124.671 121.223 0.121 0.000 2.289 417 L HA 0.426 4.766 4.340 0.000 0.000 0.285 417 L C -0.515 176.467 176.870 0.186 0.000 1.049 417 L CA -0.027 54.894 54.840 0.134 0.000 0.804 417 L CB 1.533 43.676 42.059 0.140 0.000 1.195 417 L HN 0.612 nan 8.230 nan 0.000 0.428 418 E N 2.588 122.901 120.200 0.187 0.000 2.182 418 E HA 0.258 4.608 4.350 0.000 0.000 0.258 418 E C -0.512 176.212 176.600 0.207 0.000 0.879 418 E CA -0.279 56.233 56.400 0.187 0.000 0.754 418 E CB 0.902 30.702 29.700 0.167 0.000 1.162 418 E HN 0.485 nan 8.360 nan 0.000 0.419 419 N N 1.785 120.603 118.700 0.197 0.000 2.479 419 N HA -0.024 4.717 4.740 0.000 0.000 0.257 419 N C 0.600 176.215 175.510 0.175 0.000 1.232 419 N CA 0.593 53.754 53.050 0.186 0.000 0.920 419 N CB 0.913 39.501 38.487 0.168 0.000 1.105 419 N HN 0.553 nan 8.380 nan 0.000 0.444 420 T N 0.697 115.361 114.554 0.183 0.000 3.129 420 T HA 0.063 4.413 4.350 0.000 0.000 0.251 420 T C 1.950 176.715 174.700 0.108 0.000 1.117 420 T CA 0.206 62.415 62.100 0.183 0.000 1.034 420 T CB 0.048 69.042 68.868 0.211 0.000 0.968 420 T HN 0.497 nan 8.240 nan 0.000 0.526 421 M N 1.071 120.721 119.600 0.083 0.000 2.117 421 M HA -0.004 4.476 4.480 0.000 0.000 0.262 421 M C 1.499 177.828 176.300 0.049 0.000 1.065 421 M CA 1.356 56.687 55.300 0.052 0.000 1.114 421 M CB -0.163 32.462 32.600 0.041 0.000 1.361 421 M HN 0.592 nan 8.290 nan 0.000 0.408 422 Q N 0.000 119.835 119.800 0.058 0.000 2.315 422 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 422 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 422 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 422 Q HN 0.000 nan 8.270 nan 0.000 0.481