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 3ebc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFIKPIYQDI NSILIGQKVX XXXXXXXXXX XXGEPFEKLV YKFLKENLSD DATA SEQUENCE LTFKQYEYLN DLFMKNPAII GHEARYKLFN SPTLLFLLSR GKAATENWSI DATA SEQUENCE ENLFEEKQND TADILLVKDQ FYELLDVKTR NIXXXAQAPA IISAYKLAQT DATA SEQUENCE CAKMIDNKEF DLFDINYLEV DWELNGEDLV CVSTSFAELF KSEPSELYIN DATA SEQUENCE WAAAMQIQFH VRDLDQGFNG TREEWAKSYL KHFVTQAEQR AISMIDKFVK DATA SEQUENCE PFKKYIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.445 174.600 -0.258 0.000 1.055 2 S CA 0.000 58.113 58.200 -0.145 0.000 1.107 2 S CB 0.000 63.249 63.200 0.081 0.000 0.593 3 F N 3.379 123.397 119.950 0.113 0.000 2.743 3 F HA 0.387 4.943 4.527 0.048 0.000 0.297 3 F C 1.650 177.464 175.800 0.023 0.000 1.131 3 F CA 0.069 58.101 58.000 0.053 0.000 1.426 3 F CB -0.114 38.927 39.000 0.068 0.000 1.116 3 F HN 0.484 nan 8.300 nan 0.000 0.583 4 I N 0.450 121.109 120.570 0.149 0.000 2.585 4 I HA -0.101 4.100 4.170 0.050 0.000 0.254 4 I C 2.721 178.709 176.117 -0.215 0.000 1.129 4 I CA 0.924 62.223 61.300 -0.001 0.000 1.455 4 I CB -0.608 37.391 38.000 -0.001 0.000 1.111 4 I HN 0.067 nan 8.210 nan 0.000 0.433 5 K N 1.585 121.810 120.400 -0.291 0.000 2.020 5 K HA -0.169 4.182 4.320 0.050 0.000 0.212 5 K C -0.051 176.501 176.600 -0.080 0.000 1.050 5 K CA 2.089 58.206 56.287 -0.283 0.000 0.929 5 K CB -2.656 29.804 32.500 -0.066 0.000 0.714 5 K HN 0.298 nan 8.250 nan 0.000 0.443 6 P HA -0.046 nan 4.420 nan 0.000 0.226 6 P C 0.801 178.114 177.300 0.022 0.000 1.146 6 P CA 1.138 64.243 63.100 0.008 0.000 0.773 6 P CB -0.141 31.572 31.700 0.021 0.000 0.772 7 I N -7.872 112.716 120.570 0.029 0.000 3.947 7 I HA 0.286 4.487 4.170 0.050 0.000 0.327 7 I C 1.403 177.551 176.117 0.051 0.000 1.519 7 I CA -0.535 60.797 61.300 0.054 0.000 1.122 7 I CB -0.306 37.752 38.000 0.098 0.000 1.146 7 I HN -0.274 nan 8.210 nan 0.000 0.442 8 Y N 1.811 122.028 120.300 -0.137 0.000 2.242 8 Y HA -0.168 4.415 4.550 0.055 0.000 0.291 8 Y C 2.616 178.454 175.900 -0.105 0.000 1.137 8 Y CA 1.679 59.666 58.100 -0.188 0.000 1.181 8 Y CB -0.104 38.141 38.460 -0.358 0.000 0.989 8 Y HN 0.300 nan 8.280 nan 0.000 0.527 9 Q N 1.005 120.665 119.800 -0.233 0.000 2.047 9 Q HA -0.267 4.103 4.340 0.050 0.000 0.211 9 Q C 1.553 177.399 176.000 -0.255 0.000 1.005 9 Q CA 2.676 58.329 55.803 -0.251 0.000 0.866 9 Q CB -0.523 28.154 28.738 -0.103 0.000 0.938 9 Q HN 0.631 nan 8.270 nan 0.000 0.414 10 D N -0.109 120.209 120.400 -0.138 0.000 2.104 10 D HA -0.147 4.523 4.640 0.050 0.000 0.194 10 D C 2.077 178.218 176.300 -0.264 0.000 0.994 10 D CA 1.500 55.448 54.000 -0.088 0.000 0.830 10 D CB -0.483 40.374 40.800 0.095 0.000 0.959 10 D HN 0.360 nan 8.370 nan 0.000 0.452 11 I N 0.740 121.141 120.570 -0.282 0.000 2.208 11 I HA -0.268 3.933 4.170 0.050 0.000 0.245 11 I C 2.308 178.179 176.117 -0.410 0.000 1.097 11 I CA 1.017 62.045 61.300 -0.452 0.000 1.363 11 I CB -0.447 37.496 38.000 -0.094 0.000 1.051 11 I HN 0.080 nan 8.210 nan 0.000 0.413 12 N N 0.874 119.294 118.700 -0.465 0.000 2.036 12 N HA -0.241 4.530 4.740 0.050 0.000 0.195 12 N C 2.018 177.368 175.510 -0.268 0.000 1.037 12 N CA 2.250 55.055 53.050 -0.408 0.000 0.855 12 N CB 0.051 38.175 38.487 -0.604 0.000 1.033 12 N HN 0.404 nan 8.380 nan 0.000 0.423 13 S N 0.419 115.963 115.700 -0.259 0.000 2.402 13 S HA -0.130 4.370 4.470 0.050 0.000 0.229 13 S C 2.006 176.508 174.600 -0.163 0.000 1.021 13 S CA 0.662 58.758 58.200 -0.174 0.000 0.974 13 S CB -0.374 62.742 63.200 -0.139 0.000 0.800 13 S HN 0.394 nan 8.310 nan 0.000 0.484 14 I N 1.173 121.588 120.570 -0.258 0.000 2.353 14 I HA 0.080 4.280 4.170 0.050 0.000 0.248 14 I C 2.093 178.109 176.117 -0.168 0.000 1.119 14 I CA 0.982 62.135 61.300 -0.245 0.000 1.417 14 I CB -0.141 37.562 38.000 -0.495 0.000 1.078 14 I HN 0.246 nan 8.210 nan 0.000 0.421 15 L N 0.077 121.185 121.223 -0.191 0.000 2.109 15 L HA -0.013 4.358 4.340 0.050 0.000 0.207 15 L C 0.930 177.774 176.870 -0.043 0.000 1.086 15 L CA 0.408 55.199 54.840 -0.083 0.000 0.760 15 L CB -0.256 41.754 42.059 -0.082 0.000 0.910 15 L HN 0.042 nan 8.230 nan 0.000 0.437 16 I N 0.838 121.366 120.570 -0.069 0.000 2.664 16 I HA -0.044 4.156 4.170 0.050 0.000 0.284 16 I C 1.221 177.334 176.117 -0.006 0.000 1.154 16 I CA 0.940 62.216 61.300 -0.040 0.000 1.402 16 I CB 0.129 38.095 38.000 -0.056 0.000 1.395 16 I HN 0.401 nan 8.210 nan 0.000 0.545 17 G N 2.866 111.683 108.800 0.029 0.000 2.179 17 G HA2 -0.223 3.767 3.960 0.050 0.000 0.220 17 G HA3 -0.223 3.767 3.960 0.050 0.000 0.220 17 G C 0.239 175.192 174.900 0.088 0.000 0.990 17 G CA 0.082 45.213 45.100 0.052 0.000 0.646 17 G HN 0.847 nan 8.290 nan 0.000 0.517 18 Q N -0.426 119.451 119.800 0.129 0.000 2.417 18 Q HA 0.844 5.214 4.340 0.050 0.000 0.241 18 Q C 0.106 176.257 176.000 0.251 0.000 1.008 18 Q CA 1.430 57.343 55.803 0.184 0.000 0.901 18 Q CB 0.247 29.128 28.738 0.239 0.000 1.259 18 Q HN 2.180 nan 8.270 nan 0.000 0.489 19 K N -0.337 120.148 120.400 0.142 0.000 2.501 19 K HA 0.817 5.167 4.320 0.050 0.000 0.252 19 K C -0.416 176.122 176.600 -0.103 0.000 0.934 19 K CA -0.071 56.258 56.287 0.070 0.000 0.797 19 K CB 1.044 33.575 32.500 0.053 0.000 1.270 19 K HN 1.949 nan 8.250 nan 0.000 0.431 35 E N 1.495 121.697 120.200 0.003 0.000 2.077 35 E HA -0.071 4.309 4.350 0.050 0.000 0.193 35 E C -0.545 176.059 176.600 0.007 0.000 0.989 35 E CA 1.346 57.774 56.400 0.047 0.000 0.800 35 E CB -0.440 29.274 29.700 0.024 0.000 0.746 35 E HN 0.328 nan 8.360 nan 0.000 0.452 36 P HA -0.161 nan 4.420 nan 0.000 0.219 36 P C 0.890 178.100 177.300 -0.150 0.000 1.145 36 P CA 1.157 64.151 63.100 -0.176 0.000 0.813 36 P CB -0.369 31.136 31.700 -0.326 0.000 0.771 37 F N 0.312 120.254 119.950 -0.014 0.000 2.234 37 F HA -0.168 4.365 4.527 0.010 0.000 0.299 37 F C 2.369 178.220 175.800 0.084 0.000 1.087 37 F CA 1.119 59.140 58.000 0.035 0.000 1.340 37 F CB -0.623 38.408 39.000 0.053 0.000 1.031 37 F HN 0.064 nan 8.300 nan 0.000 0.500 38 E N 0.252 120.613 120.200 0.268 0.000 2.268 38 E HA -0.139 4.241 4.350 0.050 0.000 0.195 38 E C 1.896 178.626 176.600 0.216 0.000 0.995 38 E CA 1.042 57.577 56.400 0.226 0.000 0.836 38 E CB -0.349 29.459 29.700 0.181 0.000 0.763 38 E HN 0.045 nan 8.360 nan 0.000 0.491 39 K N 0.427 120.929 120.400 0.169 0.000 2.283 39 K HA 0.059 4.409 4.320 0.050 0.000 0.202 39 K C 1.956 178.688 176.600 0.220 0.000 1.048 39 K CA 1.131 57.525 56.287 0.178 0.000 0.948 39 K CB -0.458 32.101 32.500 0.097 0.000 0.742 39 K HN 0.352 nan 8.250 nan 0.000 0.458 40 L N -0.170 121.176 121.223 0.206 0.000 2.341 40 L HA 0.022 4.392 4.340 0.050 0.000 0.214 40 L C 2.177 179.193 176.870 0.243 0.000 1.115 40 L CA 0.401 55.366 54.840 0.208 0.000 0.820 40 L CB -0.338 41.846 42.059 0.208 0.000 0.944 40 L HN 0.022 nan 8.230 nan 0.000 0.452 41 V N -0.882 119.188 119.914 0.259 0.000 2.379 41 V HA -0.295 3.855 4.120 0.050 0.000 0.245 41 V C 2.204 178.468 176.094 0.283 0.000 1.044 41 V CA 1.646 64.104 62.300 0.263 0.000 1.036 41 V CB -0.599 31.374 31.823 0.250 0.000 0.664 41 V HN 0.365 nan 8.190 nan 0.000 0.453 42 Y N 1.742 122.137 120.300 0.159 0.000 2.089 42 Y HA -0.301 4.278 4.550 0.047 0.000 0.282 42 Y C 2.951 178.911 175.900 0.100 0.000 1.139 42 Y CA 2.802 60.973 58.100 0.119 0.000 1.123 42 Y CB -0.305 38.215 38.460 0.101 0.000 0.980 42 Y HN 0.101 nan 8.280 nan 0.000 0.493 43 K N 0.337 120.814 120.400 0.129 0.000 2.034 43 K HA -0.309 4.041 4.320 0.050 0.000 0.214 43 K C 2.013 178.601 176.600 -0.021 0.000 1.051 43 K CA 1.996 58.301 56.287 0.029 0.000 0.931 43 K CB -1.576 31.001 32.500 0.129 0.000 0.715 43 K HN 0.586 nan 8.250 nan 0.000 0.446 44 F N 0.449 120.379 119.950 -0.034 0.000 2.102 44 F HA -0.048 4.510 4.527 0.051 0.000 0.298 44 F C 1.955 177.706 175.800 -0.082 0.000 1.105 44 F CA 1.635 59.614 58.000 -0.036 0.000 1.239 44 F CB -0.392 38.614 39.000 0.010 0.000 0.991 44 F HN 0.120 nan 8.300 nan 0.000 0.474 45 L N 0.571 121.778 121.223 -0.027 0.000 2.056 45 L HA -0.172 4.198 4.340 0.050 0.000 0.207 45 L C 2.371 179.049 176.870 -0.320 0.000 1.078 45 L CA 1.722 56.477 54.840 -0.142 0.000 0.749 45 L CB -1.388 40.665 42.059 -0.010 0.000 0.901 45 L HN 0.087 nan 8.230 nan 0.000 0.433 46 K N -0.034 120.106 120.400 -0.434 0.000 2.097 46 K HA -0.164 4.187 4.320 0.050 0.000 0.206 46 K C 2.001 178.394 176.600 -0.344 0.000 1.049 46 K CA 1.315 57.323 56.287 -0.466 0.000 0.933 46 K CB -0.025 32.096 32.500 -0.632 0.000 0.717 46 K HN 0.315 nan 8.250 nan 0.000 0.442 47 E N -0.591 119.408 120.200 -0.335 0.000 2.274 47 E HA -0.057 4.323 4.350 0.050 0.000 0.194 47 E C 1.189 177.577 176.600 -0.354 0.000 0.996 47 E CA 0.725 56.944 56.400 -0.301 0.000 0.840 47 E CB 0.168 29.710 29.700 -0.263 0.000 0.772 47 E HN 0.333 nan 8.360 nan 0.000 0.491 48 N N -0.625 117.798 118.700 -0.462 0.000 2.397 48 N HA 0.098 4.868 4.740 0.050 0.000 0.190 48 N C 0.341 175.687 175.510 -0.274 0.000 1.099 48 N CA 0.297 53.096 53.050 -0.418 0.000 0.876 48 N CB 0.933 39.026 38.487 -0.657 0.000 1.143 48 N HN 0.058 nan 8.380 nan 0.000 0.468 49 L N 1.222 122.286 121.223 -0.265 0.000 3.096 49 L HA 0.348 4.718 4.340 0.050 0.000 0.272 49 L C 1.746 178.461 176.870 -0.258 0.000 1.311 49 L CA -0.141 54.571 54.840 -0.214 0.000 0.943 49 L CB 0.583 42.543 42.059 -0.165 0.000 1.348 49 L HN 0.059 nan 8.230 nan 0.000 0.562 50 S N 0.428 115.975 115.700 -0.255 0.000 2.372 50 S HA -0.255 4.246 4.470 0.050 0.000 0.227 50 S C 1.602 176.012 174.600 -0.317 0.000 1.044 50 S CA 2.083 60.117 58.200 -0.276 0.000 1.050 50 S CB -0.151 62.922 63.200 -0.213 0.000 0.901 50 S HN 0.507 nan 8.310 nan 0.000 0.447 51 D N 0.379 120.628 120.400 -0.251 0.000 2.348 51 D HA 0.047 4.717 4.640 0.050 0.000 0.216 51 D C 1.356 177.500 176.300 -0.260 0.000 0.970 51 D CA 1.134 55.003 54.000 -0.219 0.000 0.889 51 D CB 0.123 40.846 40.800 -0.129 0.000 0.912 51 D HN 0.746 nan 8.370 nan 0.000 0.524 52 L N -2.925 118.097 121.223 -0.336 0.000 3.135 52 L HA 0.359 4.729 4.340 0.050 0.000 0.279 52 L C 0.022 176.701 176.870 -0.319 0.000 1.200 52 L CA -0.365 54.321 54.840 -0.255 0.000 1.016 52 L CB 0.672 42.520 42.059 -0.351 0.000 1.391 52 L HN -0.381 nan 8.230 nan 0.000 0.588 53 T N 1.257 115.465 114.554 -0.577 0.000 2.749 53 T HA 0.665 5.045 4.350 0.050 0.000 0.287 53 T C -0.861 173.479 174.700 -0.599 0.000 0.970 53 T CA 0.177 62.035 62.100 -0.404 0.000 0.980 53 T CB 0.745 69.406 68.868 -0.345 0.000 0.924 53 T HN 0.045 nan 8.240 nan 0.000 0.456 54 F N 1.163 121.176 119.950 0.105 0.000 2.588 54 F HA 0.505 5.064 4.527 0.054 0.000 0.310 54 F C 0.461 176.369 175.800 0.180 0.000 1.082 54 F CA -1.364 56.722 58.000 0.144 0.000 0.929 54 F CB 1.863 40.939 39.000 0.126 0.000 1.254 54 F HN 0.209 nan 8.300 nan 0.000 0.455 55 K N 0.659 121.210 120.400 0.251 0.000 2.107 55 K HA 0.165 4.516 4.320 0.050 0.000 0.251 55 K C 0.881 177.506 176.600 0.042 0.000 1.012 55 K CA -0.473 55.842 56.287 0.047 0.000 0.920 55 K CB 1.006 33.401 32.500 -0.175 0.000 1.033 55 K HN 0.731 nan 8.250 nan 0.000 0.478 56 Q N 0.924 120.771 119.800 0.079 0.000 2.084 56 Q HA -0.228 4.142 4.340 0.050 0.000 0.202 56 Q C 1.885 177.951 176.000 0.111 0.000 0.978 56 Q CA 1.891 57.749 55.803 0.092 0.000 0.844 56 Q CB -0.037 28.735 28.738 0.058 0.000 0.898 56 Q HN 0.739 nan 8.270 nan 0.000 0.426 57 Y N -0.564 119.803 120.300 0.112 0.000 2.293 57 Y HA -0.052 4.527 4.550 0.048 0.000 0.291 57 Y C 1.828 177.873 175.900 0.241 0.000 1.137 57 Y CA 1.288 59.490 58.100 0.170 0.000 1.202 57 Y CB -0.605 37.951 38.460 0.160 0.000 0.990 57 Y HN 0.128 nan 8.280 nan 0.000 0.537 58 E N -0.244 119.570 120.200 -0.644 0.000 2.047 58 E HA -0.260 4.120 4.350 0.050 0.000 0.191 58 E C 2.006 178.592 176.600 -0.023 0.000 0.987 58 E CA 1.272 57.463 56.400 -0.347 0.000 0.799 58 E CB -0.485 28.983 29.700 -0.387 0.000 0.752 58 E HN 0.633 nan 8.360 nan 0.000 0.449 59 Y N 0.758 120.982 120.300 -0.127 0.000 2.165 59 Y HA -0.243 4.337 4.550 0.050 0.000 0.286 59 Y C 1.894 177.580 175.900 -0.357 0.000 1.155 59 Y CA 1.214 59.092 58.100 -0.369 0.000 1.164 59 Y CB -0.166 38.049 38.460 -0.407 0.000 0.978 59 Y HN 0.092 nan 8.280 nan 0.000 0.513 60 L N 0.797 121.872 121.223 -0.247 0.000 2.017 60 L HA -0.236 4.135 4.340 0.050 0.000 0.208 60 L C 2.109 178.571 176.870 -0.680 0.000 1.073 60 L CA 1.584 56.122 54.840 -0.504 0.000 0.745 60 L CB -1.746 40.327 42.059 0.024 0.000 0.894 60 L HN 0.319 nan 8.230 nan 0.000 0.432 61 N N 0.246 118.857 118.700 -0.148 0.000 2.043 61 N HA -0.191 4.580 4.740 0.050 0.000 0.193 61 N C 1.478 176.931 175.510 -0.095 0.000 1.037 61 N CA 1.564 54.646 53.050 0.054 0.000 0.851 61 N CB -0.375 38.284 38.487 0.287 0.000 1.027 61 N HN 0.330 nan 8.380 nan 0.000 0.422 62 D N 0.585 120.874 120.400 -0.186 0.000 2.104 62 D HA -0.130 4.540 4.640 0.050 0.000 0.194 62 D C 2.049 178.136 176.300 -0.356 0.000 0.994 62 D CA 0.457 54.340 54.000 -0.195 0.000 0.830 62 D CB -0.528 40.172 40.800 -0.166 0.000 0.959 62 D HN 0.130 nan 8.370 nan 0.000 0.452 63 L N -0.210 120.594 121.223 -0.698 0.000 2.042 63 L HA -0.164 4.206 4.340 0.050 0.000 0.210 63 L C 1.873 178.491 176.870 -0.420 0.000 1.076 63 L CA 1.627 56.033 54.840 -0.724 0.000 0.749 63 L CB -0.428 40.939 42.059 -1.154 0.000 0.893 63 L HN -0.089 nan 8.230 nan 0.000 0.432 64 F N -1.034 118.571 119.950 -0.575 0.000 2.234 64 F HA -0.020 4.539 4.527 0.052 0.000 0.296 64 F C 2.383 177.977 175.800 -0.342 0.000 1.089 64 F CA 0.860 58.422 58.000 -0.729 0.000 1.343 64 F CB -1.072 36.899 39.000 -1.715 0.000 1.040 64 F HN 0.045 nan 8.300 nan 0.000 0.498 65 M N 0.086 119.745 119.600 0.099 0.000 2.080 65 M HA -0.254 4.256 4.480 0.050 0.000 0.260 65 M C 1.770 178.131 176.300 0.103 0.000 1.068 65 M CA 1.775 57.229 55.300 0.256 0.000 1.109 65 M CB -0.715 32.018 32.600 0.222 0.000 1.342 65 M HN -0.005 nan 8.290 nan 0.000 0.405 66 K N 0.212 120.619 120.400 0.011 0.000 2.555 66 K HA -0.003 4.347 4.320 0.050 0.000 0.193 66 K C 0.130 176.722 176.600 -0.013 0.000 1.032 66 K CA 0.423 56.702 56.287 -0.013 0.000 1.004 66 K CB -0.092 32.373 32.500 -0.058 0.000 0.804 66 K HN 0.326 nan 8.250 nan 0.000 0.496 67 N N 0.679 119.379 118.700 0.001 0.000 2.642 67 N HA 0.086 4.857 4.740 0.050 0.000 0.308 67 N C -2.325 173.197 175.510 0.020 0.000 1.914 67 N CA -0.860 52.190 53.050 -0.001 0.000 0.893 67 N CB 1.212 39.686 38.487 -0.022 0.000 1.322 67 N HN -0.010 nan 8.380 nan 0.000 0.490 68 P HA -0.129 nan 4.420 nan 0.000 0.218 68 P C 1.154 178.475 177.300 0.035 0.000 1.146 68 P CA 0.941 64.082 63.100 0.069 0.000 0.813 68 P CB 0.422 32.157 31.700 0.058 0.000 0.778 69 A N -0.443 122.384 122.820 0.012 0.000 2.067 69 A HA 0.007 4.357 4.320 0.050 0.000 0.217 69 A C 1.285 178.858 177.584 -0.019 0.000 1.156 69 A CA 0.520 52.556 52.037 -0.003 0.000 0.683 69 A CB -0.699 18.298 19.000 -0.005 0.000 0.808 69 A HN 0.045 nan 8.150 nan 0.000 0.455 70 I N 1.701 122.254 120.570 -0.030 0.000 2.278 70 I HA 0.287 4.488 4.170 0.050 0.000 0.296 70 I C -0.430 175.630 176.117 -0.095 0.000 1.121 70 I CA -0.131 61.131 61.300 -0.063 0.000 1.267 70 I CB -0.643 37.315 38.000 -0.070 0.000 1.447 70 I HN 0.127 nan 8.210 nan 0.000 0.509 71 I N 4.030 124.550 120.570 -0.084 0.000 2.603 71 I HA 0.744 4.945 4.170 0.050 0.000 0.300 71 I C 0.651 176.697 176.117 -0.118 0.000 1.017 71 I CA -0.503 60.750 61.300 -0.080 0.000 1.098 71 I CB 1.930 39.907 38.000 -0.038 0.000 1.279 71 I HN 0.697 nan 8.210 nan 0.000 0.437 72 G N 3.491 112.222 108.800 -0.116 0.000 2.733 72 G HA2 -0.195 3.795 3.960 0.050 0.000 0.686 72 G HA3 -0.195 3.795 3.960 0.050 0.000 0.686 72 G C 0.494 175.252 174.900 -0.237 0.000 1.373 72 G CA 0.103 45.116 45.100 -0.145 0.000 0.838 72 G HN 1.017 nan 8.290 nan 0.000 0.588 73 H N 0.300 119.233 119.070 -0.228 0.000 2.353 73 H HA -0.086 4.500 4.556 0.050 0.000 0.300 73 H C 2.013 177.024 175.328 -0.527 0.000 1.090 73 H CA 1.920 57.714 56.048 -0.423 0.000 1.327 73 H CB -0.177 29.286 29.762 -0.498 0.000 1.383 73 H HN 0.745 nan 8.280 nan 0.000 0.508 74 E N 1.646 121.354 120.200 -0.821 0.000 2.077 74 E HA -0.114 4.267 4.350 0.050 0.000 0.193 74 E C 2.530 179.039 176.600 -0.153 0.000 0.989 74 E CA 1.319 57.476 56.400 -0.404 0.000 0.800 74 E CB -0.181 29.283 29.700 -0.393 0.000 0.746 74 E HN 0.494 nan 8.360 nan 0.000 0.452 75 A N 1.004 123.713 122.820 -0.184 0.000 1.877 75 A HA -0.164 4.186 4.320 0.050 0.000 0.216 75 A C 2.231 179.796 177.584 -0.032 0.000 1.186 75 A CA 1.668 53.651 52.037 -0.090 0.000 0.620 75 A CB -0.493 18.440 19.000 -0.112 0.000 0.822 75 A HN 0.203 nan 8.150 nan 0.000 0.443 76 R N -2.035 118.418 120.500 -0.078 0.000 2.115 76 R HA -0.072 4.298 4.340 0.050 0.000 0.230 76 R C 1.860 178.372 176.300 0.352 0.000 1.111 76 R CA 1.173 57.252 56.100 -0.035 0.000 0.976 76 R CB -0.345 29.686 30.300 -0.448 0.000 0.870 76 R HN 0.595 nan 8.270 nan 0.000 0.445 77 Y N 1.138 121.538 120.300 0.168 0.000 2.333 77 Y HA -0.150 4.430 4.550 0.051 0.000 0.290 77 Y C 1.680 177.743 175.900 0.272 0.000 1.144 77 Y CA 0.924 59.196 58.100 0.285 0.000 1.228 77 Y CB -0.130 38.433 38.460 0.171 0.000 0.985 77 Y HN -0.027 nan 8.280 nan 0.000 0.542 78 K N -0.288 120.292 120.400 0.299 0.000 2.432 78 K HA -0.009 4.341 4.320 0.050 0.000 0.196 78 K C 1.744 178.427 176.600 0.138 0.000 1.038 78 K CA 0.342 56.738 56.287 0.181 0.000 0.986 78 K CB -0.129 32.431 32.500 0.101 0.000 0.782 78 K HN 0.294 nan 8.250 nan 0.000 0.485 79 L N -0.187 121.107 121.223 0.118 0.000 2.376 79 L HA -0.072 4.298 4.340 0.050 0.000 0.219 79 L C 1.493 178.284 176.870 -0.132 0.000 1.133 79 L CA 0.862 55.682 54.840 -0.034 0.000 0.816 79 L CB -0.240 41.763 42.059 -0.095 0.000 0.933 79 L HN 0.118 nan 8.230 nan 0.000 0.449 80 F N -0.128 119.855 119.950 0.056 0.000 2.367 80 F HA -0.023 4.534 4.527 0.050 0.000 0.298 80 F C 1.304 177.097 175.800 -0.011 0.000 1.094 80 F CA 0.328 58.327 58.000 -0.000 0.000 1.409 80 F CB -0.611 38.349 39.000 -0.067 0.000 1.064 80 F HN 0.127 nan 8.300 nan 0.000 0.528 81 N N 0.416 119.216 118.700 0.166 0.000 2.693 81 N HA -0.240 4.530 4.740 0.050 0.000 0.250 81 N C -0.488 175.066 175.510 0.074 0.000 1.033 81 N CA 0.539 53.649 53.050 0.100 0.000 0.747 81 N CB -0.784 37.749 38.487 0.077 0.000 0.964 81 N HN 0.141 nan 8.380 nan 0.000 0.540 82 S N -1.513 114.225 115.700 0.064 0.000 2.599 82 S HA 0.385 4.885 4.470 0.050 0.000 0.269 82 S C -2.290 172.272 174.600 -0.063 0.000 1.135 82 S CA -1.297 56.896 58.200 -0.012 0.000 1.027 82 S CB 1.527 64.696 63.200 -0.052 0.000 1.129 82 S HN -0.194 nan 8.310 nan 0.000 0.458 83 P HA -0.045 nan 4.420 nan 0.000 0.218 83 P C 1.281 178.504 177.300 -0.128 0.000 1.148 83 P CA 1.266 64.309 63.100 -0.095 0.000 0.822 83 P CB 0.069 31.725 31.700 -0.074 0.000 0.784 84 T N -0.806 113.667 114.554 -0.136 0.000 2.857 84 T HA -0.058 4.322 4.350 0.050 0.000 0.266 84 T C 1.614 176.147 174.700 -0.278 0.000 1.048 84 T CA 0.783 62.791 62.100 -0.153 0.000 1.139 84 T CB -0.689 68.114 68.868 -0.107 0.000 0.874 84 T HN -0.016 nan 8.240 nan 0.000 0.455 85 L N 0.775 121.784 121.223 -0.355 0.000 2.179 85 L HA 0.222 4.592 4.340 0.050 0.000 0.208 85 L C 2.072 178.564 176.870 -0.631 0.000 1.096 85 L CA 0.896 55.434 54.840 -0.504 0.000 0.779 85 L CB -0.715 41.060 42.059 -0.473 0.000 0.922 85 L HN 0.156 nan 8.230 nan 0.000 0.443 86 L N -1.275 119.580 121.223 -0.613 0.000 2.042 86 L HA -0.251 4.120 4.340 0.050 0.000 0.210 86 L C 2.299 178.781 176.870 -0.648 0.000 1.076 86 L CA 1.920 56.225 54.840 -0.891 0.000 0.749 86 L CB -0.873 40.863 42.059 -0.537 0.000 0.893 86 L HN 0.318 nan 8.230 nan 0.000 0.432 87 F N -0.903 118.739 119.950 -0.513 0.000 2.186 87 F HA -0.114 4.443 4.527 0.051 0.000 0.299 87 F C 1.945 177.511 175.800 -0.389 0.000 1.090 87 F CA 1.532 59.292 58.000 -0.399 0.000 1.307 87 F CB -0.098 38.720 39.000 -0.304 0.000 1.019 87 F HN 0.055 nan 8.300 nan 0.000 0.489 88 L N -0.634 120.274 121.223 -0.524 0.000 2.249 88 L HA -0.041 4.329 4.340 0.050 0.000 0.207 88 L C 1.879 178.441 176.870 -0.513 0.000 1.090 88 L CA 0.734 55.229 54.840 -0.574 0.000 0.802 88 L CB -0.218 41.550 42.059 -0.485 0.000 0.947 88 L HN 0.182 nan 8.230 nan 0.000 0.453 89 L N -2.177 118.731 121.223 -0.525 0.000 2.575 89 L HA 0.150 4.521 4.340 0.050 0.000 0.228 89 L C 1.263 177.923 176.870 -0.350 0.000 1.075 89 L CA -0.135 54.476 54.840 -0.382 0.000 0.867 89 L CB 0.355 42.248 42.059 -0.277 0.000 1.097 89 L HN 0.026 nan 8.230 nan 0.000 0.485 90 S N 0.111 115.471 115.700 -0.567 0.000 2.601 90 S HA 0.403 4.904 4.470 0.050 0.000 0.271 90 S C 0.244 174.697 174.600 -0.244 0.000 1.305 90 S CA -0.451 57.505 58.200 -0.408 0.000 1.022 90 S CB 1.057 63.832 63.200 -0.708 0.000 0.940 90 S HN 0.108 nan 8.310 nan 0.000 0.525 91 R N 0.811 121.266 120.500 -0.075 0.000 2.549 91 R HA 0.572 4.943 4.340 0.050 0.000 0.259 91 R C 0.964 177.315 176.300 0.086 0.000 1.095 91 R CA 0.071 56.118 56.100 -0.088 0.000 1.148 91 R CB 0.346 30.474 30.300 -0.286 0.000 1.181 91 R HN 0.794 nan 8.270 nan 0.000 0.571 92 G N 0.406 109.242 108.800 0.060 0.000 2.716 92 G HA2 -0.038 3.953 3.960 0.050 0.000 0.251 92 G HA3 -0.038 3.953 3.960 0.050 0.000 0.251 92 G C 0.127 175.135 174.900 0.179 0.000 1.224 92 G CA -0.244 44.925 45.100 0.115 0.000 0.891 92 G HN 0.562 nan 8.290 nan 0.000 0.561 93 K N 0.229 120.669 120.400 0.068 0.000 2.009 93 K HA -0.160 4.190 4.320 0.050 0.000 0.210 93 K C 2.925 179.437 176.600 -0.146 0.000 1.049 93 K CA 1.650 57.816 56.287 -0.202 0.000 0.929 93 K CB -0.229 31.994 32.500 -0.462 0.000 0.714 93 K HN 0.459 nan 8.250 nan 0.000 0.440 94 A N 1.256 124.039 122.820 -0.061 0.000 1.855 94 A HA -0.098 4.253 4.320 0.050 0.000 0.215 94 A C 2.363 180.016 177.584 0.116 0.000 1.191 94 A CA 1.833 53.874 52.037 0.006 0.000 0.613 94 A CB -0.822 18.183 19.000 0.009 0.000 0.829 94 A HN 0.357 nan 8.150 nan 0.000 0.442 95 A N -0.899 122.024 122.820 0.172 0.000 1.940 95 A HA -0.112 4.238 4.320 0.050 0.000 0.219 95 A C 2.195 180.108 177.584 0.549 0.000 1.176 95 A CA 2.309 54.550 52.037 0.340 0.000 0.631 95 A CB -1.202 17.956 19.000 0.263 0.000 0.814 95 A HN 0.452 nan 8.150 nan 0.000 0.446 96 T N -0.969 113.845 114.554 0.434 0.000 3.055 96 T HA -0.005 4.376 4.350 0.050 0.000 0.265 96 T C 1.720 176.533 174.700 0.189 0.000 1.111 96 T CA 1.405 63.755 62.100 0.417 0.000 1.118 96 T CB 0.021 69.136 68.868 0.413 0.000 0.909 96 T HN 0.632 nan 8.240 nan 0.000 0.501 97 E N 1.885 122.186 120.200 0.168 0.000 2.102 97 E HA 0.030 4.410 4.350 0.050 0.000 0.190 97 E C 1.820 178.492 176.600 0.119 0.000 0.971 97 E CA 0.717 57.190 56.400 0.122 0.000 0.821 97 E CB -0.101 29.673 29.700 0.123 0.000 0.777 97 E HN 0.222 nan 8.360 nan 0.000 0.460 98 N N -0.057 118.732 118.700 0.148 0.000 2.461 98 N HA -0.051 4.719 4.740 0.050 0.000 0.188 98 N C -0.438 175.124 175.510 0.087 0.000 1.134 98 N CA 0.059 53.171 53.050 0.104 0.000 0.878 98 N CB -0.229 38.318 38.487 0.100 0.000 0.972 98 N HN 0.195 nan 8.380 nan 0.000 0.456 99 W N 2.867 124.134 121.300 -0.055 0.000 2.223 99 W HA 0.115 4.805 4.660 0.049 0.000 0.334 99 W C 0.677 177.105 176.519 -0.152 0.000 1.334 99 W CA 0.313 57.541 57.345 -0.195 0.000 1.246 99 W CB 0.509 29.759 29.460 -0.349 0.000 1.184 99 W HN -0.050 nan 8.180 nan 0.000 0.563 100 S N 3.875 118.906 115.700 -1.117 0.000 2.672 100 S HA 0.274 4.774 4.470 0.050 0.000 0.271 100 S C -0.125 173.624 174.600 -1.418 0.000 1.171 100 S CA -0.568 56.979 58.200 -1.088 0.000 0.817 100 S CB 0.910 63.847 63.200 -0.439 0.000 1.150 100 S HN 0.596 nan 8.310 nan 0.000 0.478 101 I N 1.557 121.637 120.570 -0.818 0.000 2.493 101 I HA 0.127 4.327 4.170 0.050 0.000 0.254 101 I C 2.563 178.471 176.117 -0.349 0.000 1.160 101 I CA 2.446 63.449 61.300 -0.495 0.000 1.445 101 I CB -0.657 37.214 38.000 -0.214 0.000 1.086 101 I HN 0.937 nan 8.210 nan 0.000 0.433 102 E N -0.498 119.510 120.200 -0.320 0.000 2.318 102 E HA 0.018 4.398 4.350 0.050 0.000 0.193 102 E C 1.200 177.662 176.600 -0.229 0.000 0.998 102 E CA 0.697 56.969 56.400 -0.214 0.000 0.859 102 E CB -0.560 29.048 29.700 -0.153 0.000 0.812 102 E HN 0.463 nan 8.360 nan 0.000 0.492 103 N N 0.376 118.865 118.700 -0.352 0.000 2.914 103 N HA 0.228 4.998 4.740 0.050 0.000 0.304 103 N C -0.770 174.490 175.510 -0.417 0.000 1.727 103 N CA -0.324 52.548 53.050 -0.296 0.000 0.986 103 N CB -0.448 37.906 38.487 -0.221 0.000 1.297 103 N HN 0.261 nan 8.380 nan 0.000 0.490 104 L N 0.772 121.805 121.223 -0.317 0.000 2.464 104 L HA 0.324 4.694 4.340 0.050 0.000 0.264 104 L C 0.723 177.667 176.870 0.124 0.000 1.199 104 L CA -0.444 54.274 54.840 -0.203 0.000 0.818 104 L CB 0.475 42.533 42.059 -0.001 0.000 1.102 104 L HN 0.173 nan 8.230 nan 0.000 0.473 105 F N 0.642 120.824 119.950 0.386 0.000 2.450 105 F HA 0.153 4.709 4.527 0.050 0.000 0.339 105 F C 0.710 176.645 175.800 0.225 0.000 1.146 105 F CA -0.291 57.912 58.000 0.340 0.000 1.267 105 F CB 0.638 39.900 39.000 0.437 0.000 1.178 105 F HN 0.490 nan 8.300 nan 0.000 0.585 106 E N 0.539 120.858 120.200 0.198 0.000 2.369 106 E HA 0.143 4.524 4.350 0.050 0.000 0.270 106 E C -1.236 175.015 176.600 -0.581 0.000 0.909 106 E CA -1.083 55.112 56.400 -0.342 0.000 0.775 106 E CB 2.062 31.658 29.700 -0.173 0.000 1.270 106 E HN 0.517 nan 8.360 nan 0.000 0.445 107 E N 1.947 121.478 120.200 -1.115 0.000 2.558 107 E HA -0.080 4.300 4.350 0.050 0.000 0.255 107 E C -0.980 175.491 176.600 -0.215 0.000 0.968 107 E CA 0.816 56.885 56.400 -0.551 0.000 0.939 107 E CB 0.422 29.897 29.700 -0.375 0.000 0.921 107 E HN 0.182 nan 8.360 nan 0.000 0.477 108 K N 3.171 123.515 120.400 -0.094 0.000 2.427 108 K HA 0.061 4.411 4.320 0.050 0.000 0.252 108 K C 0.681 177.256 176.600 -0.042 0.000 0.931 108 K CA -0.524 55.722 56.287 -0.068 0.000 0.793 108 K CB 1.658 34.116 32.500 -0.071 0.000 1.211 108 K HN 0.535 nan 8.250 nan 0.000 0.426 109 Q N 1.242 121.020 119.800 -0.037 0.000 2.124 109 Q HA -0.184 4.186 4.340 0.050 0.000 0.202 109 Q C 0.982 176.961 176.000 -0.034 0.000 0.977 109 Q CA 1.493 57.280 55.803 -0.026 0.000 0.850 109 Q CB -0.146 28.580 28.738 -0.021 0.000 0.901 109 Q HN 0.461 nan 8.270 nan 0.000 0.429 110 N N 1.219 119.891 118.700 -0.046 0.000 2.348 110 N HA -0.080 4.690 4.740 0.050 0.000 0.185 110 N C -0.391 175.069 175.510 -0.084 0.000 1.019 110 N CA 0.822 53.835 53.050 -0.061 0.000 0.880 110 N CB -0.199 38.250 38.487 -0.064 0.000 0.965 110 N HN 0.396 nan 8.380 nan 0.000 0.437 111 D N 0.029 120.383 120.400 -0.077 0.000 2.449 111 D HA -0.026 4.644 4.640 0.050 0.000 0.236 111 D C 1.301 177.546 176.300 -0.092 0.000 1.149 111 D CA 0.389 54.336 54.000 -0.089 0.000 0.878 111 D CB 0.943 41.717 40.800 -0.043 0.000 1.198 111 D HN 0.047 nan 8.370 nan 0.000 0.446 112 T N 0.855 115.329 114.554 -0.132 0.000 2.643 112 T HA -0.038 4.343 4.350 0.050 0.000 0.264 112 T C 0.796 175.443 174.700 -0.089 0.000 1.045 112 T CA 1.295 63.312 62.100 -0.139 0.000 1.155 112 T CB 0.085 68.826 68.868 -0.212 0.000 0.863 112 T HN 0.551 nan 8.240 nan 0.000 0.420 113 A N 0.936 123.712 122.820 -0.073 0.000 2.324 113 A HA 0.498 4.848 4.320 0.050 0.000 0.330 113 A C 0.536 178.127 177.584 0.010 0.000 1.165 113 A CA -0.700 51.314 52.037 -0.038 0.000 0.813 113 A CB 0.805 19.776 19.000 -0.048 0.000 1.197 113 A HN 0.102 nan 8.150 nan 0.000 0.484 114 D N 0.545 120.966 120.400 0.035 0.000 2.117 114 D HA 0.050 4.720 4.640 0.050 0.000 0.198 114 D C 0.167 176.523 176.300 0.092 0.000 0.982 114 D CA 1.826 55.866 54.000 0.066 0.000 0.828 114 D CB 0.077 40.932 40.800 0.091 0.000 0.967 114 D HN 0.530 nan 8.370 nan 0.000 0.464 115 I N 0.326 120.962 120.570 0.111 0.000 2.722 115 I HA 0.217 4.417 4.170 0.050 0.000 0.295 115 I C -1.015 175.188 176.117 0.142 0.000 1.161 115 I CA -0.577 60.826 61.300 0.173 0.000 1.032 115 I CB 3.038 41.178 38.000 0.235 0.000 1.244 115 I HN -0.268 nan 8.210 nan 0.000 0.421 116 L N 6.185 127.518 121.223 0.184 0.000 2.322 116 L HA 0.560 4.930 4.340 0.050 0.000 0.281 116 L C -1.365 175.653 176.870 0.247 0.000 1.014 116 L CA -0.852 54.084 54.840 0.159 0.000 0.815 116 L CB 1.851 43.948 42.059 0.064 0.000 1.247 116 L HN 0.372 nan 8.230 nan 0.000 0.421 117 L N 4.573 125.922 121.223 0.209 0.000 2.343 117 L HA 0.585 4.956 4.340 0.050 0.000 0.278 117 L C -0.475 176.477 176.870 0.136 0.000 0.996 117 L CA -0.254 54.696 54.840 0.184 0.000 0.831 117 L CB 1.893 44.115 42.059 0.272 0.000 1.232 117 L HN 0.261 nan 8.230 nan 0.000 0.413 118 V N 4.152 124.049 119.914 -0.029 0.000 2.709 118 V HA 0.899 5.049 4.120 0.050 0.000 0.308 118 V C -1.256 174.675 176.094 -0.271 0.000 1.062 118 V CA -0.396 61.772 62.300 -0.221 0.000 0.901 118 V CB 2.079 33.571 31.823 -0.551 0.000 1.003 118 V HN 0.795 nan 8.190 nan 0.000 0.425 119 K N 3.983 124.263 120.400 -0.200 0.000 2.580 119 K HA 0.548 4.898 4.320 0.050 0.000 0.258 119 K C -0.312 176.352 176.600 0.105 0.000 0.936 119 K CA 0.814 57.023 56.287 -0.131 0.000 0.852 119 K CB 1.375 33.636 32.500 -0.398 0.000 1.329 119 K HN 1.740 nan 8.250 nan 0.000 0.430 120 D N 3.405 123.843 120.400 0.065 0.000 2.723 120 D HA -0.166 4.504 4.640 0.050 0.000 0.236 120 D C 0.279 176.665 176.300 0.144 0.000 1.138 120 D CA 1.472 55.534 54.000 0.104 0.000 0.676 120 D CB -1.685 39.188 40.800 0.122 0.000 1.069 120 D HN 0.750 nan 8.370 nan 0.000 0.430 121 Q N -4.075 115.781 119.800 0.093 0.000 2.424 121 Q HA -0.182 4.188 4.340 0.050 0.000 0.234 121 Q C 0.107 176.238 176.000 0.218 0.000 0.748 121 Q CA 1.510 57.396 55.803 0.139 0.000 1.286 121 Q CB -2.441 26.407 28.738 0.184 0.000 1.494 121 Q HN 1.322 nan 8.270 nan 0.000 0.683 122 F N 0.445 120.409 119.950 0.023 0.000 2.480 122 F HA 0.551 5.108 4.527 0.049 0.000 0.329 122 F C -0.580 175.231 175.800 0.019 0.000 1.091 122 F CA -0.964 57.119 58.000 0.138 0.000 0.972 122 F CB 0.957 40.049 39.000 0.152 0.000 1.150 122 F HN -0.094 nan 8.300 nan 0.000 0.467 123 Y N 3.445 123.419 120.300 -0.543 0.000 2.328 123 Y HA 0.316 4.896 4.550 0.050 0.000 0.336 123 Y C -0.379 175.307 175.900 -0.356 0.000 0.960 123 Y CA -0.895 57.040 58.100 -0.275 0.000 1.134 123 Y CB 1.543 39.865 38.460 -0.230 0.000 1.166 123 Y HN 0.529 nan 8.280 nan 0.000 0.464 124 E N 4.092 124.372 120.200 0.133 0.000 2.121 124 E HA 0.363 4.743 4.350 0.050 0.000 0.255 124 E C -1.521 175.143 176.600 0.106 0.000 0.906 124 E CA -0.781 55.709 56.400 0.149 0.000 0.745 124 E CB 0.498 30.403 29.700 0.341 0.000 1.155 124 E HN 0.551 nan 8.360 nan 0.000 0.424 125 L N 4.840 126.077 121.223 0.024 0.000 2.418 125 L HA 0.214 4.584 4.340 0.050 0.000 0.274 125 L C -0.400 176.418 176.870 -0.087 0.000 1.135 125 L CA 0.259 55.077 54.840 -0.037 0.000 0.870 125 L CB 0.499 42.503 42.059 -0.091 0.000 1.154 125 L HN 0.526 nan 8.230 nan 0.000 0.462 126 L N 3.496 124.701 121.223 -0.030 0.000 2.381 126 L HA 0.605 4.976 4.340 0.050 0.000 0.274 126 L C -1.039 175.829 176.870 -0.004 0.000 0.988 126 L CA -0.173 54.646 54.840 -0.036 0.000 0.824 126 L CB 1.624 43.738 42.059 0.093 0.000 1.263 126 L HN 0.440 nan 8.230 nan 0.000 0.410 127 D N 3.075 123.456 120.400 -0.031 0.000 2.185 127 D HA 0.538 5.209 4.640 0.050 0.000 0.247 127 D C -0.870 175.529 176.300 0.164 0.000 1.027 127 D CA -0.018 54.038 54.000 0.092 0.000 0.861 127 D CB 2.446 43.342 40.800 0.161 0.000 1.202 127 D HN 0.254 nan 8.370 nan 0.000 0.453 128 V N 2.358 122.371 119.914 0.165 0.000 2.427 128 V HA 0.410 4.560 4.120 0.050 0.000 0.286 128 V C 0.024 176.221 176.094 0.171 0.000 1.034 128 V CA -0.634 61.777 62.300 0.185 0.000 0.893 128 V CB 1.464 33.401 31.823 0.191 0.000 0.982 128 V HN 0.311 nan 8.190 nan 0.000 0.452 129 K N 2.724 123.229 120.400 0.175 0.000 2.323 129 K HA 0.638 4.988 4.320 0.050 0.000 0.259 129 K C -0.116 176.595 176.600 0.186 0.000 0.947 129 K CA -0.322 56.057 56.287 0.154 0.000 0.819 129 K CB 1.848 34.416 32.500 0.113 0.000 1.109 129 K HN 0.919 nan 8.250 nan 0.000 0.429 130 T N 0.708 115.403 114.554 0.235 0.000 2.855 130 T HA 0.799 5.180 4.350 0.050 0.000 0.281 130 T C -0.483 174.439 174.700 0.370 0.000 1.007 130 T CA -1.038 61.274 62.100 0.354 0.000 1.009 130 T CB 1.203 70.369 68.868 0.496 0.000 0.983 130 T HN 0.690 nan 8.240 nan 0.000 0.455 131 R N 1.459 122.094 120.500 0.225 0.000 2.663 131 R HA 0.453 4.824 4.340 0.050 0.000 0.267 131 R C -0.085 175.607 176.300 -1.014 0.000 1.038 131 R CA -0.920 55.104 56.100 -0.126 0.000 0.886 131 R CB 0.943 31.213 30.300 -0.050 0.000 1.249 131 R HN 0.609 nan 8.270 nan 0.000 0.463 132 N N 0.748 118.775 118.700 -1.122 0.000 2.119 132 N HA 0.254 5.024 4.740 0.050 0.000 0.190 132 N C 0.405 175.533 175.510 -0.636 0.000 1.068 132 N CA 2.327 54.592 53.050 -1.309 0.000 0.872 132 N CB 0.201 38.132 38.487 -0.926 0.000 1.053 132 N HN 0.530 nan 8.380 nan 0.000 0.447 138 Q N 1.006 120.906 119.800 0.166 0.000 2.288 138 Q HA 0.735 5.106 4.340 0.050 0.000 0.258 138 Q C 0.154 176.168 176.000 0.023 0.000 0.957 138 Q CA -0.115 55.766 55.803 0.129 0.000 0.919 138 Q CB 1.229 30.001 28.738 0.058 0.000 1.185 138 Q HN 0.943 nan 8.270 nan 0.000 0.408 139 A N 5.261 127.952 122.820 -0.214 0.000 2.561 139 A HA 0.202 4.552 4.320 0.050 0.000 0.251 139 A C -1.802 175.593 177.584 -0.315 0.000 1.062 139 A CA -0.863 50.787 52.037 -0.646 0.000 0.761 139 A CB -0.535 18.186 19.000 -0.466 0.000 0.986 139 A HN 0.687 nan 8.150 nan 0.000 0.510 140 P HA 0.321 nan 4.420 nan 0.000 0.274 140 P C -0.066 177.094 177.300 -0.234 0.000 1.246 140 P CA -0.131 62.858 63.100 -0.186 0.000 0.795 140 P CB 0.717 32.331 31.700 -0.144 0.000 1.006 141 A N 1.676 124.399 122.820 -0.162 0.000 2.462 141 A HA 0.240 4.591 4.320 0.050 0.000 0.243 141 A C 1.162 178.596 177.584 -0.251 0.000 1.076 141 A CA -0.052 51.880 52.037 -0.174 0.000 0.773 141 A CB -0.522 18.420 19.000 -0.096 0.000 1.010 141 A HN 0.428 nan 8.150 nan 0.000 0.493 142 I N 1.121 121.499 120.570 -0.320 0.000 3.523 142 I HA 0.404 4.604 4.170 0.050 0.000 0.244 142 I C 0.692 176.724 176.117 -0.141 0.000 1.110 142 I CA 0.861 61.944 61.300 -0.363 0.000 1.517 142 I CB -0.656 36.863 38.000 -0.802 0.000 1.505 142 I HN 0.659 nan 8.210 nan 0.000 0.460 143 I N -0.357 120.143 120.570 -0.116 0.000 2.827 143 I HA 0.194 4.394 4.170 0.050 0.000 0.298 143 I C 0.019 176.108 176.117 -0.048 0.000 1.235 143 I CA -0.475 60.791 61.300 -0.055 0.000 1.021 143 I CB 2.217 40.205 38.000 -0.020 0.000 1.259 143 I HN 0.070 nan 8.210 nan 0.000 0.427 144 S N 4.782 120.467 115.700 -0.024 0.000 2.626 144 S HA 0.075 4.576 4.470 0.050 0.000 0.303 144 S C 1.283 175.904 174.600 0.034 0.000 1.256 144 S CA 0.558 58.766 58.200 0.014 0.000 1.069 144 S CB 1.078 64.318 63.200 0.067 0.000 0.807 144 S HN 0.786 nan 8.310 nan 0.000 0.500 145 A N 5.311 128.157 122.820 0.043 0.000 1.940 145 A HA -0.079 4.271 4.320 0.050 0.000 0.219 145 A C 1.820 179.442 177.584 0.063 0.000 1.176 145 A CA 1.763 53.893 52.037 0.156 0.000 0.631 145 A CB -0.961 18.105 19.000 0.110 0.000 0.814 145 A HN 1.081 nan 8.150 nan 0.000 0.446 146 Y N 0.389 120.668 120.300 -0.034 0.000 2.243 146 Y HA -0.064 4.516 4.550 0.050 0.000 0.293 146 Y C 2.245 178.070 175.900 -0.125 0.000 1.124 146 Y CA 1.858 59.841 58.100 -0.195 0.000 1.159 146 Y CB -0.426 38.143 38.460 0.182 0.000 1.008 146 Y HN 0.316 nan 8.280 nan 0.000 0.527 147 K N 0.203 120.551 120.400 -0.087 0.000 2.103 147 K HA -0.186 4.164 4.320 0.050 0.000 0.207 147 K C 2.235 178.832 176.600 -0.004 0.000 1.048 147 K CA 1.555 57.818 56.287 -0.041 0.000 0.930 147 K CB -0.447 32.062 32.500 0.014 0.000 0.716 147 K HN 0.455 nan 8.250 nan 0.000 0.444 148 L N 0.313 121.516 121.223 -0.033 0.000 2.046 148 L HA -0.165 4.205 4.340 0.050 0.000 0.208 148 L C 2.418 179.294 176.870 0.011 0.000 1.077 148 L CA 1.399 56.223 54.840 -0.027 0.000 0.747 148 L CB -0.467 41.487 42.059 -0.175 0.000 0.896 148 L HN 0.333 nan 8.230 nan 0.000 0.432 149 A N -0.547 122.232 122.820 -0.068 0.000 1.883 149 A HA -0.285 4.065 4.320 0.050 0.000 0.217 149 A C 2.060 179.562 177.584 -0.136 0.000 1.186 149 A CA 1.756 53.733 52.037 -0.101 0.000 0.624 149 A CB -0.531 18.051 19.000 -0.695 0.000 0.822 149 A HN 0.565 nan 8.150 nan 0.000 0.444 150 Q N -0.822 118.789 119.800 -0.316 0.000 2.061 150 Q HA -0.147 4.223 4.340 0.050 0.000 0.204 150 Q C 2.229 177.983 176.000 -0.410 0.000 0.984 150 Q CA 2.014 57.539 55.803 -0.463 0.000 0.846 150 Q CB -0.572 27.686 28.738 -0.801 0.000 0.902 150 Q HN 0.702 nan 8.270 nan 0.000 0.421 151 T N 0.597 115.033 114.554 -0.197 0.000 2.635 151 T HA -0.229 4.152 4.350 0.050 0.000 0.267 151 T C 2.112 176.856 174.700 0.072 0.000 1.040 151 T CA 1.442 63.543 62.100 0.001 0.000 1.156 151 T CB -0.618 68.368 68.868 0.195 0.000 0.863 151 T HN 0.393 nan 8.240 nan 0.000 0.430 152 C N 1.617 120.997 119.300 0.132 0.000 2.413 152 C HA 0.034 4.525 4.460 0.050 0.000 0.276 152 C C 3.270 178.324 174.990 0.107 0.000 1.236 152 C CA 0.336 59.467 59.018 0.188 0.000 1.735 152 C CB -1.550 26.363 27.740 0.289 0.000 2.031 152 C HN 0.680 nan 8.230 nan 0.000 0.474 153 A N 0.832 123.667 122.820 0.025 0.000 1.883 153 A HA -0.234 4.116 4.320 0.050 0.000 0.217 153 A C 2.157 179.721 177.584 -0.034 0.000 1.186 153 A CA 1.913 53.947 52.037 -0.005 0.000 0.624 153 A CB -0.507 18.459 19.000 -0.058 0.000 0.822 153 A HN 0.716 nan 8.150 nan 0.000 0.444 154 K N -0.994 119.346 120.400 -0.100 0.000 2.057 154 K HA -0.090 4.260 4.320 0.050 0.000 0.207 154 K C 2.165 178.717 176.600 -0.080 0.000 1.049 154 K CA 1.539 57.757 56.287 -0.114 0.000 0.931 154 K CB -0.342 32.047 32.500 -0.185 0.000 0.714 154 K HN 0.494 nan 8.250 nan 0.000 0.440 155 M N 0.727 120.312 119.600 -0.026 0.000 2.110 155 M HA -0.253 4.258 4.480 0.050 0.000 0.257 155 M C 2.294 178.462 176.300 -0.221 0.000 1.071 155 M CA 1.868 57.124 55.300 -0.073 0.000 1.096 155 M CB -0.514 32.139 32.600 0.088 0.000 1.300 155 M HN 0.133 nan 8.290 nan 0.000 0.411 156 I N -0.130 120.465 120.570 0.042 0.000 2.179 156 I HA -0.308 3.893 4.170 0.050 0.000 0.242 156 I C 1.818 177.953 176.117 0.030 0.000 1.088 156 I CA 1.233 62.639 61.300 0.177 0.000 1.357 156 I CB -0.635 37.506 38.000 0.235 0.000 1.051 156 I HN 0.266 nan 8.210 nan 0.000 0.409 157 D N 0.793 121.186 120.400 -0.012 0.000 2.178 157 D HA -0.135 4.535 4.640 0.050 0.000 0.201 157 D C 1.445 177.707 176.300 -0.063 0.000 0.980 157 D CA 1.144 55.129 54.000 -0.025 0.000 0.842 157 D CB -0.306 40.473 40.800 -0.034 0.000 0.948 157 D HN 0.359 nan 8.370 nan 0.000 0.472 158 N N 0.347 118.971 118.700 -0.127 0.000 2.203 158 N HA 0.034 4.804 4.740 0.050 0.000 0.207 158 N C -0.366 175.004 175.510 -0.234 0.000 1.130 158 N CA -0.016 52.952 53.050 -0.138 0.000 0.861 158 N CB 0.696 39.116 38.487 -0.111 0.000 1.005 158 N HN 0.139 nan 8.380 nan 0.000 0.507 159 K N 1.316 121.480 120.400 -0.393 0.000 3.311 159 K HA -0.188 4.162 4.320 0.050 0.000 0.270 159 K C -0.671 175.419 176.600 -0.850 0.000 0.927 159 K CA 0.587 56.415 56.287 -0.766 0.000 0.706 159 K CB -1.321 31.067 32.500 -0.187 0.000 1.418 159 K HN 0.393 nan 8.250 nan 0.000 0.459 160 E N 0.403 120.090 120.200 -0.854 0.000 2.341 160 E HA 0.052 4.432 4.350 0.050 0.000 0.279 160 E C -0.002 176.415 176.600 -0.304 0.000 1.395 160 E CA -0.270 55.898 56.400 -0.386 0.000 1.648 160 E CB 0.062 29.675 29.700 -0.145 0.000 1.524 160 E HN 0.268 nan 8.360 nan 0.000 0.462 161 F N 0.032 119.981 119.950 -0.001 0.000 2.789 161 F HA 0.111 4.668 4.527 0.050 0.000 0.300 161 F C 0.511 176.278 175.800 -0.055 0.000 1.132 161 F CA 0.042 57.998 58.000 -0.073 0.000 1.404 161 F CB 0.379 39.351 39.000 -0.046 0.000 1.114 161 F HN 0.029 nan 8.300 nan 0.000 0.584 162 D N -0.340 120.156 120.400 0.161 0.000 2.945 162 D HA 0.256 4.927 4.640 0.050 0.000 0.366 162 D C 1.144 177.635 176.300 0.318 0.000 1.352 162 D CA 0.199 54.329 54.000 0.216 0.000 0.810 162 D CB 0.392 41.297 40.800 0.175 0.000 1.170 162 D HN 0.126 nan 8.370 nan 0.000 0.461 163 L N -0.084 121.285 121.223 0.244 0.000 2.663 163 L HA 0.385 4.756 4.340 0.050 0.000 0.218 163 L C -0.495 176.351 176.870 -0.040 0.000 1.043 163 L CA 0.124 55.117 54.840 0.254 0.000 0.876 163 L CB 0.612 42.841 42.059 0.282 0.000 1.263 163 L HN 0.115 nan 8.230 nan 0.000 0.486 164 F N -2.276 117.498 119.950 -0.293 0.000 2.662 164 F HA 0.681 5.237 4.527 0.049 0.000 0.312 164 F C -1.707 174.011 175.800 -0.137 0.000 1.113 164 F CA -1.091 56.597 58.000 -0.519 0.000 0.951 164 F CB 1.128 39.996 39.000 -0.219 0.000 1.344 164 F HN -0.308 nan 8.300 nan 0.000 0.462 165 D N 1.411 121.758 120.400 -0.089 0.000 2.601 165 D HA 0.552 5.222 4.640 0.050 0.000 0.230 165 D C -0.982 175.245 176.300 -0.122 0.000 1.106 165 D CA -0.191 53.788 54.000 -0.034 0.000 0.873 165 D CB 2.997 43.839 40.800 0.070 0.000 1.515 165 D HN 0.630 nan 8.370 nan 0.000 0.468 166 I N 2.327 122.584 120.570 -0.521 0.000 2.405 166 I HA 0.253 4.453 4.170 0.050 0.000 0.280 166 I C -0.318 175.302 176.117 -0.829 0.000 1.027 166 I CA -0.643 60.321 61.300 -0.560 0.000 1.161 166 I CB 0.568 38.250 38.000 -0.530 0.000 1.300 166 I HN -0.023 nan 8.210 nan 0.000 0.463 167 N N 5.074 123.326 118.700 -0.747 0.000 2.432 167 N HA 0.614 5.385 4.740 0.050 0.000 0.292 167 N C -1.190 173.734 175.510 -0.977 0.000 1.193 167 N CA -0.605 51.962 53.050 -0.804 0.000 0.878 167 N CB 1.677 39.939 38.487 -0.376 0.000 1.252 167 N HN 0.249 nan 8.380 nan 0.000 0.520 168 Y N -0.494 119.610 120.300 -0.326 0.000 2.553 168 Y HA 0.594 5.173 4.550 0.048 0.000 0.347 168 Y C -0.610 175.238 175.900 -0.086 0.000 1.019 168 Y CA -0.918 57.103 58.100 -0.131 0.000 1.032 168 Y CB 2.127 40.556 38.460 -0.051 0.000 1.284 168 Y HN 0.238 nan 8.280 nan 0.000 0.466 169 L N 2.164 123.533 121.223 0.244 0.000 2.406 169 L HA 0.508 4.878 4.340 0.050 0.000 0.272 169 L C -1.080 175.918 176.870 0.213 0.000 0.980 169 L CA -0.442 54.550 54.840 0.254 0.000 0.831 169 L CB 1.693 43.927 42.059 0.290 0.000 1.253 169 L HN 0.775 nan 8.230 nan 0.000 0.406 170 E N 3.961 124.272 120.200 0.185 0.000 2.151 170 E HA 0.440 4.820 4.350 0.050 0.000 0.275 170 E C -1.625 175.046 176.600 0.119 0.000 0.936 170 E CA -0.705 55.784 56.400 0.149 0.000 0.777 170 E CB 1.919 31.695 29.700 0.128 0.000 1.108 170 E HN 0.413 nan 8.360 nan 0.000 0.401 171 V N 4.950 124.920 119.914 0.094 0.000 2.328 171 V HA 0.173 4.323 4.120 0.050 0.000 0.278 171 V C -0.938 175.146 176.094 -0.017 0.000 1.021 171 V CA -0.645 61.650 62.300 -0.009 0.000 0.838 171 V CB 1.332 33.087 31.823 -0.112 0.000 0.999 171 V HN 0.728 nan 8.190 nan 0.000 0.447 172 D N 6.433 126.789 120.400 -0.074 0.000 2.280 172 D HA 0.403 5.073 4.640 0.050 0.000 0.243 172 D C -0.272 175.958 176.300 -0.116 0.000 1.129 172 D CA -0.176 53.739 54.000 -0.143 0.000 0.848 172 D CB 0.775 41.499 40.800 -0.127 0.000 1.107 172 D HN 0.591 nan 8.370 nan 0.000 0.471 173 W N 1.260 122.480 121.300 -0.133 0.000 2.762 173 W HA 0.692 5.379 4.660 0.045 0.000 0.355 173 W C -0.606 175.919 176.519 0.010 0.000 1.124 173 W CA -1.086 56.213 57.345 -0.077 0.000 1.141 173 W CB 0.841 30.312 29.460 0.020 0.000 1.432 173 W HN 0.219 nan 8.180 nan 0.000 0.586 174 E N 0.639 121.072 120.200 0.388 0.000 2.292 174 E HA 0.469 4.849 4.350 0.050 0.000 0.272 174 E C -0.492 176.332 176.600 0.373 0.000 0.881 174 E CA -0.605 55.943 56.400 0.247 0.000 0.754 174 E CB 2.159 31.924 29.700 0.109 0.000 1.201 174 E HN 0.629 nan 8.360 nan 0.000 0.425 175 L N 3.145 124.571 121.223 0.338 0.000 2.483 175 L HA 0.405 4.775 4.340 0.050 0.000 0.275 175 L C 0.284 177.252 176.870 0.163 0.000 1.220 175 L CA 0.054 55.056 54.840 0.271 0.000 0.833 175 L CB 0.189 42.386 42.059 0.230 0.000 1.102 175 L HN 0.746 nan 8.230 nan 0.000 0.490 176 N N 0.955 119.729 118.700 0.124 0.000 2.969 176 N HA 0.434 5.204 4.740 0.050 0.000 0.230 176 N C 0.453 175.999 175.510 0.059 0.000 1.397 176 N CA 0.843 53.945 53.050 0.086 0.000 0.762 176 N CB 1.101 39.642 38.487 0.090 0.000 1.495 176 N HN 1.776 nan 8.380 nan 0.000 0.583 177 G N 2.699 111.529 108.800 0.050 0.000 3.181 177 G HA2 -0.473 3.517 3.960 0.050 0.000 0.322 177 G HA3 -0.473 3.517 3.960 0.050 0.000 0.322 177 G C 0.548 175.466 174.900 0.031 0.000 1.246 177 G CA 1.536 46.657 45.100 0.035 0.000 0.989 177 G HN 0.835 nan 8.290 nan 0.000 0.607 178 E N 0.007 120.219 120.200 0.020 0.000 2.485 178 E HA 0.411 4.792 4.350 0.050 0.000 0.213 178 E C 0.818 177.415 176.600 -0.006 0.000 0.923 178 E CA 1.056 57.460 56.400 0.006 0.000 1.054 178 E CB 0.116 29.814 29.700 -0.002 0.000 1.077 178 E HN 0.629 nan 8.360 nan 0.000 0.509 179 D N -0.483 119.921 120.400 0.006 0.000 2.358 179 D HA 0.517 5.187 4.640 0.050 0.000 0.244 179 D C -0.521 175.795 176.300 0.027 0.000 1.163 179 D CA -0.200 53.800 54.000 -0.000 0.000 0.945 179 D CB 1.269 42.081 40.800 0.019 0.000 1.152 179 D HN 0.132 nan 8.370 nan 0.000 0.451 180 L N 0.679 121.910 121.223 0.013 0.000 2.365 180 L HA 0.502 4.873 4.340 0.050 0.000 0.273 180 L C -0.602 176.418 176.870 0.249 0.000 1.000 180 L CA -0.905 54.009 54.840 0.122 0.000 0.819 180 L CB 1.827 43.842 42.059 -0.073 0.000 1.284 180 L HN 0.111 nan 8.230 nan 0.000 0.418 181 V N 2.715 122.829 119.914 0.334 0.000 2.680 181 V HA 0.457 4.607 4.120 0.050 0.000 0.309 181 V C -0.533 175.747 176.094 0.309 0.000 1.052 181 V CA -0.808 61.679 62.300 0.311 0.000 0.908 181 V CB 1.895 33.824 31.823 0.176 0.000 1.001 181 V HN 0.958 nan 8.190 nan 0.000 0.431 182 C N 6.226 125.655 119.300 0.215 0.000 2.624 182 C HA 0.348 4.839 4.460 0.050 0.000 0.397 182 C C 1.659 176.660 174.990 0.017 0.000 1.331 182 C CA 0.679 59.685 59.018 -0.019 0.000 1.716 182 C CB -0.214 27.436 27.740 -0.150 0.000 2.452 182 C HN 0.979 nan 8.230 nan 0.000 0.586 183 V N 5.687 125.603 119.914 0.004 0.000 2.426 183 V HA 0.215 4.365 4.120 0.050 0.000 0.242 183 V C 1.037 177.116 176.094 -0.026 0.000 1.036 183 V CA 2.207 64.505 62.300 -0.004 0.000 1.044 183 V CB 0.298 32.114 31.823 -0.011 0.000 0.688 183 V HN 1.094 nan 8.190 nan 0.000 0.462 184 S N -1.830 113.845 115.700 -0.042 0.000 2.672 184 S HA 0.584 5.085 4.470 0.050 0.000 0.271 184 S C -0.693 173.898 174.600 -0.015 0.000 1.171 184 S CA -0.306 57.877 58.200 -0.029 0.000 0.817 184 S CB 1.965 65.156 63.200 -0.016 0.000 1.150 184 S HN 0.270 nan 8.310 nan 0.000 0.478 185 T N 1.178 115.756 114.554 0.040 0.000 2.906 185 T HA 0.820 5.201 4.350 0.050 0.000 0.295 185 T C -0.997 173.841 174.700 0.231 0.000 1.061 185 T CA -0.575 61.600 62.100 0.125 0.000 1.000 185 T CB 1.686 70.645 68.868 0.151 0.000 1.103 185 T HN 0.872 nan 8.240 nan 0.000 0.486 186 S N 1.147 116.991 115.700 0.240 0.000 2.570 186 S HA 0.843 5.344 4.470 0.050 0.000 0.286 186 S C -1.898 172.801 174.600 0.164 0.000 1.099 186 S CA -0.680 57.656 58.200 0.226 0.000 0.913 186 S CB 1.045 64.318 63.200 0.122 0.000 1.085 186 S HN 0.576 nan 8.310 nan 0.000 0.480 187 F N 2.555 122.368 119.950 -0.229 0.000 2.556 187 F HA 0.821 5.379 4.527 0.051 0.000 0.314 187 F C -0.629 175.057 175.800 -0.191 0.000 1.106 187 F CA -0.108 57.664 58.000 -0.380 0.000 0.911 187 F CB 1.701 40.038 39.000 -1.104 0.000 1.190 187 F HN 0.872 nan 8.300 nan 0.000 0.448 188 A N 4.312 126.654 122.820 -0.796 0.000 2.556 188 A HA 0.719 5.070 4.320 0.050 0.000 0.294 188 A C -1.706 175.489 177.584 -0.648 0.000 1.091 188 A CA -0.779 50.941 52.037 -0.529 0.000 0.704 188 A CB 1.652 20.524 19.000 -0.214 0.000 1.300 188 A HN 0.745 nan 8.150 nan 0.000 0.406 189 E N 0.952 120.917 120.200 -0.393 0.000 2.165 189 E HA 0.311 4.691 4.350 0.050 0.000 0.266 189 E C 0.334 176.783 176.600 -0.251 0.000 0.889 189 E CA -0.744 55.452 56.400 -0.340 0.000 0.756 189 E CB 2.066 31.629 29.700 -0.229 0.000 1.131 189 E HN 0.577 nan 8.360 nan 0.000 0.411 190 L N 3.231 124.267 121.223 -0.311 0.000 2.042 190 L HA -0.126 4.244 4.340 0.050 0.000 0.210 190 L C 1.303 177.772 176.870 -0.669 0.000 1.076 190 L CA 1.895 56.523 54.840 -0.354 0.000 0.749 190 L CB -0.216 41.589 42.059 -0.424 0.000 0.893 190 L HN 0.639 nan 8.230 nan 0.000 0.432 191 F N -1.001 118.504 119.950 -0.742 0.000 2.802 191 F HA -0.018 4.541 4.527 0.052 0.000 0.300 191 F C 1.955 177.436 175.800 -0.532 0.000 1.168 191 F CA 0.105 57.396 58.000 -1.182 0.000 1.433 191 F CB -0.113 38.369 39.000 -0.863 0.000 1.115 191 F HN 0.021 nan 8.300 nan 0.000 0.582 192 K N 0.183 120.541 120.400 -0.070 0.000 2.358 192 K HA 0.064 4.414 4.320 0.050 0.000 0.197 192 K C 0.749 177.483 176.600 0.223 0.000 1.025 192 K CA -0.059 56.313 56.287 0.141 0.000 1.104 192 K CB 0.383 32.921 32.500 0.065 0.000 0.855 192 K HN 0.108 nan 8.250 nan 0.000 0.531 193 S N 0.447 116.276 115.700 0.216 0.000 2.617 193 S HA 0.211 4.711 4.470 0.050 0.000 0.283 193 S C -0.202 174.602 174.600 0.340 0.000 1.189 193 S CA -0.907 57.422 58.200 0.215 0.000 1.036 193 S CB 1.748 64.990 63.200 0.071 0.000 1.014 193 S HN 0.025 nan 8.310 nan 0.000 0.522 194 E N 2.177 122.496 120.200 0.199 0.000 2.220 194 E HA 0.297 4.677 4.350 0.050 0.000 0.272 194 E C -1.998 174.577 176.600 -0.042 0.000 1.099 194 E CA -2.310 54.167 56.400 0.129 0.000 0.907 194 E CB 0.671 30.433 29.700 0.103 0.000 1.022 194 E HN 0.363 nan 8.360 nan 0.000 0.428 195 P HA -0.220 nan 4.420 nan 0.000 0.217 195 P C 0.935 177.994 177.300 -0.402 0.000 1.151 195 P CA 1.843 64.738 63.100 -0.342 0.000 0.849 195 P CB 0.100 31.412 31.700 -0.647 0.000 0.787 196 S N -1.264 114.156 115.700 -0.467 0.000 2.481 196 S HA -0.071 4.429 4.470 0.050 0.000 0.231 196 S C 1.448 175.736 174.600 -0.520 0.000 0.996 196 S CA 0.694 58.432 58.200 -0.771 0.000 0.942 196 S CB -0.816 62.199 63.200 -0.307 0.000 0.768 196 S HN 0.118 nan 8.310 nan 0.000 0.520 197 E N 0.785 120.850 120.200 -0.225 0.000 2.489 197 E HA 0.215 4.595 4.350 0.050 0.000 0.193 197 E C -0.484 176.148 176.600 0.054 0.000 1.057 197 E CA -0.068 56.302 56.400 -0.049 0.000 0.866 197 E CB -0.206 29.483 29.700 -0.019 0.000 0.916 197 E HN 0.385 nan 8.360 nan 0.000 0.500 198 L N 1.879 123.145 121.223 0.071 0.000 2.325 198 L HA 0.099 4.469 4.340 0.050 0.000 0.284 198 L C -0.273 176.843 176.870 0.410 0.000 1.089 198 L CA -0.755 54.260 54.840 0.291 0.000 0.836 198 L CB -0.578 41.708 42.059 0.378 0.000 1.184 198 L HN 0.018 nan 8.230 nan 0.000 0.444 199 Y N 5.049 125.489 120.300 0.234 0.000 2.465 199 Y HA 0.340 4.920 4.550 0.050 0.000 0.331 199 Y C 0.097 176.047 175.900 0.084 0.000 1.102 199 Y CA -0.177 58.020 58.100 0.161 0.000 1.358 199 Y CB 0.373 38.898 38.460 0.107 0.000 1.213 199 Y HN 0.452 nan 8.280 nan 0.000 0.525 200 I N 6.727 126.819 120.570 -0.797 0.000 2.339 200 I HA 0.170 4.371 4.170 0.050 0.000 0.290 200 I C -0.347 175.096 176.117 -1.124 0.000 0.994 200 I CA -0.758 60.056 61.300 -0.809 0.000 1.191 200 I CB 1.117 38.637 38.000 -0.800 0.000 1.343 200 I HN 0.580 nan 8.210 nan 0.000 0.458 201 N N 6.167 124.458 118.700 -0.681 0.000 2.678 201 N HA 0.129 4.900 4.740 0.050 0.000 0.231 201 N C 0.377 175.772 175.510 -0.191 0.000 1.038 201 N CA -0.295 52.570 53.050 -0.309 0.000 0.932 201 N CB 0.475 38.955 38.487 -0.010 0.000 1.176 201 N HN 0.523 nan 8.380 nan 0.000 0.511 202 W N 2.878 124.142 121.300 -0.059 0.000 2.333 202 W HA -0.148 4.543 4.660 0.052 0.000 0.316 202 W C 2.239 178.770 176.519 0.021 0.000 1.215 202 W CA 1.637 58.974 57.345 -0.014 0.000 1.278 202 W CB -0.344 29.104 29.460 -0.020 0.000 1.154 202 W HN 0.655 nan 8.180 nan 0.000 0.486 203 A N 0.354 123.339 122.820 0.275 0.000 1.902 203 A HA 0.027 4.377 4.320 0.050 0.000 0.217 203 A C 1.695 179.346 177.584 0.111 0.000 1.181 203 A CA 1.550 53.695 52.037 0.179 0.000 0.623 203 A CB -1.288 17.823 19.000 0.185 0.000 0.818 203 A HN 0.153 nan 8.150 nan 0.000 0.443 204 A N -1.017 121.857 122.820 0.090 0.000 3.051 204 A HA 0.511 4.861 4.320 0.050 0.000 0.257 204 A C 1.147 178.747 177.584 0.027 0.000 1.785 204 A CA 0.722 52.791 52.037 0.052 0.000 1.420 204 A CB -1.795 17.233 19.000 0.048 0.000 1.063 204 A HN 2.105 nan 8.150 nan 0.000 0.630 205 A N 0.682 123.528 122.820 0.044 0.000 2.832 205 A HA -0.233 4.117 4.320 0.050 0.000 0.280 205 A C 1.080 178.682 177.584 0.030 0.000 1.464 205 A CA 1.120 53.183 52.037 0.044 0.000 0.804 205 A CB -2.591 16.425 19.000 0.027 0.000 1.020 205 A HN 1.820 nan 8.150 nan 0.000 0.563 206 M N -2.630 116.976 119.600 0.010 0.000 2.503 206 M HA -0.221 4.289 4.480 0.050 0.000 0.199 206 M C -0.034 176.151 176.300 -0.192 0.000 0.466 206 M CA 1.419 56.634 55.300 -0.142 0.000 0.510 206 M CB -1.652 30.944 32.600 -0.007 0.000 1.858 206 M HN 0.668 nan 8.290 nan 0.000 0.799 207 Q N 1.139 120.853 119.800 -0.144 0.000 2.288 207 Q HA 0.470 4.840 4.340 0.050 0.000 0.258 207 Q C 0.223 176.118 176.000 -0.176 0.000 0.957 207 Q CA -0.077 55.650 55.803 -0.127 0.000 0.919 207 Q CB 0.985 29.669 28.738 -0.091 0.000 1.185 207 Q HN 0.522 nan 8.270 nan 0.000 0.408 208 I N 3.084 123.567 120.570 -0.145 0.000 2.668 208 I HA -0.143 4.057 4.170 0.050 0.000 0.285 208 I C 0.574 176.582 176.117 -0.180 0.000 1.168 208 I CA 0.755 61.990 61.300 -0.108 0.000 1.424 208 I CB 0.175 38.171 38.000 -0.006 0.000 1.377 208 I HN 0.302 nan 8.210 nan 0.000 0.560 209 Q N 7.009 126.776 119.800 -0.055 0.000 2.337 209 Q HA 0.720 5.090 4.340 0.050 0.000 0.266 209 Q C -1.130 174.856 176.000 -0.022 0.000 1.023 209 Q CA -0.613 55.119 55.803 -0.118 0.000 0.829 209 Q CB 2.502 31.261 28.738 0.035 0.000 1.306 209 Q HN 0.539 nan 8.270 nan 0.000 0.449 210 F N -2.375 117.487 119.950 -0.147 0.000 2.770 210 F HA 0.384 4.940 4.527 0.048 0.000 0.313 210 F C -1.536 174.087 175.800 -0.295 0.000 1.154 210 F CA -1.189 56.703 58.000 -0.181 0.000 0.923 210 F CB 0.949 39.888 39.000 -0.102 0.000 1.301 210 F HN 0.387 nan 8.300 nan 0.000 0.449 211 H N 1.663 120.897 119.070 0.274 0.000 2.562 211 H HA 0.410 4.996 4.556 0.050 0.000 0.314 211 H C 0.988 176.439 175.328 0.205 0.000 1.079 211 H CA -0.189 55.955 56.048 0.160 0.000 1.349 211 H CB 2.470 32.269 29.762 0.061 0.000 1.432 211 H HN 0.677 nan 8.280 nan 0.000 0.479 212 V N 4.977 125.059 119.914 0.280 0.000 2.332 212 V HA -0.336 3.814 4.120 0.050 0.000 0.248 212 V C 2.523 178.652 176.094 0.059 0.000 1.055 212 V CA 2.360 64.746 62.300 0.142 0.000 1.038 212 V CB -0.423 31.476 31.823 0.127 0.000 0.651 212 V HN 0.753 nan 8.190 nan 0.000 0.450 213 R N 2.486 123.037 120.500 0.086 0.000 2.170 213 R HA -0.205 4.165 4.340 0.050 0.000 0.242 213 R C 0.946 177.257 176.300 0.018 0.000 1.145 213 R CA 2.141 58.266 56.100 0.042 0.000 0.984 213 R CB -0.663 29.647 30.300 0.017 0.000 0.869 213 R HN 0.719 nan 8.270 nan 0.000 0.455 214 D N -0.616 119.797 120.400 0.022 0.000 2.620 214 D HA 0.098 4.769 4.640 0.050 0.000 0.260 214 D C -0.363 175.899 176.300 -0.064 0.000 1.367 214 D CA -0.658 53.338 54.000 -0.007 0.000 0.805 214 D CB 0.027 40.835 40.800 0.013 0.000 1.096 214 D HN 0.100 nan 8.370 nan 0.000 0.488 215 L N 1.631 122.759 121.223 -0.158 0.000 2.462 215 L HA 0.222 4.593 4.340 0.050 0.000 0.272 215 L C 0.135 176.891 176.870 -0.191 0.000 1.166 215 L CA -0.149 54.487 54.840 -0.339 0.000 0.880 215 L CB 0.381 42.025 42.059 -0.692 0.000 1.142 215 L HN 0.031 nan 8.230 nan 0.000 0.473 216 D N 3.110 123.426 120.400 -0.142 0.000 2.478 216 D HA -0.037 4.633 4.640 0.050 0.000 0.234 216 D C -0.041 176.238 176.300 -0.034 0.000 1.154 216 D CA 0.771 54.739 54.000 -0.054 0.000 0.874 216 D CB 0.702 41.493 40.800 -0.014 0.000 1.198 216 D HN 0.549 nan 8.370 nan 0.000 0.455 217 Q N 2.198 122.004 119.800 0.010 0.000 2.055 217 Q HA 0.214 4.584 4.340 0.050 0.000 0.226 217 Q C 0.792 176.841 176.000 0.080 0.000 0.805 217 Q CA -0.049 55.775 55.803 0.035 0.000 1.072 217 Q CB 1.433 30.175 28.738 0.007 0.000 1.219 217 Q HN 0.619 nan 8.270 nan 0.000 0.451 218 G N -0.090 108.769 108.800 0.098 0.000 3.189 218 G HA2 0.006 3.996 3.960 0.050 0.000 0.225 218 G HA3 0.006 3.996 3.960 0.050 0.000 0.225 218 G C 0.172 175.151 174.900 0.132 0.000 1.159 218 G CA -0.272 44.882 45.100 0.091 0.000 0.763 218 G HN 0.193 nan 8.290 nan 0.000 0.549 219 F N 1.574 121.572 119.950 0.080 0.000 2.602 219 F HA 0.139 4.696 4.527 0.050 0.000 0.385 219 F C 0.631 176.487 175.800 0.092 0.000 1.063 219 F CA 0.031 58.101 58.000 0.117 0.000 1.233 219 F CB 0.519 39.670 39.000 0.251 0.000 1.067 219 F HN 0.022 nan 8.300 nan 0.000 0.564 220 N N 3.667 122.033 118.700 -0.557 0.000 2.467 220 N HA 0.302 5.072 4.740 0.050 0.000 0.278 220 N C 0.034 175.242 175.510 -0.504 0.000 1.306 220 N CA -0.325 52.504 53.050 -0.369 0.000 0.905 220 N CB 0.705 39.058 38.487 -0.223 0.000 1.236 220 N HN 0.687 nan 8.380 nan 0.000 0.509 221 G N -0.705 107.600 108.800 -0.826 0.000 2.788 221 G HA2 0.434 4.424 3.960 0.050 0.000 0.293 221 G HA3 0.434 4.424 3.960 0.050 0.000 0.293 221 G C 0.098 175.086 174.900 0.146 0.000 1.305 221 G CA -0.489 44.407 45.100 -0.339 0.000 1.005 221 G HN 0.108 nan 8.290 nan 0.000 0.496 222 T N -2.168 112.462 114.554 0.127 0.000 2.732 222 T HA 0.224 4.605 4.350 0.050 0.000 0.287 222 T C 1.395 176.191 174.700 0.160 0.000 0.993 222 T CA -0.330 61.824 62.100 0.091 0.000 0.966 222 T CB 1.211 70.051 68.868 -0.047 0.000 1.047 222 T HN 0.445 nan 8.240 nan 0.000 0.527 223 R N -0.013 120.479 120.500 -0.014 0.000 2.148 223 R HA -0.063 4.307 4.340 0.050 0.000 0.227 223 R C 2.555 178.780 176.300 -0.124 0.000 1.103 223 R CA 1.457 57.463 56.100 -0.157 0.000 0.983 223 R CB -0.266 29.834 30.300 -0.333 0.000 0.874 223 R HN 0.886 nan 8.270 nan 0.000 0.451 224 E N 1.416 121.376 120.200 -0.400 0.000 2.047 224 E HA -0.212 4.168 4.350 0.050 0.000 0.191 224 E C 1.402 177.876 176.600 -0.208 0.000 0.987 224 E CA 1.323 57.267 56.400 -0.760 0.000 0.799 224 E CB 0.152 28.976 29.700 -1.459 0.000 0.752 224 E HN 0.369 nan 8.360 nan 0.000 0.449 225 E N -0.437 119.732 120.200 -0.050 0.000 2.204 225 E HA -0.182 4.199 4.350 0.050 0.000 0.194 225 E C 1.590 178.344 176.600 0.257 0.000 0.989 225 E CA 0.807 57.284 56.400 0.127 0.000 0.824 225 E CB -0.221 29.589 29.700 0.183 0.000 0.756 225 E HN 0.442 nan 8.360 nan 0.000 0.477 226 W N 1.490 122.821 121.300 0.052 0.000 2.355 226 W HA -0.172 4.519 4.660 0.052 0.000 0.309 226 W C 2.464 178.919 176.519 -0.106 0.000 1.206 226 W CA 2.010 59.179 57.345 -0.293 0.000 1.284 226 W CB -0.173 29.017 29.460 -0.449 0.000 1.145 226 W HN 0.028 nan 8.180 nan 0.000 0.502 227 A N 0.675 123.651 122.820 0.259 0.000 1.902 227 A HA -0.186 4.164 4.320 0.050 0.000 0.217 227 A C 1.968 179.629 177.584 0.130 0.000 1.181 227 A CA 3.192 55.386 52.037 0.262 0.000 0.623 227 A CB -1.488 17.663 19.000 0.251 0.000 0.818 227 A HN 0.257 nan 8.150 nan 0.000 0.443 228 K N -0.566 119.874 120.400 0.067 0.000 2.026 228 K HA -0.098 4.252 4.320 0.050 0.000 0.208 228 K C 2.443 179.036 176.600 -0.011 0.000 1.048 228 K CA 2.117 58.427 56.287 0.039 0.000 0.929 228 K CB -1.381 31.136 32.500 0.029 0.000 0.713 228 K HN 0.553 nan 8.250 nan 0.000 0.439 229 S N -0.869 114.793 115.700 -0.064 0.000 2.368 229 S HA -0.165 4.335 4.470 0.050 0.000 0.225 229 S C 1.959 176.433 174.600 -0.210 0.000 1.030 229 S CA 1.653 59.776 58.200 -0.128 0.000 0.999 229 S CB -0.511 62.600 63.200 -0.148 0.000 0.844 229 S HN 0.644 nan 8.310 nan 0.000 0.459 230 Y N 1.374 121.406 120.300 -0.446 0.000 2.242 230 Y HA -0.017 4.564 4.550 0.051 0.000 0.291 230 Y C 1.870 177.762 175.900 -0.013 0.000 1.137 230 Y CA 1.226 59.110 58.100 -0.360 0.000 1.181 230 Y CB -0.387 37.708 38.460 -0.607 0.000 0.989 230 Y HN 0.226 nan 8.280 nan 0.000 0.527 231 L N 0.435 121.596 121.223 -0.104 0.000 2.046 231 L HA -0.229 4.142 4.340 0.050 0.000 0.208 231 L C 2.462 179.300 176.870 -0.054 0.000 1.077 231 L CA 1.690 56.498 54.840 -0.054 0.000 0.747 231 L CB -1.681 40.415 42.059 0.062 0.000 0.896 231 L HN 0.062 nan 8.230 nan 0.000 0.432 232 K N -1.492 118.879 120.400 -0.048 0.000 2.044 232 K HA -0.250 4.100 4.320 0.050 0.000 0.210 232 K C 2.140 178.730 176.600 -0.016 0.000 1.049 232 K CA 1.495 57.769 56.287 -0.021 0.000 0.927 232 K CB -0.889 31.604 32.500 -0.012 0.000 0.713 232 K HN 0.563 nan 8.250 nan 0.000 0.443 233 H N -0.698 118.258 119.070 -0.190 0.000 2.293 233 H HA -0.020 4.566 4.556 0.050 0.000 0.300 233 H C 1.815 177.055 175.328 -0.146 0.000 1.082 233 H CA 2.167 58.111 56.048 -0.174 0.000 1.308 233 H CB -0.555 29.082 29.762 -0.208 0.000 1.375 233 H HN 0.341 nan 8.280 nan 0.000 0.495 234 F N 0.116 119.756 119.950 -0.517 0.000 2.069 234 F HA -0.219 4.339 4.527 0.050 0.000 0.298 234 F C 2.445 178.184 175.800 -0.102 0.000 1.113 234 F CA 1.683 59.465 58.000 -0.363 0.000 1.214 234 F CB -0.692 38.076 39.000 -0.386 0.000 0.978 234 F HN 0.041 nan 8.300 nan 0.000 0.474 235 V N 0.291 120.184 119.914 -0.035 0.000 2.278 235 V HA -0.412 3.738 4.120 0.050 0.000 0.251 235 V C 2.316 178.321 176.094 -0.148 0.000 1.062 235 V CA 2.552 64.802 62.300 -0.084 0.000 1.038 235 V CB -1.173 30.657 31.823 0.011 0.000 0.646 235 V HN 0.506 nan 8.190 nan 0.000 0.447 236 T N -0.917 113.570 114.554 -0.112 0.000 2.622 236 T HA -0.241 4.139 4.350 0.050 0.000 0.266 236 T C 1.944 176.568 174.700 -0.127 0.000 1.047 236 T CA 1.563 63.610 62.100 -0.089 0.000 1.159 236 T CB -0.325 68.532 68.868 -0.020 0.000 0.863 236 T HN 0.399 nan 8.240 nan 0.000 0.422 237 Q N 0.814 120.514 119.800 -0.167 0.000 2.124 237 Q HA 0.055 4.425 4.340 0.050 0.000 0.202 237 Q C 2.653 178.571 176.000 -0.137 0.000 0.977 237 Q CA 1.458 57.221 55.803 -0.066 0.000 0.850 237 Q CB -0.924 27.796 28.738 -0.029 0.000 0.901 237 Q HN 0.589 nan 8.270 nan 0.000 0.429 238 A N 1.225 123.863 122.820 -0.303 0.000 1.883 238 A HA -0.241 4.109 4.320 0.050 0.000 0.217 238 A C 2.062 179.345 177.584 -0.501 0.000 1.186 238 A CA 1.755 53.411 52.037 -0.636 0.000 0.624 238 A CB -0.520 18.119 19.000 -0.602 0.000 0.822 238 A HN 0.426 nan 8.150 nan 0.000 0.444 239 E N -0.657 119.359 120.200 -0.306 0.000 2.051 239 E HA -0.212 4.168 4.350 0.050 0.000 0.192 239 E C 2.335 178.808 176.600 -0.211 0.000 0.991 239 E CA 1.305 57.574 56.400 -0.219 0.000 0.799 239 E CB -0.162 29.453 29.700 -0.141 0.000 0.748 239 E HN 0.502 nan 8.360 nan 0.000 0.449 240 Q N 0.328 120.017 119.800 -0.185 0.000 2.135 240 Q HA -0.184 4.187 4.340 0.050 0.000 0.204 240 Q C 2.163 178.042 176.000 -0.203 0.000 0.981 240 Q CA 1.238 56.956 55.803 -0.141 0.000 0.856 240 Q CB -0.266 28.433 28.738 -0.066 0.000 0.902 240 Q HN 0.047 nan 8.270 nan 0.000 0.425 241 R N 0.856 121.125 120.500 -0.386 0.000 2.066 241 R HA -0.003 4.367 4.340 0.050 0.000 0.232 241 R C 2.075 178.160 176.300 -0.358 0.000 1.131 241 R CA 1.588 57.379 56.100 -0.514 0.000 0.955 241 R CB -0.870 28.665 30.300 -1.275 0.000 0.851 241 R HN 0.184 nan 8.270 nan 0.000 0.432 242 A N 1.163 123.763 122.820 -0.366 0.000 1.884 242 A HA -0.208 4.142 4.320 0.050 0.000 0.219 242 A C 2.111 179.610 177.584 -0.141 0.000 1.197 242 A CA 1.919 53.820 52.037 -0.226 0.000 0.637 242 A CB -0.798 18.076 19.000 -0.211 0.000 0.827 242 A HN 0.327 nan 8.150 nan 0.000 0.450 243 I N -0.066 120.422 120.570 -0.138 0.000 2.163 243 I HA -0.183 4.017 4.170 0.050 0.000 0.243 243 I C 2.816 178.878 176.117 -0.090 0.000 1.085 243 I CA 1.986 63.228 61.300 -0.096 0.000 1.347 243 I CB -1.290 36.658 38.000 -0.086 0.000 1.044 243 I HN 0.439 nan 8.210 nan 0.000 0.408 244 S N -0.050 115.585 115.700 -0.109 0.000 2.399 244 S HA -0.186 4.315 4.470 0.050 0.000 0.231 244 S C 2.101 176.615 174.600 -0.142 0.000 1.022 244 S CA 1.134 59.267 58.200 -0.113 0.000 0.983 244 S CB -0.110 63.031 63.200 -0.098 0.000 0.803 244 S HN 0.352 nan 8.310 nan 0.000 0.480 245 M N 0.723 120.277 119.600 -0.076 0.000 2.159 245 M HA -0.064 4.446 4.480 0.050 0.000 0.263 245 M C 1.885 178.210 176.300 0.042 0.000 1.063 245 M CA 1.184 56.519 55.300 0.057 0.000 1.110 245 M CB -0.458 32.264 32.600 0.203 0.000 1.374 245 M HN 0.352 nan 8.290 nan 0.000 0.411 246 I N 0.629 121.201 120.570 0.003 0.000 2.179 246 I HA -0.272 3.929 4.170 0.050 0.000 0.242 246 I C 1.686 177.792 176.117 -0.019 0.000 1.088 246 I CA 1.675 62.982 61.300 0.012 0.000 1.357 246 I CB -1.567 36.427 38.000 -0.009 0.000 1.051 246 I HN 0.268 nan 8.210 nan 0.000 0.409 247 D N 0.727 121.085 120.400 -0.071 0.000 2.144 247 D HA -0.180 4.490 4.640 0.050 0.000 0.200 247 D C 2.224 178.435 176.300 -0.150 0.000 0.978 247 D CA 1.226 55.169 54.000 -0.095 0.000 0.833 247 D CB -0.114 40.627 40.800 -0.098 0.000 0.961 247 D HN 0.320 nan 8.370 nan 0.000 0.470 248 K N -1.090 119.147 120.400 -0.272 0.000 2.166 248 K HA 0.046 4.396 4.320 0.050 0.000 0.201 248 K C 0.978 177.402 176.600 -0.292 0.000 1.052 248 K CA 0.553 56.569 56.287 -0.451 0.000 0.969 248 K CB 0.184 32.180 32.500 -0.840 0.000 0.761 248 K HN -0.001 nan 8.250 nan 0.000 0.459 249 F N -0.969 119.079 119.950 0.163 0.000 2.724 249 F HA 0.174 4.731 4.527 0.050 0.000 0.306 249 F C 1.418 177.423 175.800 0.342 0.000 1.100 249 F CA -0.209 57.966 58.000 0.292 0.000 1.255 249 F CB 0.498 39.578 39.000 0.133 0.000 1.072 249 F HN -0.197 nan 8.300 nan 0.000 0.589 250 V N -0.203 119.912 119.914 0.334 0.000 2.784 250 V HA -0.036 4.114 4.120 0.050 0.000 0.231 250 V C 2.312 178.518 176.094 0.186 0.000 1.128 250 V CA 0.909 63.362 62.300 0.256 0.000 1.178 250 V CB -0.405 31.505 31.823 0.145 0.000 0.943 250 V HN 0.091 nan 8.190 nan 0.000 0.500 251 K N 1.271 121.715 120.400 0.073 0.000 2.034 251 K HA -0.237 4.113 4.320 0.050 0.000 0.214 251 K C -0.363 176.213 176.600 -0.039 0.000 1.051 251 K CA 2.591 58.883 56.287 0.008 0.000 0.931 251 K CB -1.269 31.213 32.500 -0.031 0.000 0.715 251 K HN 0.386 nan 8.250 nan 0.000 0.446 252 P HA -0.089 nan 4.420 nan 0.000 0.220 252 P C 0.487 177.606 177.300 -0.301 0.000 1.148 252 P CA 1.159 64.063 63.100 -0.325 0.000 0.803 252 P CB 0.027 31.372 31.700 -0.591 0.000 0.782 253 F N -1.159 118.892 119.950 0.169 0.000 2.749 253 F HA 0.174 4.731 4.527 0.050 0.000 0.300 253 F C 2.470 178.414 175.800 0.241 0.000 1.103 253 F CA 0.407 58.584 58.000 0.295 0.000 1.342 253 F CB -0.932 38.187 39.000 0.198 0.000 1.098 253 F HN -0.208 nan 8.300 nan 0.000 0.586 254 K N 1.920 122.456 120.400 0.227 0.000 2.113 254 K HA -0.233 4.118 4.320 0.050 0.000 0.208 254 K C 1.827 178.467 176.600 0.066 0.000 1.047 254 K CA 2.033 58.397 56.287 0.129 0.000 0.928 254 K CB -1.310 31.226 32.500 0.060 0.000 0.716 254 K HN 0.579 nan 8.250 nan 0.000 0.446 255 K N -1.037 119.335 120.400 -0.046 0.000 2.360 255 K HA -0.141 4.210 4.320 0.050 0.000 0.201 255 K C 1.292 177.761 176.600 -0.219 0.000 1.046 255 K CA 1.568 57.739 56.287 -0.193 0.000 0.945 255 K CB -0.322 31.973 32.500 -0.341 0.000 0.750 255 K HN 0.553 nan 8.250 nan 0.000 0.464 256 Y N 0.561 120.902 120.300 0.067 0.000 2.466 256 Y HA 0.251 4.831 4.550 0.050 0.000 0.272 256 Y C 1.541 177.474 175.900 0.055 0.000 1.169 256 Y CA -0.095 58.047 58.100 0.069 0.000 1.285 256 Y CB 0.160 38.684 38.460 0.106 0.000 1.078 256 Y HN -0.019 nan 8.280 nan 0.000 0.523 257 I N -1.535 119.134 120.570 0.165 0.000 3.445 257 I HA 0.160 4.360 4.170 0.050 0.000 0.288 257 I C 1.405 177.556 176.117 0.057 0.000 1.198 257 I CA 0.341 61.703 61.300 0.103 0.000 1.417 257 I CB -0.530 37.525 38.000 0.091 0.000 1.205 257 I HN -0.007 nan 8.210 nan 0.000 0.448 258 L N 0.000 121.245 121.223 0.037 0.000 2.949 258 L HA 0.000 4.370 4.340 0.050 0.000 0.249 258 L CA 0.000 54.847 54.840 0.011 0.000 0.813 258 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502