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 3kly_1_B DATA FIRST_RESID 24 DATA SEQUENCE GKAKKAAYKS FLLAISAGIQ IGIAFVFYTV VTTGAHDMPY GVTKLLGGLA DATA SEQUENCE FSLGLILVVI TGGELFTSSV LILVAKASGK ISWKELVRNW TVVYFGNLCG DATA SEQUENCE SIILVFIMLA TRQFMEDGGQ LGLNAMAISQ HKLHHTFLQA FALGLMCNIL DATA SEQUENCE VCLAVWMTFS ARSLTDKVMV LILPVAMFVS SGFEHCIANM FQVPMAIGIK DATA SEQUENCE YFAPESFWAM TGANIAQYAD LNFVNFIVNN LIPVTLGNIV GGGVFVGMWY DATA SEQUENCE WLIYL 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 24 G C 0.000 174.917 174.900 0.028 0.000 0.946 24 G CA 0.000 45.114 45.100 0.023 0.000 0.502 25 K N -0.681 119.736 120.400 0.028 0.000 3.564 25 K HA -0.311 4.009 4.320 -0.000 0.000 0.278 25 K C 1.920 178.551 176.600 0.053 0.000 1.048 25 K CA 2.388 58.695 56.287 0.033 0.000 1.109 25 K CB -1.384 31.131 32.500 0.025 0.000 1.405 25 K HN 1.551 nan 8.250 nan 0.000 0.452 26 A N 0.230 123.083 122.820 0.055 0.000 2.125 26 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 26 A C 1.712 179.356 177.584 0.100 0.000 1.156 26 A CA 1.846 53.923 52.037 0.066 0.000 0.671 26 A CB -0.169 18.864 19.000 0.055 0.000 0.794 26 A HN 0.360 nan 8.150 nan 0.000 0.459 27 K N -0.128 120.347 120.400 0.124 0.000 2.284 27 K HA 0.115 4.435 4.320 -0.000 0.000 0.198 27 K C 1.832 178.599 176.600 0.279 0.000 1.048 27 K CA 0.513 56.944 56.287 0.239 0.000 0.987 27 K CB 0.057 32.709 32.500 0.254 0.000 0.800 27 K HN 0.235 nan 8.250 nan 0.000 0.486 28 K N 0.532 121.012 120.400 0.133 0.000 2.009 28 K HA -0.067 4.253 4.320 -0.000 0.000 0.210 28 K C 2.016 178.706 176.600 0.150 0.000 1.049 28 K CA 1.722 58.072 56.287 0.103 0.000 0.929 28 K CB -0.422 32.109 32.500 0.051 0.000 0.714 28 K HN 0.155 nan 8.250 nan 0.000 0.440 29 A N 0.938 123.835 122.820 0.127 0.000 2.016 29 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 29 A C 2.316 179.987 177.584 0.144 0.000 1.162 29 A CA 1.450 53.557 52.037 0.117 0.000 0.662 29 A CB -0.301 18.749 19.000 0.083 0.000 0.812 29 A HN 0.293 nan 8.150 nan 0.000 0.450 30 A N -1.406 121.512 122.820 0.164 0.000 1.897 30 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 30 A C 2.032 179.716 177.584 0.167 0.000 1.181 30 A CA 1.246 53.368 52.037 0.141 0.000 0.620 30 A CB -0.730 18.326 19.000 0.094 0.000 0.821 30 A HN 0.535 nan 8.150 nan 0.000 0.443 31 Y N 0.063 120.434 120.300 0.119 0.000 2.224 31 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 31 Y C 2.494 178.510 175.900 0.195 0.000 1.146 31 Y CA 2.035 60.235 58.100 0.166 0.000 1.182 31 Y CB 0.011 38.538 38.460 0.112 0.000 0.983 31 Y HN 0.294 nan 8.280 nan 0.000 0.524 32 K N -0.621 119.948 120.400 0.282 0.000 2.057 32 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 32 K C 2.529 179.227 176.600 0.163 0.000 1.050 32 K CA 1.358 57.758 56.287 0.188 0.000 0.935 32 K CB -0.309 32.271 32.500 0.133 0.000 0.715 32 K HN 0.151 nan 8.250 nan 0.000 0.439 33 S N -0.051 115.753 115.700 0.172 0.000 2.382 33 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 33 S C 1.714 176.429 174.600 0.193 0.000 1.027 33 S CA 1.054 59.350 58.200 0.162 0.000 0.991 33 S CB -0.418 62.880 63.200 0.162 0.000 0.823 33 S HN 0.454 nan 8.310 nan 0.000 0.469 34 F N 1.882 121.865 119.950 0.056 0.000 2.146 34 F HA 0.140 4.667 4.527 -0.000 0.000 0.298 34 F C 1.739 177.556 175.800 0.028 0.000 1.096 34 F CA 1.212 59.231 58.000 0.032 0.000 1.275 34 F CB -0.399 38.579 39.000 -0.037 0.000 1.008 34 F HN 0.183 nan 8.300 nan 0.000 0.480 35 L N -0.334 120.893 121.223 0.008 0.000 2.093 35 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 35 L C 2.376 179.186 176.870 -0.100 0.000 1.085 35 L CA 1.018 55.800 54.840 -0.098 0.000 0.755 35 L CB -0.718 41.368 42.059 0.045 0.000 0.904 35 L HN 0.179 nan 8.230 nan 0.000 0.435 36 L N -0.568 120.642 121.223 -0.022 0.000 2.291 36 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 36 L C 2.700 179.552 176.870 -0.029 0.000 1.120 36 L CA 0.696 55.530 54.840 -0.011 0.000 0.799 36 L CB -0.520 41.558 42.059 0.032 0.000 0.925 36 L HN 0.221 nan 8.230 nan 0.000 0.446 37 A N 0.041 122.829 122.820 -0.054 0.000 1.970 37 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 37 A C 2.185 179.679 177.584 -0.149 0.000 1.170 37 A CA 0.796 52.802 52.037 -0.052 0.000 0.645 37 A CB -0.325 18.676 19.000 0.002 0.000 0.816 37 A HN 0.286 nan 8.150 nan 0.000 0.447 38 I N 0.560 120.961 120.570 -0.282 0.000 2.179 38 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 38 I C 3.000 179.020 176.117 -0.160 0.000 1.088 38 I CA 1.664 62.789 61.300 -0.291 0.000 1.357 38 I CB -0.361 37.406 38.000 -0.389 0.000 1.051 38 I HN 0.535 nan 8.210 nan 0.000 0.409 39 S N 1.632 117.258 115.700 -0.125 0.000 2.359 39 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 39 S C 2.285 176.843 174.600 -0.070 0.000 1.035 39 S CA 1.207 59.357 58.200 -0.083 0.000 1.018 39 S CB -0.658 62.506 63.200 -0.061 0.000 0.876 39 S HN 0.407 nan 8.310 nan 0.000 0.448 40 A N 1.701 124.490 122.820 -0.052 0.000 1.940 40 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 40 A C 2.444 180.008 177.584 -0.032 0.000 1.176 40 A CA 1.791 53.810 52.037 -0.030 0.000 0.631 40 A CB -1.822 17.183 19.000 0.008 0.000 0.814 40 A HN 0.743 nan 8.150 nan 0.000 0.446 41 G N -0.230 108.546 108.800 -0.039 0.000 2.408 41 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 41 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 41 G C 1.515 176.389 174.900 -0.043 0.000 1.150 41 G CA 1.005 46.092 45.100 -0.022 0.000 0.776 41 G HN 0.484 nan 8.290 nan 0.000 0.542 42 I N 0.251 120.778 120.570 -0.072 0.000 2.179 42 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 42 I C 3.018 179.049 176.117 -0.143 0.000 1.088 42 I CA 1.266 62.506 61.300 -0.100 0.000 1.357 42 I CB -0.231 37.716 38.000 -0.087 0.000 1.051 42 I HN 0.231 nan 8.210 nan 0.000 0.409 43 Q N 0.198 119.926 119.800 -0.120 0.000 2.119 43 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 43 Q C 2.299 178.185 176.000 -0.190 0.000 0.972 43 Q CA 1.169 56.887 55.803 -0.141 0.000 0.847 43 Q CB 0.076 28.753 28.738 -0.103 0.000 0.903 43 Q HN 0.435 nan 8.270 nan 0.000 0.433 44 I N 0.350 120.827 120.570 -0.155 0.000 2.315 44 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 44 I C 2.259 178.238 176.117 -0.229 0.000 1.117 44 I CA 1.408 62.595 61.300 -0.189 0.000 1.404 44 I CB -1.502 36.466 38.000 -0.055 0.000 1.071 44 I HN 0.258 nan 8.210 nan 0.000 0.419 45 G N 1.151 109.821 108.800 -0.216 0.000 2.422 45 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 45 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 45 G C 1.842 176.354 174.900 -0.646 0.000 1.146 45 G CA 0.348 45.151 45.100 -0.494 0.000 0.769 45 G HN 0.320 nan 8.290 nan 0.000 0.547 46 I N 1.348 121.658 120.570 -0.433 0.000 2.264 46 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 46 I C 3.247 179.203 176.117 -0.269 0.000 1.111 46 I CA 0.889 61.993 61.300 -0.326 0.000 1.382 46 I CB -0.097 37.757 38.000 -0.244 0.000 1.060 46 I HN 0.257 nan 8.210 nan 0.000 0.418 47 A N 0.328 122.898 122.820 -0.417 0.000 1.940 47 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 47 A C 2.108 179.387 177.584 -0.509 0.000 1.176 47 A CA 1.593 53.220 52.037 -0.684 0.000 0.631 47 A CB -0.819 17.245 19.000 -1.560 0.000 0.814 47 A HN 0.359 nan 8.150 nan 0.000 0.446 48 F N -0.154 119.615 119.950 -0.301 0.000 2.259 48 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 48 F C 2.426 178.358 175.800 0.221 0.000 1.088 48 F CA 0.817 58.907 58.000 0.150 0.000 1.358 48 F CB -0.376 38.821 39.000 0.328 0.000 1.040 48 F HN 0.025 nan 8.300 nan 0.000 0.505 49 V N -0.458 119.606 119.914 0.250 0.000 2.332 49 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 49 V C 2.294 178.564 176.094 0.293 0.000 1.055 49 V CA 1.725 64.164 62.300 0.231 0.000 1.038 49 V CB -0.844 31.000 31.823 0.036 0.000 0.651 49 V HN 0.252 nan 8.190 nan 0.000 0.450 50 F N 0.159 120.135 119.950 0.043 0.000 2.113 50 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 50 F C 2.401 178.261 175.800 0.099 0.000 1.103 50 F CA 1.568 59.581 58.000 0.023 0.000 1.248 50 F CB -1.101 37.866 39.000 -0.056 0.000 0.999 50 F HN 0.294 nan 8.300 nan 0.000 0.475 51 Y N 1.056 121.438 120.300 0.136 0.000 2.114 51 Y HA -0.315 4.235 4.550 -0.000 0.000 0.282 51 Y C 2.443 178.432 175.900 0.149 0.000 1.165 51 Y CA 2.828 60.981 58.100 0.088 0.000 1.148 51 Y CB -0.834 37.769 38.460 0.238 0.000 0.972 51 Y HN 0.052 nan 8.280 nan 0.000 0.504 52 T N -0.438 114.370 114.554 0.424 0.000 2.777 52 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 52 T C 2.061 176.839 174.700 0.129 0.000 1.040 52 T CA 1.520 63.797 62.100 0.294 0.000 1.141 52 T CB -0.763 68.309 68.868 0.340 0.000 0.868 52 T HN 0.209 nan 8.240 nan 0.000 0.444 53 V N 1.305 121.311 119.914 0.153 0.000 2.255 53 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 53 V C 2.670 178.784 176.094 0.033 0.000 1.051 53 V CA 1.504 63.870 62.300 0.110 0.000 1.018 53 V CB -0.711 31.213 31.823 0.168 0.000 0.641 53 V HN 0.302 nan 8.190 nan 0.000 0.445 54 V N 0.768 120.669 119.914 -0.022 0.000 2.490 54 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 54 V C 2.376 178.362 176.094 -0.180 0.000 1.061 54 V CA 2.337 64.564 62.300 -0.123 0.000 1.064 54 V CB -0.863 30.799 31.823 -0.268 0.000 0.670 54 V HN 0.845 nan 8.190 nan 0.000 0.461 55 T N -4.142 110.268 114.554 -0.240 0.000 3.086 55 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 55 T C 0.735 175.378 174.700 -0.095 0.000 1.074 55 T CA 0.060 62.016 62.100 -0.239 0.000 0.988 55 T CB -0.275 68.345 68.868 -0.414 0.000 0.988 55 T HN 0.332 nan 8.240 nan 0.000 0.530 56 T N 2.338 116.867 114.554 -0.040 0.000 2.870 56 T HA 0.469 4.819 4.350 -0.000 0.000 0.300 56 T C 1.377 176.093 174.700 0.027 0.000 0.989 56 T CA 0.700 62.810 62.100 0.017 0.000 1.139 56 T CB 0.454 69.345 68.868 0.039 0.000 0.920 56 T HN 0.690 nan 8.240 nan 0.000 0.537 57 G N 2.147 110.991 108.800 0.074 0.000 2.143 57 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.249 57 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.249 57 G C 0.612 175.582 174.900 0.115 0.000 0.981 57 G CA 0.074 45.255 45.100 0.134 0.000 0.665 57 G HN 1.073 nan 8.290 nan 0.000 0.528 58 A N 0.863 123.717 122.820 0.057 0.000 2.415 58 A HA 0.468 4.788 4.320 -0.000 0.000 0.248 58 A C 1.773 179.326 177.584 -0.052 0.000 1.299 58 A CA 1.067 53.077 52.037 -0.045 0.000 0.899 58 A CB -0.605 18.353 19.000 -0.071 0.000 0.997 58 A HN 0.975 nan 8.150 nan 0.000 0.506 59 H N -0.210 118.855 119.070 -0.007 0.000 2.353 59 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 59 H C 0.207 175.540 175.328 0.009 0.000 1.103 59 H CA 1.668 57.720 56.048 0.007 0.000 1.293 59 H CB -0.356 29.413 29.762 0.011 0.000 1.372 59 H HN 0.380 nan 8.280 nan 0.000 0.501 60 D N 0.455 120.566 120.400 -0.482 0.000 2.348 60 D HA 0.101 4.741 4.640 -0.000 0.000 0.211 60 D C 0.956 177.173 176.300 -0.138 0.000 0.998 60 D CA 0.114 53.958 54.000 -0.260 0.000 0.873 60 D CB 0.203 40.808 40.800 -0.325 0.000 0.925 60 D HN 0.369 nan 8.370 nan 0.000 0.524 61 M N 0.976 120.497 119.600 -0.131 0.000 2.228 61 M HA 0.226 4.706 4.480 -0.000 0.000 0.326 61 M C -2.095 174.184 176.300 -0.035 0.000 1.122 61 M CA -1.450 53.801 55.300 -0.081 0.000 1.161 61 M CB 0.335 32.880 32.600 -0.092 0.000 1.437 61 M HN -0.341 nan 8.290 nan 0.000 0.465 62 P HA -0.059 nan 4.420 nan 0.000 0.265 62 P C -0.071 177.254 177.300 0.043 0.000 1.193 62 P CA 0.159 63.274 63.100 0.024 0.000 0.765 62 P CB 0.246 31.955 31.700 0.014 0.000 0.823 63 Y N 3.508 123.791 120.300 -0.028 0.000 2.069 63 Y HA -0.285 4.265 4.550 -0.000 0.000 0.278 63 Y C 2.281 178.161 175.900 -0.033 0.000 1.175 63 Y CA 2.668 60.753 58.100 -0.026 0.000 1.134 63 Y CB -0.893 37.557 38.460 -0.016 0.000 0.965 63 Y HN 0.472 nan 8.280 nan 0.000 0.498 64 G N -0.939 107.920 108.800 0.098 0.000 2.408 64 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 64 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 64 G C 1.671 176.512 174.900 -0.098 0.000 1.150 64 G CA 1.081 46.179 45.100 -0.002 0.000 0.776 64 G HN 0.390 nan 8.290 nan 0.000 0.542 65 V N 1.088 120.958 119.914 -0.074 0.000 2.343 65 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 65 V C 3.160 179.171 176.094 -0.139 0.000 1.051 65 V CA 2.338 64.584 62.300 -0.090 0.000 1.036 65 V CB -0.865 30.919 31.823 -0.065 0.000 0.654 65 V HN 0.376 nan 8.190 nan 0.000 0.451 66 T N -0.313 114.139 114.554 -0.169 0.000 2.684 66 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 66 T C 2.012 176.552 174.700 -0.266 0.000 1.036 66 T CA 1.261 63.233 62.100 -0.214 0.000 1.148 66 T CB -0.229 68.513 68.868 -0.211 0.000 0.863 66 T HN 0.311 nan 8.240 nan 0.000 0.436 67 K N 0.885 121.099 120.400 -0.310 0.000 2.057 67 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 67 K C 2.271 178.765 176.600 -0.178 0.000 1.049 67 K CA 0.736 56.869 56.287 -0.257 0.000 0.931 67 K CB -0.856 31.432 32.500 -0.354 0.000 0.714 67 K HN 0.256 nan 8.250 nan 0.000 0.440 68 L N 1.383 122.504 121.223 -0.170 0.000 2.017 68 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 68 L C 2.126 178.906 176.870 -0.150 0.000 1.073 68 L CA 1.441 56.197 54.840 -0.139 0.000 0.745 68 L CB -0.547 41.447 42.059 -0.109 0.000 0.894 68 L HN 0.060 nan 8.230 nan 0.000 0.432 69 L N -0.678 120.443 121.223 -0.171 0.000 2.046 69 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 69 L C 2.538 179.256 176.870 -0.254 0.000 1.077 69 L CA 1.302 56.026 54.840 -0.193 0.000 0.747 69 L CB -1.371 40.576 42.059 -0.187 0.000 0.896 69 L HN 0.478 nan 8.230 nan 0.000 0.432 70 G N -0.396 108.220 108.800 -0.307 0.000 2.440 70 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 70 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 70 G C 1.577 176.459 174.900 -0.031 0.000 1.154 70 G CA 0.762 45.633 45.100 -0.382 0.000 0.767 70 G HN 0.494 nan 8.290 nan 0.000 0.552 71 G N 0.804 109.575 108.800 -0.048 0.000 2.418 71 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 71 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 71 G C 1.816 176.641 174.900 -0.125 0.000 1.158 71 G CA 0.768 45.794 45.100 -0.123 0.000 0.771 71 G HN 0.429 nan 8.290 nan 0.000 0.545 72 L N 0.583 121.722 121.223 -0.140 0.000 2.056 72 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 72 L C 3.401 180.174 176.870 -0.161 0.000 1.078 72 L CA 0.960 55.723 54.840 -0.129 0.000 0.749 72 L CB -0.373 41.612 42.059 -0.124 0.000 0.901 72 L HN 0.300 nan 8.230 nan 0.000 0.433 73 A N -0.326 122.306 122.820 -0.313 0.000 1.902 73 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 73 A C 2.148 179.566 177.584 -0.277 0.000 1.181 73 A CA 1.338 52.986 52.037 -0.647 0.000 0.623 73 A CB -0.860 17.299 19.000 -1.402 0.000 0.818 73 A HN 0.385 nan 8.150 nan 0.000 0.443 74 F N 1.943 121.732 119.950 -0.268 0.000 2.333 74 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 74 F C 2.645 178.351 175.800 -0.156 0.000 1.083 74 F CA 1.550 59.428 58.000 -0.203 0.000 1.395 74 F CB -0.105 38.692 39.000 -0.338 0.000 1.056 74 F HN 0.347 nan 8.300 nan 0.000 0.529 75 S N -0.063 115.670 115.700 0.056 0.000 2.442 75 S HA -0.219 4.251 4.470 -0.000 0.000 0.236 75 S C 2.051 176.657 174.600 0.009 0.000 1.007 75 S CA 1.061 59.286 58.200 0.042 0.000 0.965 75 S CB -1.039 62.167 63.200 0.010 0.000 0.773 75 S HN 0.418 nan 8.310 nan 0.000 0.504 76 L N 2.828 124.057 121.223 0.010 0.000 2.051 76 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 76 L C 2.339 179.163 176.870 -0.077 0.000 1.076 76 L CA 2.091 56.934 54.840 0.004 0.000 0.758 76 L CB -1.438 40.678 42.059 0.094 0.000 0.890 76 L HN 0.378 nan 8.230 nan 0.000 0.433 77 G N -0.742 107.950 108.800 -0.180 0.000 2.421 77 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 77 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 77 G C 1.534 176.374 174.900 -0.099 0.000 1.171 77 G CA 0.880 45.846 45.100 -0.223 0.000 0.775 77 G HN 0.409 nan 8.290 nan 0.000 0.543 78 L N 0.586 121.791 121.223 -0.029 0.000 2.217 78 L HA 0.252 4.592 4.340 -0.000 0.000 0.211 78 L C 2.610 179.478 176.870 -0.003 0.000 1.107 78 L CA 0.895 55.740 54.840 0.009 0.000 0.783 78 L CB -0.275 41.822 42.059 0.064 0.000 0.919 78 L HN 0.243 nan 8.230 nan 0.000 0.442 79 I N -1.279 119.286 120.570 -0.008 0.000 2.179 79 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 79 I C 2.283 178.390 176.117 -0.017 0.000 1.088 79 I CA 1.299 62.593 61.300 -0.008 0.000 1.357 79 I CB -0.283 37.714 38.000 -0.006 0.000 1.051 79 I HN 0.216 nan 8.210 nan 0.000 0.409 80 L N -0.228 120.975 121.223 -0.034 0.000 2.017 80 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 80 L C 2.595 179.448 176.870 -0.029 0.000 1.073 80 L CA 1.125 55.941 54.840 -0.040 0.000 0.745 80 L CB -0.633 41.387 42.059 -0.065 0.000 0.894 80 L HN 0.085 nan 8.230 nan 0.000 0.432 81 V N -0.719 119.178 119.914 -0.027 0.000 2.295 81 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 81 V C 2.380 178.478 176.094 0.006 0.000 1.049 81 V CA 1.651 63.945 62.300 -0.011 0.000 1.024 81 V CB -0.278 31.542 31.823 -0.006 0.000 0.648 81 V HN 0.196 nan 8.190 nan 0.000 0.447 82 V N -0.239 119.680 119.914 0.009 0.000 2.358 82 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 82 V C 2.128 178.235 176.094 0.022 0.000 1.047 82 V CA 2.084 64.398 62.300 0.023 0.000 1.035 82 V CB -0.434 31.398 31.823 0.016 0.000 0.658 82 V HN 0.442 nan 8.190 nan 0.000 0.452 83 I N 0.946 121.521 120.570 0.009 0.000 2.439 83 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 83 I C 2.462 178.582 176.117 0.004 0.000 1.139 83 I CA 1.853 63.157 61.300 0.007 0.000 1.438 83 I CB -0.555 37.445 38.000 -0.001 0.000 1.085 83 I HN 0.487 nan 8.210 nan 0.000 0.427 84 T N -2.112 112.441 114.554 -0.001 0.000 3.100 84 T HA 0.233 4.583 4.350 -0.000 0.000 0.253 84 T C 1.479 176.182 174.700 0.006 0.000 1.118 84 T CA 0.449 62.548 62.100 -0.003 0.000 1.058 84 T CB 0.306 69.166 68.868 -0.013 0.000 0.953 84 T HN 0.513 nan 8.240 nan 0.000 0.515 85 G N 0.758 109.567 108.800 0.015 0.000 2.149 85 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.235 85 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.235 85 G C 0.378 175.294 174.900 0.026 0.000 1.018 85 G CA -0.262 44.852 45.100 0.024 0.000 0.728 85 G HN 0.995 nan 8.290 nan 0.000 0.508 86 G N -0.563 108.249 108.800 0.019 0.000 2.594 86 G HA2 0.479 4.439 3.960 -0.000 0.000 0.243 86 G HA3 0.479 4.439 3.960 -0.000 0.000 0.243 86 G C 0.011 174.936 174.900 0.041 0.000 1.229 86 G CA -0.287 44.824 45.100 0.019 0.000 0.843 86 G HN 0.457 nan 8.290 nan 0.000 0.578 87 E N 0.354 120.584 120.200 0.050 0.000 2.073 87 E HA 0.238 4.588 4.350 -0.000 0.000 0.269 87 E C -1.091 175.572 176.600 0.106 0.000 0.917 87 E CA -0.642 55.808 56.400 0.084 0.000 0.757 87 E CB 1.942 31.703 29.700 0.101 0.000 1.111 87 E HN 0.180 nan 8.360 nan 0.000 0.410 88 L N 4.380 125.674 121.223 0.119 0.000 2.298 88 L HA 0.294 4.634 4.340 -0.000 0.000 0.284 88 L C -0.606 176.390 176.870 0.210 0.000 1.013 88 L CA -0.713 54.224 54.840 0.161 0.000 0.824 88 L CB 0.581 42.716 42.059 0.127 0.000 1.221 88 L HN 0.458 nan 8.230 nan 0.000 0.418 89 F N 4.908 124.927 119.950 0.115 0.000 2.411 89 F HA 0.119 4.646 4.527 -0.000 0.000 0.305 89 F C 0.394 176.219 175.800 0.041 0.000 1.244 89 F CA 1.025 59.074 58.000 0.081 0.000 0.927 89 F CB -0.258 38.799 39.000 0.096 0.000 1.229 89 F HN 0.616 nan 8.300 nan 0.000 0.612 90 T N 2.961 117.411 114.554 -0.173 0.000 4.667 90 T HA 0.191 4.541 4.350 -0.000 0.000 0.229 90 T C -0.698 173.924 174.700 -0.130 0.000 0.931 90 T CA -0.286 61.739 62.100 -0.125 0.000 1.277 90 T CB -0.418 68.533 68.868 0.139 0.000 0.815 90 T HN 0.318 nan 8.240 nan 0.000 0.534 91 S N 1.381 116.981 115.700 -0.167 0.000 2.612 91 S HA 0.530 4.999 4.470 -0.000 0.000 0.167 91 S C -1.042 173.572 174.600 0.023 0.000 0.961 91 S CA -0.286 57.694 58.200 -0.366 0.000 1.085 91 S CB 0.721 63.547 63.200 -0.624 0.000 1.477 91 S HN 0.485 nan 8.310 nan 0.000 0.413 92 S N 1.659 117.521 115.700 0.269 0.000 2.232 92 S HA 0.099 4.569 4.470 -0.000 0.000 0.288 92 S C -0.640 174.121 174.600 0.268 0.000 0.681 92 S CA -0.028 58.267 58.200 0.158 0.000 0.814 92 S CB 0.300 63.494 63.200 -0.010 0.000 1.227 92 S HN 0.843 nan 8.310 nan 0.000 0.439 93 V N 6.358 126.335 119.914 0.105 0.000 3.337 93 V HA 0.500 4.620 4.120 -0.000 0.000 0.307 93 V C 0.543 176.620 176.094 -0.027 0.000 1.505 93 V CA 0.689 63.017 62.300 0.046 0.000 1.072 93 V CB 0.272 32.129 31.823 0.057 0.000 0.929 93 V HN 1.512 nan 8.190 nan 0.000 0.455 94 L N 0.858 122.027 121.223 -0.091 0.000 3.981 94 L HA -0.121 4.219 4.340 -0.000 0.000 0.403 94 L C 0.127 176.944 176.870 -0.088 0.000 1.192 94 L CA 0.790 55.545 54.840 -0.142 0.000 0.910 94 L CB -1.206 40.770 42.059 -0.138 0.000 2.088 94 L HN 0.447 nan 8.230 nan 0.000 0.769 95 I N 0.132 120.669 120.570 -0.054 0.000 4.803 95 I HA -0.335 3.835 4.170 -0.000 0.000 0.126 95 I C 1.162 177.264 176.117 -0.024 0.000 1.178 95 I CA 1.523 62.810 61.300 -0.022 0.000 2.663 95 I CB -0.712 37.276 38.000 -0.020 0.000 1.913 95 I HN 0.807 nan 8.210 nan 0.000 0.326 96 L N 4.958 126.169 121.223 -0.021 0.000 6.706 96 L HA -0.341 3.999 4.340 -0.000 0.000 0.053 96 L C 0.926 177.766 176.870 -0.051 0.000 1.950 96 L CA 2.951 57.770 54.840 -0.035 0.000 1.620 96 L CB -0.969 41.076 42.059 -0.023 0.000 2.781 96 L HN 0.743 nan 8.230 nan 0.000 1.068 97 V N -1.559 118.331 119.914 -0.039 0.000 3.140 97 V HA 0.723 4.843 4.120 -0.000 0.000 0.379 97 V C 1.179 177.272 176.094 -0.000 0.000 1.296 97 V CA 0.539 62.825 62.300 -0.024 0.000 1.351 97 V CB -0.858 30.965 31.823 -0.002 0.000 1.311 97 V HN 2.275 nan 8.190 nan 0.000 0.508 98 A N -0.014 122.797 122.820 -0.016 0.000 2.847 98 A HA -0.257 4.063 4.320 -0.000 0.000 0.263 98 A C 0.781 178.369 177.584 0.007 0.000 1.391 98 A CA 1.033 53.065 52.037 -0.009 0.000 0.866 98 A CB -1.927 17.073 19.000 0.001 0.000 1.057 98 A HN 0.979 nan 8.150 nan 0.000 0.673 99 K N -3.949 116.455 120.400 0.007 0.000 4.387 99 K HA -0.084 4.236 4.320 -0.000 0.000 0.290 99 K C 0.816 177.429 176.600 0.021 0.000 0.936 99 K CA 1.452 57.746 56.287 0.012 0.000 0.890 99 K CB -2.606 29.902 32.500 0.013 0.000 1.617 99 K HN 2.377 nan 8.250 nan 0.000 0.437 100 A N 0.124 122.960 122.820 0.027 0.000 2.860 100 A HA -0.255 4.065 4.320 -0.000 0.000 0.267 100 A C 0.717 178.329 177.584 0.046 0.000 1.421 100 A CA 2.015 54.074 52.037 0.036 0.000 0.831 100 A CB -1.831 17.187 19.000 0.029 0.000 1.041 100 A HN 1.972 nan 8.150 nan 0.000 0.623 101 S N -3.213 112.516 115.700 0.049 0.000 3.608 101 S HA 0.285 4.754 4.470 -0.000 0.000 0.382 101 S C 1.350 175.980 174.600 0.050 0.000 0.945 101 S CA 1.909 60.144 58.200 0.058 0.000 1.256 101 S CB -1.393 61.860 63.200 0.088 0.000 0.913 101 S HN 2.917 nan 8.310 nan 0.000 0.518 102 G N 0.379 109.201 108.800 0.037 0.000 2.348 102 G HA2 0.537 4.497 3.960 -0.000 0.000 0.296 102 G HA3 0.537 4.497 3.960 -0.000 0.000 0.296 102 G C -0.063 174.854 174.900 0.029 0.000 1.258 102 G CA 0.518 45.639 45.100 0.036 0.000 0.868 102 G HN 0.929 nan 8.290 nan 0.000 0.488 103 K N -2.364 118.053 120.400 0.029 0.000 3.571 103 K HA -0.210 4.110 4.320 -0.000 0.000 0.275 103 K C -0.103 176.513 176.600 0.027 0.000 1.034 103 K CA 1.956 58.258 56.287 0.026 0.000 1.116 103 K CB -0.548 31.965 32.500 0.022 0.000 1.386 103 K HN 0.952 nan 8.250 nan 0.000 0.466 104 I N -0.482 120.106 120.570 0.029 0.000 2.800 104 I HA 0.356 4.526 4.170 -0.000 0.000 0.294 104 I C -1.688 174.449 176.117 0.034 0.000 1.538 104 I CA -0.155 61.164 61.300 0.032 0.000 1.010 104 I CB 2.094 40.109 38.000 0.025 0.000 1.381 104 I HN 0.171 nan 8.210 nan 0.000 0.462 105 S N 3.663 119.398 115.700 0.059 0.000 2.558 105 S HA 0.560 5.030 4.470 -0.000 0.000 0.277 105 S C -0.641 174.075 174.600 0.193 0.000 1.143 105 S CA 0.271 58.517 58.200 0.077 0.000 0.865 105 S CB 0.599 63.867 63.200 0.113 0.000 1.102 105 S HN 0.755 nan 8.310 nan 0.000 0.454 106 W N 2.259 123.504 121.300 -0.091 0.000 1.739 106 W HA -0.367 4.293 4.660 -0.000 0.000 0.293 106 W C 1.926 178.406 176.519 -0.066 0.000 1.858 106 W CA 1.947 59.237 57.345 -0.091 0.000 2.194 106 W CB -1.265 28.157 29.460 -0.064 0.000 0.951 106 W HN 0.695 nan 8.180 nan 0.000 0.448 107 K N -0.442 120.112 120.400 0.257 0.000 2.071 107 K HA -0.266 4.054 4.320 -0.000 0.000 0.217 107 K C 1.666 178.317 176.600 0.083 0.000 1.054 107 K CA 2.252 58.625 56.287 0.143 0.000 0.937 107 K CB -0.994 31.563 32.500 0.096 0.000 0.719 107 K HN 0.412 nan 8.250 nan 0.000 0.454 108 E N 0.724 120.956 120.200 0.053 0.000 2.170 108 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 108 E C 1.931 178.520 176.600 -0.018 0.000 0.981 108 E CA 0.041 56.457 56.400 0.025 0.000 0.830 108 E CB -0.015 29.698 29.700 0.022 0.000 0.775 108 E HN 0.121 nan 8.360 nan 0.000 0.470 109 L N 1.081 122.253 121.223 -0.086 0.000 1.944 109 L HA -0.187 4.153 4.340 -0.000 0.000 0.218 109 L C 2.383 179.112 176.870 -0.234 0.000 1.075 109 L CA 1.633 56.325 54.840 -0.247 0.000 0.767 109 L CB -1.170 40.624 42.059 -0.442 0.000 0.890 109 L HN 0.010 nan 8.230 nan 0.000 0.434 110 V N 0.650 120.455 119.914 -0.180 0.000 2.324 110 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 110 V C 2.831 179.000 176.094 0.125 0.000 1.060 110 V CA 2.113 64.421 62.300 0.014 0.000 1.042 110 V CB -0.825 31.047 31.823 0.083 0.000 0.650 110 V HN 0.541 nan 8.190 nan 0.000 0.450 111 R N 1.446 121.993 120.500 0.078 0.000 2.096 111 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 111 R C 2.009 178.385 176.300 0.127 0.000 1.139 111 R CA 2.486 58.639 56.100 0.089 0.000 0.952 111 R CB -1.069 29.267 30.300 0.060 0.000 0.854 111 R HN 0.636 nan 8.270 nan 0.000 0.436 112 N N -0.490 118.277 118.700 0.111 0.000 2.084 112 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 112 N C 1.365 177.065 175.510 0.316 0.000 1.030 112 N CA 1.638 54.783 53.050 0.159 0.000 0.849 112 N CB -0.508 38.029 38.487 0.083 0.000 1.012 112 N HN 0.278 nan 8.380 nan 0.000 0.423 113 W N 1.333 122.704 121.300 0.117 0.000 2.321 113 W HA -0.096 4.564 4.660 -0.000 0.000 0.306 113 W C 2.400 179.064 176.519 0.241 0.000 1.217 113 W CA 1.738 59.212 57.345 0.214 0.000 1.257 113 W CB -1.206 28.358 29.460 0.172 0.000 1.145 113 W HN 0.100 nan 8.180 nan 0.000 0.509 114 T N 0.158 114.943 114.554 0.385 0.000 2.708 114 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 114 T C 2.001 176.886 174.700 0.307 0.000 1.037 114 T CA 1.956 64.209 62.100 0.255 0.000 1.146 114 T CB -0.730 68.227 68.868 0.149 0.000 0.865 114 T HN -0.117 nan 8.240 nan 0.000 0.435 115 V N 1.174 121.260 119.914 0.287 0.000 2.332 115 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 115 V C 2.629 178.975 176.094 0.421 0.000 1.055 115 V CA 1.412 63.907 62.300 0.324 0.000 1.038 115 V CB -0.682 31.282 31.823 0.236 0.000 0.651 115 V HN 0.313 nan 8.190 nan 0.000 0.450 116 V N -1.427 118.714 119.914 0.379 0.000 2.323 116 V HA -0.250 3.870 4.120 -0.000 0.000 0.244 116 V C 2.163 178.449 176.094 0.321 0.000 1.041 116 V CA 2.128 64.633 62.300 0.342 0.000 1.025 116 V CB -0.729 31.318 31.823 0.374 0.000 0.656 116 V HN 0.583 nan 8.190 nan 0.000 0.451 117 Y N 0.003 120.414 120.300 0.184 0.000 2.128 117 Y HA -0.314 4.235 4.550 -0.000 0.000 0.284 117 Y C 2.299 178.260 175.900 0.102 0.000 1.154 117 Y CA 2.196 60.285 58.100 -0.019 0.000 1.149 117 Y CB -0.468 37.837 38.460 -0.259 0.000 0.976 117 Y HN 0.278 nan 8.280 nan 0.000 0.505 118 F N 0.233 120.301 119.950 0.196 0.000 2.146 118 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 118 F C 2.350 178.259 175.800 0.183 0.000 1.096 118 F CA 1.609 59.713 58.000 0.172 0.000 1.275 118 F CB -1.003 38.126 39.000 0.215 0.000 1.008 118 F HN 0.033 nan 8.300 nan 0.000 0.480 119 G N 0.413 109.305 108.800 0.154 0.000 2.446 119 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.217 119 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.217 119 G C 1.616 176.362 174.900 -0.257 0.000 1.168 119 G CA 1.074 46.032 45.100 -0.237 0.000 0.771 119 G HN 0.343 nan 8.290 nan 0.000 0.551 120 N N 0.216 118.844 118.700 -0.120 0.000 2.104 120 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 120 N C 2.060 177.482 175.510 -0.147 0.000 1.024 120 N CA 1.106 54.088 53.050 -0.112 0.000 0.853 120 N CB -0.469 37.969 38.487 -0.081 0.000 1.008 120 N HN 0.320 nan 8.380 nan 0.000 0.424 121 L N 0.686 121.786 121.223 -0.205 0.000 2.056 121 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 121 L C 2.158 178.941 176.870 -0.145 0.000 1.078 121 L CA 1.523 56.269 54.840 -0.157 0.000 0.749 121 L CB -0.840 41.142 42.059 -0.129 0.000 0.901 121 L HN 0.121 nan 8.230 nan 0.000 0.433 122 C N 0.228 119.355 119.300 -0.288 0.000 2.432 122 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 122 C C 2.801 177.709 174.990 -0.138 0.000 1.249 122 C CA 0.777 59.639 59.018 -0.260 0.000 1.725 122 C CB -1.965 25.528 27.740 -0.413 0.000 2.028 122 C HN 0.767 nan 8.230 nan 0.000 0.477 123 G N 0.069 108.772 108.800 -0.162 0.000 2.418 123 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 123 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 123 G C 1.806 176.701 174.900 -0.009 0.000 1.158 123 G CA 1.244 46.287 45.100 -0.096 0.000 0.771 123 G HN 0.548 nan 8.290 nan 0.000 0.545 124 S N 0.478 116.191 115.700 0.021 0.000 2.359 124 S HA -0.090 4.380 4.470 -0.000 0.000 0.224 124 S C 2.261 176.967 174.600 0.175 0.000 1.035 124 S CA 0.896 59.176 58.200 0.134 0.000 1.018 124 S CB -0.149 63.134 63.200 0.138 0.000 0.876 124 S HN 0.216 nan 8.310 nan 0.000 0.448 125 I N 1.540 122.175 120.570 0.109 0.000 2.315 125 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 125 I C 2.078 178.330 176.117 0.226 0.000 1.117 125 I CA 0.873 62.252 61.300 0.131 0.000 1.404 125 I CB -1.284 36.805 38.000 0.148 0.000 1.071 125 I HN 0.271 nan 8.210 nan 0.000 0.419 126 I N 0.131 120.809 120.570 0.179 0.000 2.208 126 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 126 I C 2.497 178.724 176.117 0.182 0.000 1.097 126 I CA 1.121 62.529 61.300 0.180 0.000 1.363 126 I CB -0.288 37.752 38.000 0.066 0.000 1.051 126 I HN 0.185 nan 8.210 nan 0.000 0.413 127 L N 0.247 121.564 121.223 0.158 0.000 2.093 127 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 127 L C 2.363 179.407 176.870 0.289 0.000 1.085 127 L CA 1.621 56.562 54.840 0.169 0.000 0.755 127 L CB -0.401 41.703 42.059 0.075 0.000 0.904 127 L HN -0.031 nan 8.230 nan 0.000 0.435 128 V N -0.642 119.434 119.914 0.271 0.000 2.287 128 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 128 V C 2.331 178.387 176.094 -0.063 0.000 1.053 128 V CA 2.141 64.461 62.300 0.034 0.000 1.027 128 V CB -0.755 30.911 31.823 -0.261 0.000 0.646 128 V HN 0.330 nan 8.190 nan 0.000 0.447 129 F N -0.305 119.676 119.950 0.053 0.000 2.134 129 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 129 F C 2.172 177.967 175.800 -0.008 0.000 1.097 129 F CA 1.619 59.616 58.000 -0.005 0.000 1.264 129 F CB -0.585 38.405 39.000 -0.016 0.000 1.001 129 F HN 0.066 nan 8.300 nan 0.000 0.479 130 I N -1.003 119.684 120.570 0.194 0.000 2.252 130 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 130 I C 2.344 178.512 176.117 0.085 0.000 1.102 130 I CA 0.912 62.277 61.300 0.107 0.000 1.385 130 I CB -0.337 37.709 38.000 0.076 0.000 1.064 130 I HN 0.091 nan 8.210 nan 0.000 0.414 131 M N 0.060 119.731 119.600 0.119 0.000 2.175 131 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 131 M C 2.415 178.782 176.300 0.112 0.000 1.063 131 M CA 1.704 57.080 55.300 0.127 0.000 1.119 131 M CB -0.980 31.763 32.600 0.238 0.000 1.377 131 M HN 0.247 nan 8.290 nan 0.000 0.415 132 L N -0.340 120.937 121.223 0.090 0.000 2.083 132 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 132 L C 2.599 179.516 176.870 0.078 0.000 1.083 132 L CA 1.159 56.065 54.840 0.110 0.000 0.752 132 L CB -0.879 41.151 42.059 -0.049 0.000 0.899 132 L HN 0.256 nan 8.230 nan 0.000 0.433 133 A N -0.080 122.757 122.820 0.028 0.000 2.015 133 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 133 A C 2.377 179.946 177.584 -0.025 0.000 1.163 133 A CA 1.769 53.804 52.037 -0.003 0.000 0.646 133 A CB -0.803 18.198 19.000 0.001 0.000 0.806 133 A HN 0.528 nan 8.150 nan 0.000 0.448 134 T N -3.362 111.180 114.554 -0.021 0.000 3.007 134 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 134 T C 1.006 175.621 174.700 -0.142 0.000 1.107 134 T CA 0.816 62.881 62.100 -0.058 0.000 1.118 134 T CB -0.468 68.378 68.868 -0.036 0.000 0.889 134 T HN 0.592 nan 8.240 nan 0.000 0.506 135 R N 0.383 120.755 120.500 -0.214 0.000 3.863 135 R HA -0.258 4.082 4.340 -0.000 0.000 0.313 135 R C 1.398 177.308 176.300 -0.650 0.000 1.202 135 R CA 0.897 56.624 56.100 -0.621 0.000 0.852 135 R CB -2.154 27.844 30.300 -0.504 0.000 1.292 135 R HN 0.643 nan 8.270 nan 0.000 0.519 136 Q N 0.764 120.386 119.800 -0.296 0.000 2.234 136 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 136 Q C 1.693 177.610 176.000 -0.137 0.000 0.980 136 Q CA 2.122 57.829 55.803 -0.159 0.000 0.869 136 Q CB -0.133 28.591 28.738 -0.022 0.000 0.912 136 Q HN 0.665 nan 8.270 nan 0.000 0.436 137 F N -1.312 118.625 119.950 -0.021 0.000 2.408 137 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 137 F C 1.594 177.430 175.800 0.060 0.000 1.090 137 F CA 0.525 58.508 58.000 -0.028 0.000 1.427 137 F CB -0.479 38.422 39.000 -0.165 0.000 1.070 137 F HN 0.041 nan 8.300 nan 0.000 0.549 138 M N 0.271 119.709 119.600 -0.270 0.000 2.562 138 M HA 0.035 4.515 4.480 -0.000 0.000 0.257 138 M C 0.642 176.954 176.300 0.019 0.000 1.099 138 M CA 0.538 55.830 55.300 -0.014 0.000 1.099 138 M CB -0.973 31.507 32.600 -0.200 0.000 1.427 138 M HN 0.103 nan 8.290 nan 0.000 0.489 139 E N 1.508 121.701 120.200 -0.012 0.000 2.436 139 E HA -0.070 4.280 4.350 -0.000 0.000 0.262 139 E C 0.189 176.800 176.600 0.020 0.000 1.063 139 E CA 0.443 56.840 56.400 -0.004 0.000 0.944 139 E CB 0.219 29.917 29.700 -0.002 0.000 0.950 139 E HN 0.175 nan 8.360 nan 0.000 0.444 140 D N 0.969 121.371 120.400 0.004 0.000 2.716 140 D HA -0.180 4.460 4.640 -0.000 0.000 0.239 140 D C 0.563 176.855 176.300 -0.014 0.000 1.125 140 D CA 1.636 55.637 54.000 0.003 0.000 0.681 140 D CB -1.324 39.486 40.800 0.017 0.000 1.070 140 D HN 0.798 nan 8.370 nan 0.000 0.432 141 G N -0.712 108.073 108.800 -0.026 0.000 2.225 141 G HA2 0.057 4.017 3.960 -0.000 0.000 0.267 141 G HA3 0.057 4.017 3.960 -0.000 0.000 0.267 141 G C 1.500 176.333 174.900 -0.111 0.000 1.024 141 G CA 0.954 46.019 45.100 -0.057 0.000 0.784 141 G HN 1.791 nan 8.290 nan 0.000 0.507 142 G N -1.921 106.847 108.800 -0.053 0.000 2.176 142 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 142 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 142 G C 1.141 176.020 174.900 -0.035 0.000 0.979 142 G CA 1.197 46.254 45.100 -0.071 0.000 0.641 142 G HN 0.802 nan 8.290 nan 0.000 0.530 143 Q N -0.285 119.500 119.800 -0.025 0.000 2.224 143 Q HA 0.092 4.432 4.340 -0.000 0.000 0.203 143 Q C 2.702 178.747 176.000 0.074 0.000 0.970 143 Q CA 1.362 57.169 55.803 0.006 0.000 0.865 143 Q CB -0.102 28.637 28.738 0.000 0.000 0.922 143 Q HN 0.707 nan 8.270 nan 0.000 0.445 144 L N 0.111 121.394 121.223 0.100 0.000 2.017 144 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 144 L C 2.147 179.115 176.870 0.163 0.000 1.073 144 L CA 1.721 56.634 54.840 0.122 0.000 0.745 144 L CB -0.675 41.450 42.059 0.109 0.000 0.894 144 L HN 0.258 nan 8.230 nan 0.000 0.432 145 G N -0.312 108.642 108.800 0.258 0.000 2.418 145 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 145 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 145 G C 1.550 176.555 174.900 0.175 0.000 1.158 145 G CA 0.896 46.142 45.100 0.242 0.000 0.771 145 G HN 0.359 nan 8.290 nan 0.000 0.545 146 L N 0.434 121.793 121.223 0.227 0.000 2.042 146 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 146 L C 2.732 179.678 176.870 0.126 0.000 1.076 146 L CA 1.517 56.447 54.840 0.149 0.000 0.749 146 L CB -0.454 41.666 42.059 0.101 0.000 0.893 146 L HN 0.265 nan 8.230 nan 0.000 0.432 147 N N 0.271 119.039 118.700 0.113 0.000 2.142 147 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 147 N C 1.789 177.364 175.510 0.109 0.000 1.023 147 N CA 1.589 54.705 53.050 0.111 0.000 0.852 147 N CB -0.068 38.479 38.487 0.101 0.000 0.998 147 N HN 0.262 nan 8.380 nan 0.000 0.424 148 A N 0.555 123.427 122.820 0.087 0.000 1.908 148 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 148 A C 2.330 179.901 177.584 -0.022 0.000 1.181 148 A CA 1.558 53.618 52.037 0.038 0.000 0.627 148 A CB -0.577 18.431 19.000 0.013 0.000 0.818 148 A HN 0.409 nan 8.150 nan 0.000 0.445 149 M N -0.783 118.801 119.600 -0.027 0.000 2.099 149 M HA -0.118 4.361 4.480 -0.000 0.000 0.262 149 M C 2.584 178.949 176.300 0.108 0.000 1.067 149 M CA 1.383 56.664 55.300 -0.031 0.000 1.124 149 M CB -0.453 32.041 32.600 -0.177 0.000 1.353 149 M HN 0.481 nan 8.290 nan 0.000 0.410 150 A N 0.651 123.573 122.820 0.169 0.000 1.940 150 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 150 A C 2.053 179.730 177.584 0.155 0.000 1.176 150 A CA 1.500 53.651 52.037 0.189 0.000 0.631 150 A CB -0.922 18.182 19.000 0.172 0.000 0.814 150 A HN 0.450 nan 8.150 nan 0.000 0.446 151 I N -0.311 120.331 120.570 0.120 0.000 2.226 151 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 151 I C 2.647 178.804 176.117 0.067 0.000 1.100 151 I CA 1.581 62.952 61.300 0.119 0.000 1.374 151 I CB -0.175 37.896 38.000 0.118 0.000 1.057 151 I HN 0.235 nan 8.210 nan 0.000 0.413 152 S N -0.173 115.512 115.700 -0.024 0.000 2.387 152 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 152 S C 1.915 176.498 174.600 -0.029 0.000 1.026 152 S CA 0.943 59.087 58.200 -0.094 0.000 0.972 152 S CB -0.206 62.868 63.200 -0.211 0.000 0.814 152 S HN 0.435 nan 8.310 nan 0.000 0.477 153 Q N 0.324 120.156 119.800 0.053 0.000 2.096 153 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 153 Q C 2.045 178.125 176.000 0.134 0.000 0.982 153 Q CA 1.371 57.233 55.803 0.098 0.000 0.850 153 Q CB -0.293 28.562 28.738 0.195 0.000 0.901 153 Q HN 0.640 nan 8.270 nan 0.000 0.422 154 H N 0.860 119.978 119.070 0.080 0.000 2.489 154 H HA -0.053 4.503 4.556 -0.000 0.000 0.293 154 H C 1.213 176.508 175.328 -0.055 0.000 1.066 154 H CA 1.050 57.148 56.048 0.085 0.000 1.305 154 H CB 0.394 30.230 29.762 0.123 0.000 1.386 154 H HN 0.119 nan 8.280 nan 0.000 0.551 155 K N 0.265 120.633 120.400 -0.053 0.000 2.432 155 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 155 K C 1.513 177.900 176.600 -0.355 0.000 1.038 155 K CA 0.211 56.409 56.287 -0.147 0.000 0.986 155 K CB 0.427 32.954 32.500 0.045 0.000 0.782 155 K HN 0.296 nan 8.250 nan 0.000 0.485 156 L N 0.329 121.324 121.223 -0.380 0.000 2.667 156 L HA 0.091 4.431 4.340 -0.000 0.000 0.232 156 L C 0.517 176.978 176.870 -0.681 0.000 1.138 156 L CA 0.078 54.647 54.840 -0.453 0.000 0.921 156 L CB 0.127 41.911 42.059 -0.458 0.000 1.180 156 L HN 0.241 nan 8.230 nan 0.000 0.487 157 H N -1.668 117.200 119.070 -0.337 0.000 2.575 157 H HA 0.283 4.839 4.556 -0.000 0.000 0.256 157 H C -0.082 175.153 175.328 -0.156 0.000 1.162 157 H CA -0.348 55.581 56.048 -0.199 0.000 0.969 157 H CB 0.393 30.067 29.762 -0.146 0.000 1.796 157 H HN 0.184 nan 8.280 nan 0.000 0.607 158 H N 1.343 120.429 119.070 0.028 0.000 2.547 158 H HA 0.121 4.677 4.556 -0.000 0.000 0.362 158 H C 1.116 176.483 175.328 0.064 0.000 1.181 158 H CA -0.029 56.039 56.048 0.033 0.000 1.376 158 H CB 1.023 30.793 29.762 0.014 0.000 1.488 158 H HN 0.207 nan 8.280 nan 0.000 0.583 159 T N -1.693 112.991 114.554 0.216 0.000 2.788 159 T HA 0.017 4.367 4.350 -0.000 0.000 0.287 159 T C 1.403 176.231 174.700 0.213 0.000 1.007 159 T CA -0.596 61.617 62.100 0.188 0.000 1.005 159 T CB 0.580 69.541 68.868 0.154 0.000 1.012 159 T HN 0.450 nan 8.240 nan 0.000 0.530 160 F N 0.988 120.988 119.950 0.083 0.000 2.095 160 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 160 F C 2.051 177.911 175.800 0.099 0.000 1.104 160 F CA 1.492 59.540 58.000 0.081 0.000 1.232 160 F CB -0.510 38.512 39.000 0.038 0.000 0.987 160 F HN 0.508 nan 8.300 nan 0.000 0.475 161 L N 0.728 122.144 121.223 0.322 0.000 2.042 161 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 161 L C 2.467 179.433 176.870 0.160 0.000 1.076 161 L CA 2.277 57.249 54.840 0.221 0.000 0.749 161 L CB -1.310 40.840 42.059 0.152 0.000 0.893 161 L HN 0.451 nan 8.230 nan 0.000 0.432 162 Q N -0.807 119.057 119.800 0.107 0.000 2.050 162 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 162 Q C 2.122 178.082 176.000 -0.067 0.000 0.980 162 Q CA 1.980 57.801 55.803 0.030 0.000 0.840 162 Q CB -0.246 28.516 28.738 0.039 0.000 0.898 162 Q HN 0.633 nan 8.270 nan 0.000 0.424 163 A N 0.296 123.083 122.820 -0.055 0.000 1.902 163 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 163 A C 1.869 179.386 177.584 -0.111 0.000 1.181 163 A CA 1.273 53.250 52.037 -0.100 0.000 0.623 163 A CB -1.000 17.991 19.000 -0.014 0.000 0.818 163 A HN 0.642 nan 8.150 nan 0.000 0.443 164 F N 1.061 120.856 119.950 -0.259 0.000 2.095 164 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 164 F C 2.498 178.211 175.800 -0.145 0.000 1.104 164 F CA 1.570 59.438 58.000 -0.219 0.000 1.232 164 F CB -0.398 38.495 39.000 -0.180 0.000 0.987 164 F HN 0.242 nan 8.300 nan 0.000 0.475 165 A N 0.605 123.444 122.820 0.031 0.000 1.933 165 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 165 A C 2.260 179.690 177.584 -0.256 0.000 1.175 165 A CA 1.725 53.706 52.037 -0.095 0.000 0.628 165 A CB -1.194 17.827 19.000 0.035 0.000 0.814 165 A HN 0.525 nan 8.150 nan 0.000 0.444 166 L N -0.779 120.326 121.223 -0.197 0.000 2.083 166 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 166 L C 2.789 179.518 176.870 -0.234 0.000 1.083 166 L CA 1.074 55.811 54.840 -0.172 0.000 0.752 166 L CB -0.674 41.338 42.059 -0.078 0.000 0.899 166 L HN 0.490 nan 8.230 nan 0.000 0.433 167 G N -0.059 108.578 108.800 -0.271 0.000 2.408 167 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 167 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 167 G C 1.543 176.204 174.900 -0.399 0.000 1.150 167 G CA 0.517 45.438 45.100 -0.297 0.000 0.776 167 G HN 0.204 nan 8.290 nan 0.000 0.542 168 L N 0.461 121.369 121.223 -0.526 0.000 2.017 168 L HA 0.031 4.370 4.340 -0.000 0.000 0.208 168 L C 2.554 179.180 176.870 -0.406 0.000 1.073 168 L CA 1.733 56.279 54.840 -0.490 0.000 0.745 168 L CB -0.542 41.185 42.059 -0.553 0.000 0.894 168 L HN 0.085 nan 8.230 nan 0.000 0.432 169 M N -1.029 118.254 119.600 -0.529 0.000 2.175 169 M HA -0.202 4.278 4.480 -0.000 0.000 0.264 169 M C 2.616 178.597 176.300 -0.532 0.000 1.063 169 M CA 1.679 56.554 55.300 -0.709 0.000 1.119 169 M CB -2.010 29.666 32.600 -1.540 0.000 1.377 169 M HN 0.634 nan 8.290 nan 0.000 0.415 170 C N 1.320 120.362 119.300 -0.430 0.000 2.388 170 C HA -0.207 4.253 4.460 -0.000 0.000 0.277 170 C C 2.589 177.341 174.990 -0.397 0.000 1.210 170 C CA 1.717 60.512 59.018 -0.372 0.000 1.743 170 C CB -1.181 26.327 27.740 -0.385 0.000 2.047 170 C HN 0.568 nan 8.230 nan 0.000 0.458 171 N N 0.329 118.837 118.700 -0.320 0.000 2.381 171 N HA 0.029 4.769 4.740 -0.000 0.000 0.182 171 N C 1.515 176.891 175.510 -0.222 0.000 1.025 171 N CA 1.107 54.003 53.050 -0.257 0.000 0.888 171 N CB -0.484 37.859 38.487 -0.240 0.000 0.965 171 N HN 0.661 nan 8.380 nan 0.000 0.438 172 I N -0.063 120.396 120.570 -0.185 0.000 2.163 172 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 172 I C 1.840 177.907 176.117 -0.084 0.000 1.085 172 I CA 0.740 61.978 61.300 -0.102 0.000 1.347 172 I CB -0.108 37.852 38.000 -0.066 0.000 1.044 172 I HN 0.174 nan 8.210 nan 0.000 0.408 173 L N -0.033 121.157 121.223 -0.055 0.000 2.056 173 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 173 L C 2.601 179.462 176.870 -0.016 0.000 1.078 173 L CA 1.580 56.441 54.840 0.036 0.000 0.749 173 L CB -1.004 41.172 42.059 0.195 0.000 0.901 173 L HN 0.132 nan 8.230 nan 0.000 0.433 174 V N -0.925 118.925 119.914 -0.107 0.000 2.295 174 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 174 V C 2.705 178.685 176.094 -0.191 0.000 1.049 174 V CA 1.598 63.836 62.300 -0.103 0.000 1.024 174 V CB -0.522 31.222 31.823 -0.132 0.000 0.648 174 V HN 0.481 nan 8.190 nan 0.000 0.447 175 C N -0.455 118.638 119.300 -0.345 0.000 2.440 175 C HA -0.078 4.382 4.460 -0.000 0.000 0.278 175 C C 2.655 177.246 174.990 -0.664 0.000 1.295 175 C CA 0.681 59.288 59.018 -0.686 0.000 1.738 175 C CB -1.076 25.940 27.740 -1.206 0.000 1.987 175 C HN 0.521 nan 8.230 nan 0.000 0.492 176 L N 0.929 121.946 121.223 -0.342 0.000 2.017 176 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 176 L C 2.882 179.769 176.870 0.027 0.000 1.073 176 L CA 1.714 56.547 54.840 -0.011 0.000 0.745 176 L CB -0.742 41.366 42.059 0.081 0.000 0.894 176 L HN 0.347 nan 8.230 nan 0.000 0.432 177 A N -0.442 122.362 122.820 -0.025 0.000 1.858 177 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 177 A C 2.305 179.838 177.584 -0.085 0.000 1.190 177 A CA 1.930 53.959 52.037 -0.013 0.000 0.617 177 A CB -0.888 18.120 19.000 0.013 0.000 0.827 177 A HN 0.192 nan 8.150 nan 0.000 0.443 178 V N -1.069 118.750 119.914 -0.159 0.000 2.343 178 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 178 V C 2.267 177.992 176.094 -0.614 0.000 1.051 178 V CA 1.738 63.862 62.300 -0.294 0.000 1.036 178 V CB -1.003 30.674 31.823 -0.244 0.000 0.654 178 V HN 0.842 nan 8.190 nan 0.000 0.451 179 W N 0.414 121.340 121.300 -0.624 0.000 2.318 179 W HA -0.260 4.400 4.660 -0.000 0.000 0.313 179 W C 2.364 178.648 176.519 -0.393 0.000 1.221 179 W CA 2.169 59.161 57.345 -0.589 0.000 1.266 179 W CB -0.330 29.155 29.460 0.042 0.000 1.150 179 W HN 0.251 nan 8.180 nan 0.000 0.496 180 M N 0.654 120.210 119.600 -0.074 0.000 2.202 180 M HA -0.217 4.263 4.480 -0.000 0.000 0.262 180 M C 2.120 178.327 176.300 -0.155 0.000 1.063 180 M CA 2.527 57.793 55.300 -0.056 0.000 1.097 180 M CB -1.027 31.601 32.600 0.046 0.000 1.382 180 M HN 0.028 nan 8.290 nan 0.000 0.413 181 T N -1.454 112.965 114.554 -0.226 0.000 2.977 181 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 181 T C 1.294 175.989 174.700 -0.009 0.000 1.105 181 T CA 0.779 62.811 62.100 -0.114 0.000 1.116 181 T CB -0.520 68.298 68.868 -0.084 0.000 0.878 181 T HN 0.168 nan 8.240 nan 0.000 0.509 182 F N 2.874 122.692 119.950 -0.219 0.000 2.365 182 F HA 0.162 4.689 4.527 -0.000 0.000 0.300 182 F C 2.445 178.111 175.800 -0.223 0.000 1.090 182 F CA 0.079 57.913 58.000 -0.277 0.000 1.408 182 F CB -0.846 37.849 39.000 -0.508 0.000 1.060 182 F HN 0.383 nan 8.300 nan 0.000 0.534 183 S N -1.061 114.623 115.700 -0.027 0.000 2.575 183 S HA 0.591 5.061 4.470 -0.000 0.000 0.237 183 S C 0.714 175.317 174.600 0.004 0.000 0.975 183 S CA -0.279 57.914 58.200 -0.013 0.000 0.960 183 S CB -0.604 62.590 63.200 -0.010 0.000 0.822 183 S HN 0.130 nan 8.310 nan 0.000 0.472 184 A N 2.048 124.874 122.820 0.010 0.000 2.498 184 A HA 0.477 4.797 4.320 -0.000 0.000 0.239 184 A C 1.167 178.758 177.584 0.012 0.000 1.068 184 A CA -0.490 51.555 52.037 0.012 0.000 0.766 184 A CB 0.318 19.327 19.000 0.015 0.000 1.003 184 A HN 0.369 nan 8.150 nan 0.000 0.497 185 R N 0.503 121.010 120.500 0.011 0.000 2.334 185 R HA 0.161 4.501 4.340 -0.000 0.000 0.212 185 R C 0.156 176.461 176.300 0.008 0.000 0.897 185 R CA 0.946 57.051 56.100 0.009 0.000 1.056 185 R CB -0.603 29.703 30.300 0.010 0.000 1.046 185 R HN 0.915 nan 8.270 nan 0.000 0.513 186 S N -1.967 113.738 115.700 0.009 0.000 2.636 186 S HA 0.302 4.772 4.470 -0.000 0.000 0.268 186 S C 0.659 175.264 174.600 0.008 0.000 1.159 186 S CA -0.881 57.323 58.200 0.007 0.000 0.815 186 S CB 0.814 64.017 63.200 0.006 0.000 1.130 186 S HN -0.052 nan 8.310 nan 0.000 0.471 187 L N 0.796 122.022 121.223 0.006 0.000 2.012 187 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 187 L C 2.708 179.581 176.870 0.005 0.000 1.073 187 L CA 2.203 57.046 54.840 0.005 0.000 0.748 187 L CB -1.011 41.050 42.059 0.002 0.000 0.891 187 L HN 0.953 nan 8.230 nan 0.000 0.431 188 T N -0.761 113.796 114.554 0.004 0.000 2.665 188 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 188 T C 1.384 176.088 174.700 0.006 0.000 1.035 188 T CA 1.727 63.830 62.100 0.005 0.000 1.151 188 T CB -0.331 68.540 68.868 0.004 0.000 0.862 188 T HN 0.340 nan 8.240 nan 0.000 0.438 189 D N 0.913 121.318 120.400 0.007 0.000 2.133 189 D HA -0.090 4.550 4.640 -0.000 0.000 0.192 189 D C 2.224 178.528 176.300 0.007 0.000 1.001 189 D CA 1.192 55.197 54.000 0.009 0.000 0.844 189 D CB -0.177 40.629 40.800 0.010 0.000 0.944 189 D HN 0.418 nan 8.370 nan 0.000 0.447 190 K N 0.126 120.529 120.400 0.006 0.000 2.057 190 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 190 K C 2.230 178.831 176.600 0.002 0.000 1.050 190 K CA 0.674 56.963 56.287 0.003 0.000 0.935 190 K CB -0.184 32.321 32.500 0.008 0.000 0.715 190 K HN 0.027 nan 8.250 nan 0.000 0.439 191 V N 1.700 121.616 119.914 0.004 0.000 2.295 191 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 191 V C 2.380 178.478 176.094 0.006 0.000 1.049 191 V CA 1.539 63.842 62.300 0.005 0.000 1.024 191 V CB -0.374 31.452 31.823 0.004 0.000 0.648 191 V HN 0.345 nan 8.190 nan 0.000 0.447 192 M N 0.385 119.989 119.600 0.007 0.000 2.159 192 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 192 M C 2.305 178.612 176.300 0.012 0.000 1.063 192 M CA 1.909 57.215 55.300 0.009 0.000 1.110 192 M CB -1.118 31.488 32.600 0.010 0.000 1.374 192 M HN 0.534 nan 8.290 nan 0.000 0.411 193 V N -2.952 116.969 119.914 0.012 0.000 3.129 193 V HA -0.044 4.076 4.120 -0.000 0.000 0.259 193 V C 1.982 178.086 176.094 0.017 0.000 1.116 193 V CA 0.777 63.087 62.300 0.017 0.000 1.127 193 V CB -0.892 30.941 31.823 0.016 0.000 0.742 193 V HN 0.351 nan 8.190 nan 0.000 0.474 194 L N -0.498 120.732 121.223 0.012 0.000 2.270 194 L HA 0.120 4.460 4.340 -0.000 0.000 0.210 194 L C 2.517 179.402 176.870 0.024 0.000 1.104 194 L CA 1.109 55.960 54.840 0.019 0.000 0.804 194 L CB -0.319 41.748 42.059 0.014 0.000 0.937 194 L HN 0.236 nan 8.230 nan 0.000 0.450 195 I N -0.035 120.544 120.570 0.014 0.000 2.142 195 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 195 I C 2.392 178.506 176.117 -0.005 0.000 1.078 195 I CA 1.564 62.866 61.300 0.003 0.000 1.343 195 I CB -0.228 37.770 38.000 -0.002 0.000 1.046 195 I HN 0.196 nan 8.210 nan 0.000 0.405 196 L N 0.210 121.435 121.223 0.003 0.000 2.056 196 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 196 L C -0.264 176.614 176.870 0.013 0.000 1.078 196 L CA 1.307 56.148 54.840 0.000 0.000 0.749 196 L CB -1.910 40.155 42.059 0.009 0.000 0.901 196 L HN 0.192 nan 8.230 nan 0.000 0.433 197 P HA -0.122 nan 4.420 nan 0.000 0.216 197 P C 1.935 179.306 177.300 0.118 0.000 1.150 197 P CA 1.120 64.274 63.100 0.090 0.000 0.837 197 P CB 0.075 31.833 31.700 0.098 0.000 0.786 198 V N 0.210 120.163 119.914 0.066 0.000 2.379 198 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 198 V C 2.516 178.416 176.094 -0.324 0.000 1.044 198 V CA 2.092 64.363 62.300 -0.048 0.000 1.036 198 V CB -1.703 30.122 31.823 0.004 0.000 0.664 198 V HN 0.083 nan 8.190 nan 0.000 0.453 199 A N -0.389 122.322 122.820 -0.182 0.000 1.940 199 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 199 A C 2.251 179.698 177.584 -0.228 0.000 1.176 199 A CA 2.201 54.112 52.037 -0.210 0.000 0.631 199 A CB -0.520 18.406 19.000 -0.122 0.000 0.814 199 A HN 0.426 nan 8.150 nan 0.000 0.446 200 M N -0.246 119.273 119.600 -0.135 0.000 2.059 200 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 200 M C 2.202 178.404 176.300 -0.164 0.000 1.072 200 M CA 2.451 57.692 55.300 -0.098 0.000 1.117 200 M CB -0.917 31.694 32.600 0.019 0.000 1.320 200 M HN 0.603 nan 8.290 nan 0.000 0.408 201 F N 0.542 120.420 119.950 -0.121 0.000 2.171 201 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 201 F C 1.792 177.397 175.800 -0.325 0.000 1.090 201 F CA 1.422 59.343 58.000 -0.132 0.000 1.293 201 F CB -1.581 37.495 39.000 0.126 0.000 1.013 201 F HN -0.006 nan 8.300 nan 0.000 0.486 202 V N 1.196 120.509 119.914 -1.002 0.000 2.379 202 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 202 V C 2.861 178.675 176.094 -0.466 0.000 1.044 202 V CA 1.985 63.720 62.300 -0.941 0.000 1.036 202 V CB -1.104 29.990 31.823 -1.215 0.000 0.664 202 V HN 0.647 nan 8.190 nan 0.000 0.453 203 S N -0.760 114.726 115.700 -0.357 0.000 2.419 203 S HA -0.158 4.312 4.470 -0.000 0.000 0.233 203 S C 1.895 176.351 174.600 -0.240 0.000 1.016 203 S CA 1.628 59.688 58.200 -0.232 0.000 0.974 203 S CB -0.402 62.684 63.200 -0.190 0.000 0.786 203 S HN 0.438 nan 8.310 nan 0.000 0.492 204 S N 0.371 115.834 115.700 -0.395 0.000 2.562 204 S HA 0.389 4.859 4.470 -0.000 0.000 0.221 204 S C 1.434 175.801 174.600 -0.388 0.000 0.975 204 S CA 0.493 58.372 58.200 -0.535 0.000 0.918 204 S CB -0.343 62.088 63.200 -1.282 0.000 0.772 204 S HN 1.101 nan 8.310 nan 0.000 0.531 205 G N 1.208 109.880 108.800 -0.215 0.000 2.143 205 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 205 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 205 G C -0.009 175.004 174.900 0.189 0.000 0.991 205 G CA -0.214 44.906 45.100 0.033 0.000 0.689 205 G HN 0.374 nan 8.290 nan 0.000 0.522 206 F N 1.137 121.174 119.950 0.145 0.000 2.496 206 F HA 0.420 4.947 4.527 -0.000 0.000 0.344 206 F C 1.059 176.951 175.800 0.154 0.000 1.155 206 F CA -0.940 57.135 58.000 0.124 0.000 1.302 206 F CB 0.523 39.597 39.000 0.124 0.000 1.159 206 F HN 0.063 nan 8.300 nan 0.000 0.595 207 E N 1.328 121.674 120.200 0.243 0.000 2.151 207 E HA 0.117 4.467 4.350 -0.000 0.000 0.275 207 E C -0.799 175.862 176.600 0.102 0.000 0.936 207 E CA -0.398 56.117 56.400 0.192 0.000 0.777 207 E CB 1.706 31.491 29.700 0.142 0.000 1.108 207 E HN 0.488 nan 8.360 nan 0.000 0.401 208 H N 2.882 122.018 119.070 0.110 0.000 2.511 208 H HA 0.074 4.630 4.556 -0.000 0.000 0.328 208 H C 1.263 176.693 175.328 0.170 0.000 1.044 208 H CA -0.528 55.562 56.048 0.071 0.000 1.212 208 H CB 0.928 30.739 29.762 0.082 0.000 1.428 208 H HN 0.738 nan 8.280 nan 0.000 0.483 209 C N 4.759 123.999 119.300 -0.101 0.000 2.413 209 C HA -0.092 4.367 4.460 -0.000 0.000 0.276 209 C C 2.436 177.526 174.990 0.167 0.000 1.248 209 C CA 0.039 59.088 59.018 0.052 0.000 1.742 209 C CB -0.945 26.798 27.740 0.005 0.000 2.017 209 C HN 0.706 nan 8.230 nan 0.000 0.481 210 I N 2.710 123.427 120.570 0.244 0.000 2.252 210 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 210 I C 3.119 179.474 176.117 0.396 0.000 1.102 210 I CA 1.697 63.172 61.300 0.292 0.000 1.385 210 I CB -1.994 36.227 38.000 0.368 0.000 1.064 210 I HN 0.421 nan 8.210 nan 0.000 0.414 211 A N 1.431 124.603 122.820 0.587 0.000 1.940 211 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 211 A C 2.036 179.974 177.584 0.591 0.000 1.176 211 A CA 1.965 54.373 52.037 0.618 0.000 0.631 211 A CB -0.780 18.660 19.000 0.734 0.000 0.814 211 A HN 0.442 nan 8.150 nan 0.000 0.446 212 N N -0.443 118.536 118.700 0.464 0.000 2.309 212 N HA -0.062 4.678 4.740 -0.000 0.000 0.182 212 N C 1.561 177.196 175.510 0.209 0.000 1.018 212 N CA 1.327 54.559 53.050 0.303 0.000 0.876 212 N CB -0.487 38.237 38.487 0.396 0.000 0.972 212 N HN 0.570 nan 8.380 nan 0.000 0.434 213 M N -0.836 118.956 119.600 0.320 0.000 2.279 213 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 213 M C 1.641 178.020 176.300 0.133 0.000 1.062 213 M CA 1.180 56.642 55.300 0.270 0.000 1.099 213 M CB -0.168 32.535 32.600 0.171 0.000 1.394 213 M HN 0.108 nan 8.290 nan 0.000 0.426 214 F N 0.599 120.575 119.950 0.044 0.000 2.188 214 F HA -0.110 4.417 4.527 -0.000 0.000 0.289 214 F C 2.480 178.206 175.800 -0.123 0.000 1.082 214 F CA 1.370 59.363 58.000 -0.011 0.000 1.282 214 F CB -0.333 38.700 39.000 0.055 0.000 1.060 214 F HN -0.014 nan 8.300 nan 0.000 0.493 215 Q N 0.739 120.392 119.800 -0.246 0.000 2.079 215 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 215 Q C 1.961 177.589 176.000 -0.621 0.000 0.974 215 Q CA 2.486 57.959 55.803 -0.551 0.000 0.840 215 Q CB -0.709 27.549 28.738 -0.799 0.000 0.898 215 Q HN 0.360 nan 8.270 nan 0.000 0.430 216 V N 1.090 120.620 119.914 -0.640 0.000 2.323 216 V HA -0.111 4.009 4.120 -0.000 0.000 0.244 216 V C -0.852 174.816 176.094 -0.711 0.000 1.041 216 V CA 1.874 63.716 62.300 -0.763 0.000 1.025 216 V CB -1.517 29.595 31.823 -1.184 0.000 0.656 216 V HN 0.287 nan 8.190 nan 0.000 0.451 217 P HA -0.175 nan 4.420 nan 0.000 0.218 217 P C 1.851 178.891 177.300 -0.434 0.000 1.148 217 P CA 1.373 64.233 63.100 -0.400 0.000 0.822 217 P CB -0.118 31.499 31.700 -0.140 0.000 0.784 218 M N 0.050 119.277 119.600 -0.623 0.000 2.080 218 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 218 M C 1.923 177.969 176.300 -0.423 0.000 1.068 218 M CA 2.011 56.935 55.300 -0.627 0.000 1.109 218 M CB -1.307 30.659 32.600 -1.057 0.000 1.342 218 M HN -0.131 nan 8.290 nan 0.000 0.405 219 A N -0.066 122.503 122.820 -0.419 0.000 1.898 219 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 219 A C 2.188 179.583 177.584 -0.314 0.000 1.181 219 A CA 1.867 53.704 52.037 -0.332 0.000 0.620 219 A CB -1.105 17.721 19.000 -0.289 0.000 0.819 219 A HN 0.608 nan 8.150 nan 0.000 0.442 220 I N -0.186 120.185 120.570 -0.333 0.000 2.208 220 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 220 I C 2.696 178.745 176.117 -0.114 0.000 1.097 220 I CA 1.219 62.363 61.300 -0.261 0.000 1.363 220 I CB -0.647 37.072 38.000 -0.469 0.000 1.051 220 I HN 0.394 nan 8.210 nan 0.000 0.413 221 G N 1.121 109.843 108.800 -0.131 0.000 2.418 221 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 221 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 221 G C 1.703 176.562 174.900 -0.068 0.000 1.158 221 G CA 0.616 45.733 45.100 0.028 0.000 0.771 221 G HN 0.318 nan 8.290 nan 0.000 0.545 222 I N 0.523 120.900 120.570 -0.321 0.000 2.163 222 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 222 I C 2.697 178.405 176.117 -0.682 0.000 1.085 222 I CA 1.610 62.489 61.300 -0.702 0.000 1.347 222 I CB -0.229 37.347 38.000 -0.707 0.000 1.044 222 I HN 0.172 nan 8.210 nan 0.000 0.408 223 K N 0.560 120.687 120.400 -0.454 0.000 2.044 223 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 223 K C 2.192 178.607 176.600 -0.309 0.000 1.049 223 K CA 2.027 58.109 56.287 -0.341 0.000 0.927 223 K CB -0.231 32.060 32.500 -0.349 0.000 0.713 223 K HN 0.210 nan 8.250 nan 0.000 0.443 224 Y N -1.171 118.942 120.300 -0.313 0.000 2.365 224 Y HA -0.032 4.518 4.550 -0.000 0.000 0.293 224 Y C 1.603 177.218 175.900 -0.475 0.000 1.119 224 Y CA 0.887 58.738 58.100 -0.414 0.000 1.203 224 Y CB 0.173 38.245 38.460 -0.646 0.000 1.026 224 Y HN 0.024 nan 8.280 nan 0.000 0.549 225 F N -0.646 119.257 119.950 -0.080 0.000 2.776 225 F HA 0.335 4.861 4.527 -0.000 0.000 0.300 225 F C 1.395 177.086 175.800 -0.182 0.000 1.116 225 F CA -0.463 57.480 58.000 -0.095 0.000 1.375 225 F CB -0.657 38.294 39.000 -0.082 0.000 1.109 225 F HN -0.206 nan 8.300 nan 0.000 0.585 226 A N 2.387 125.008 122.820 -0.331 0.000 2.511 226 A HA 0.345 4.665 4.320 -0.000 0.000 0.242 226 A C -1.994 175.564 177.584 -0.043 0.000 1.069 226 A CA -0.968 50.804 52.037 -0.442 0.000 0.763 226 A CB -0.620 17.654 19.000 -1.210 0.000 1.001 226 A HN -0.020 nan 8.150 nan 0.000 0.498 227 P HA 0.238 nan 4.420 nan 0.000 0.279 227 P C 0.504 177.924 177.300 0.200 0.000 1.276 227 P CA -0.352 62.843 63.100 0.158 0.000 0.801 227 P CB 0.719 32.511 31.700 0.154 0.000 1.127 228 E N 0.841 121.186 120.200 0.242 0.000 2.118 228 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 228 E C 1.742 178.487 176.600 0.242 0.000 0.992 228 E CA 2.236 58.818 56.400 0.303 0.000 0.804 228 E CB -0.952 28.873 29.700 0.207 0.000 0.741 228 E HN 0.427 nan 8.360 nan 0.000 0.458 229 S N -0.763 115.035 115.700 0.163 0.000 2.419 229 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 229 S C 2.019 176.672 174.600 0.089 0.000 1.016 229 S CA 0.821 59.088 58.200 0.112 0.000 0.974 229 S CB -0.763 62.488 63.200 0.085 0.000 0.786 229 S HN 0.400 nan 8.310 nan 0.000 0.492 230 F N 1.452 121.353 119.950 -0.082 0.000 2.075 230 F HA 0.028 4.555 4.527 -0.000 0.000 0.297 230 F C 1.887 177.546 175.800 -0.234 0.000 1.113 230 F CA 1.352 59.218 58.000 -0.223 0.000 1.218 230 F CB -0.554 38.203 39.000 -0.405 0.000 0.984 230 F HN 0.200 nan 8.300 nan 0.000 0.472 231 W N 0.294 121.699 121.300 0.174 0.000 2.363 231 W HA -0.059 4.600 4.660 -0.000 0.000 0.296 231 W C 2.606 179.105 176.519 -0.034 0.000 1.212 231 W CA 1.140 58.513 57.345 0.047 0.000 1.260 231 W CB -1.009 28.521 29.460 0.117 0.000 1.131 231 W HN 0.094 nan 8.180 nan 0.000 0.530 232 A N 1.232 124.163 122.820 0.185 0.000 1.877 232 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 232 A C 2.028 179.619 177.584 0.013 0.000 1.186 232 A CA 2.100 54.194 52.037 0.095 0.000 0.620 232 A CB -1.052 18.000 19.000 0.086 0.000 0.822 232 A HN 0.436 nan 8.150 nan 0.000 0.443 233 M N -0.474 119.097 119.600 -0.048 0.000 2.419 233 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 233 M C 1.720 177.939 176.300 -0.136 0.000 1.082 233 M CA 1.999 57.248 55.300 -0.086 0.000 1.119 233 M CB -0.942 31.604 32.600 -0.090 0.000 1.398 233 M HN 0.352 nan 8.290 nan 0.000 0.453 234 T N -3.118 111.306 114.554 -0.216 0.000 3.054 234 T HA 0.387 4.737 4.350 -0.000 0.000 0.259 234 T C 1.726 176.385 174.700 -0.069 0.000 1.092 234 T CA 0.708 62.676 62.100 -0.220 0.000 1.121 234 T CB -0.181 68.431 68.868 -0.427 0.000 0.912 234 T HN 0.729 nan 8.240 nan 0.000 0.489 235 G N 1.407 110.205 108.800 -0.004 0.000 2.184 235 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.264 235 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.264 235 G C 0.326 175.282 174.900 0.094 0.000 0.975 235 G CA 0.108 45.231 45.100 0.039 0.000 0.642 235 G HN 1.143 nan 8.290 nan 0.000 0.536 236 A N -0.237 122.692 122.820 0.182 0.000 2.242 236 A HA 0.847 5.167 4.320 -0.000 0.000 0.304 236 A C 0.228 178.031 177.584 0.365 0.000 1.100 236 A CA 0.465 52.688 52.037 0.310 0.000 0.860 236 A CB 0.650 19.946 19.000 0.493 0.000 1.168 236 A HN 1.797 nan 8.150 nan 0.000 0.503 237 N N -1.980 116.824 118.700 0.172 0.000 2.610 237 N HA 0.334 5.074 4.740 -0.000 0.000 0.264 237 N C -0.018 175.076 175.510 -0.693 0.000 1.348 237 N CA -0.665 52.173 53.050 -0.353 0.000 0.819 237 N CB 1.055 39.389 38.487 -0.254 0.000 1.521 237 N HN 0.419 nan 8.380 nan 0.000 0.497 238 I N 0.019 119.836 120.570 -1.255 0.000 2.567 238 I HA -0.075 4.095 4.170 -0.000 0.000 0.257 238 I C 1.799 177.729 176.117 -0.312 0.000 1.184 238 I CA 1.217 61.975 61.300 -0.903 0.000 1.451 238 I CB -0.153 37.354 38.000 -0.820 0.000 1.089 238 I HN 0.818 nan 8.210 nan 0.000 0.441 239 A N -0.409 122.238 122.820 -0.288 0.000 2.168 239 A HA -0.137 4.182 4.320 -0.000 0.000 0.215 239 A C 2.005 179.488 177.584 -0.167 0.000 1.152 239 A CA 0.813 52.740 52.037 -0.183 0.000 0.716 239 A CB -0.394 18.509 19.000 -0.162 0.000 0.794 239 A HN 0.602 nan 8.150 nan 0.000 0.465 240 Q N -1.826 117.847 119.800 -0.211 0.000 2.403 240 Q HA 0.029 4.369 4.340 -0.000 0.000 0.203 240 Q C -0.324 175.300 176.000 -0.626 0.000 0.932 240 Q CA 0.511 56.072 55.803 -0.404 0.000 0.945 240 Q CB 0.043 28.482 28.738 -0.500 0.000 1.045 240 Q HN 0.873 nan 8.270 nan 0.000 0.511 241 Y N -1.748 118.508 120.300 -0.073 0.000 2.715 241 Y HA 0.370 4.920 4.550 -0.000 0.000 0.255 241 Y C 1.362 177.216 175.900 -0.077 0.000 1.139 241 Y CA -0.335 57.736 58.100 -0.047 0.000 1.151 241 Y CB 0.317 38.766 38.460 -0.019 0.000 1.201 241 Y HN 0.065 nan 8.280 nan 0.000 0.556 242 A N 0.423 123.240 122.820 -0.006 0.000 1.978 242 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 242 A C 1.981 179.572 177.584 0.011 0.000 1.170 242 A CA 2.127 54.155 52.037 -0.014 0.000 0.636 242 A CB -0.386 18.595 19.000 -0.031 0.000 0.810 242 A HN 0.550 nan 8.150 nan 0.000 0.448 243 D N -0.771 119.650 120.400 0.034 0.000 2.310 243 D HA -0.062 4.578 4.640 -0.000 0.000 0.212 243 D C 0.505 176.802 176.300 -0.006 0.000 0.965 243 D CA 0.290 54.318 54.000 0.047 0.000 0.879 243 D CB -0.412 40.483 40.800 0.158 0.000 0.921 243 D HN 0.261 nan 8.370 nan 0.000 0.510 244 L N 2.219 123.442 121.223 -0.000 0.000 2.401 244 L HA 0.261 4.601 4.340 -0.000 0.000 0.283 244 L C -0.497 176.302 176.870 -0.118 0.000 1.151 244 L CA -0.124 54.676 54.840 -0.067 0.000 0.942 244 L CB -0.767 41.271 42.059 -0.036 0.000 1.283 244 L HN 0.142 nan 8.230 nan 0.000 0.442 245 N N 1.013 119.627 118.700 -0.142 0.000 3.039 245 N HA 0.288 5.028 4.740 -0.000 0.000 0.257 245 N C 0.154 175.564 175.510 -0.166 0.000 1.497 245 N CA -0.720 52.225 53.050 -0.175 0.000 0.861 245 N CB 0.091 38.577 38.487 -0.001 0.000 1.479 245 N HN -0.060 nan 8.380 nan 0.000 0.547 246 F N -0.294 119.720 119.950 0.107 0.000 2.206 246 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 246 F C 2.177 178.056 175.800 0.131 0.000 1.090 246 F CA 0.540 58.634 58.000 0.156 0.000 1.323 246 F CB -0.295 38.775 39.000 0.116 0.000 1.028 246 F HN 0.292 nan 8.300 nan 0.000 0.492 247 V N 0.511 120.567 119.914 0.236 0.000 2.255 247 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 247 V C 2.165 178.320 176.094 0.102 0.000 1.051 247 V CA 2.105 64.489 62.300 0.140 0.000 1.018 247 V CB -0.694 31.189 31.823 0.100 0.000 0.641 247 V HN 0.309 nan 8.190 nan 0.000 0.445 248 N N -0.178 118.572 118.700 0.084 0.000 2.166 248 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 248 N C 1.660 177.224 175.510 0.090 0.000 1.019 248 N CA 1.517 54.594 53.050 0.045 0.000 0.856 248 N CB -0.592 37.886 38.487 -0.014 0.000 0.993 248 N HN 0.505 nan 8.380 nan 0.000 0.426 249 F N 1.892 121.821 119.950 -0.036 0.000 2.069 249 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 249 F C 2.071 177.889 175.800 0.029 0.000 1.113 249 F CA 1.100 59.087 58.000 -0.022 0.000 1.214 249 F CB -0.703 38.290 39.000 -0.013 0.000 0.978 249 F HN -0.076 nan 8.300 nan 0.000 0.474 250 I N -0.689 119.773 120.570 -0.179 0.000 2.163 250 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 250 I C 2.292 178.330 176.117 -0.131 0.000 1.081 250 I CA 1.316 62.440 61.300 -0.292 0.000 1.353 250 I CB -0.649 37.279 38.000 -0.119 0.000 1.054 250 I HN -0.009 nan 8.210 nan 0.000 0.407 251 V N 1.036 120.936 119.914 -0.024 0.000 2.379 251 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 251 V C 1.958 178.086 176.094 0.055 0.000 1.044 251 V CA 1.768 64.087 62.300 0.032 0.000 1.036 251 V CB -0.737 31.116 31.823 0.050 0.000 0.664 251 V HN 0.412 nan 8.190 nan 0.000 0.453 252 N N -0.088 118.631 118.700 0.032 0.000 2.376 252 N HA -0.053 4.687 4.740 -0.000 0.000 0.177 252 N C 1.609 177.133 175.510 0.024 0.000 1.024 252 N CA 1.394 54.464 53.050 0.034 0.000 0.893 252 N CB -0.091 38.383 38.487 -0.021 0.000 0.980 252 N HN 0.672 nan 8.380 nan 0.000 0.439 253 N N -0.812 117.891 118.700 0.006 0.000 2.979 253 N HA 0.212 4.952 4.740 -0.000 0.000 0.247 253 N C 1.304 176.781 175.510 -0.055 0.000 1.012 253 N CA -0.254 52.819 53.050 0.038 0.000 1.061 253 N CB -0.190 38.409 38.487 0.187 0.000 1.677 253 N HN -0.136 nan 8.380 nan 0.000 0.558 254 L N 1.230 122.316 121.223 -0.228 0.000 2.012 254 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 254 L C 1.935 178.724 176.870 -0.137 0.000 1.073 254 L CA 1.398 56.076 54.840 -0.270 0.000 0.748 254 L CB -0.392 41.313 42.059 -0.589 0.000 0.891 254 L HN 0.374 nan 8.230 nan 0.000 0.431 255 I N 0.207 120.708 120.570 -0.114 0.000 2.113 255 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 255 I C -0.358 175.713 176.117 -0.078 0.000 1.070 255 I CA 1.397 62.670 61.300 -0.045 0.000 1.332 255 I CB -1.629 36.401 38.000 0.049 0.000 1.044 255 I HN 0.252 nan 8.210 nan 0.000 0.402 256 P HA -0.083 nan 4.420 nan 0.000 0.217 256 P C 1.951 179.115 177.300 -0.226 0.000 1.151 256 P CA 1.318 64.109 63.100 -0.515 0.000 0.828 256 P CB -0.033 31.067 31.700 -0.999 0.000 0.788 257 V N 0.447 120.271 119.914 -0.149 0.000 2.358 257 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 257 V C 2.619 178.646 176.094 -0.111 0.000 1.047 257 V CA 2.551 64.785 62.300 -0.110 0.000 1.035 257 V CB -1.921 29.889 31.823 -0.023 0.000 0.658 257 V HN 0.171 nan 8.190 nan 0.000 0.452 258 T N 0.480 114.993 114.554 -0.069 0.000 2.746 258 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 258 T C 1.892 176.565 174.700 -0.044 0.000 1.039 258 T CA 1.492 63.568 62.100 -0.040 0.000 1.142 258 T CB -0.298 68.524 68.868 -0.078 0.000 0.866 258 T HN 0.289 nan 8.240 nan 0.000 0.444 259 L N 0.595 121.807 121.223 -0.018 0.000 2.046 259 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 259 L C 3.003 179.866 176.870 -0.011 0.000 1.077 259 L CA 1.345 56.236 54.840 0.086 0.000 0.747 259 L CB -0.977 41.235 42.059 0.256 0.000 0.896 259 L HN 0.358 nan 8.230 nan 0.000 0.432 260 G N -0.119 108.512 108.800 -0.281 0.000 2.421 260 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 260 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 260 G C 1.369 176.002 174.900 -0.445 0.000 1.171 260 G CA 0.726 45.362 45.100 -0.774 0.000 0.775 260 G HN 0.314 nan 8.290 nan 0.000 0.543 261 N N 0.831 119.361 118.700 -0.283 0.000 2.069 261 N HA -0.085 4.655 4.740 -0.000 0.000 0.191 261 N C 2.227 177.611 175.510 -0.210 0.000 1.031 261 N CA 0.981 53.888 53.050 -0.239 0.000 0.852 261 N CB -0.354 38.022 38.487 -0.185 0.000 1.018 261 N HN 0.374 nan 8.380 nan 0.000 0.423 262 I N 0.446 120.923 120.570 -0.155 0.000 2.163 262 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 262 I C 2.078 178.170 176.117 -0.041 0.000 1.085 262 I CA 0.872 62.096 61.300 -0.126 0.000 1.347 262 I CB -0.265 37.689 38.000 -0.076 0.000 1.044 262 I HN -0.077 nan 8.210 nan 0.000 0.408 263 V N 0.909 120.800 119.914 -0.039 0.000 2.427 263 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 263 V C 2.554 178.625 176.094 -0.038 0.000 1.051 263 V CA 2.090 64.397 62.300 0.011 0.000 1.048 263 V CB -1.372 30.510 31.823 0.099 0.000 0.666 263 V HN 0.589 nan 8.190 nan 0.000 0.456 264 G N 0.061 108.782 108.800 -0.131 0.000 2.422 264 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.218 264 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.218 264 G C 1.601 176.476 174.900 -0.043 0.000 1.146 264 G CA 0.940 45.972 45.100 -0.113 0.000 0.769 264 G HN 0.577 nan 8.290 nan 0.000 0.547 265 G N 0.750 109.511 108.800 -0.065 0.000 2.404 265 G HA2 0.095 4.055 3.960 -0.000 0.000 0.215 265 G HA3 0.095 4.055 3.960 -0.000 0.000 0.215 265 G C 1.787 176.722 174.900 0.058 0.000 1.174 265 G CA 1.291 46.377 45.100 -0.023 0.000 0.780 265 G HN 0.552 nan 8.290 nan 0.000 0.537 266 G N 0.353 109.178 108.800 0.041 0.000 2.418 266 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 266 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 266 G C 1.774 176.684 174.900 0.016 0.000 1.158 266 G CA 1.100 46.219 45.100 0.031 0.000 0.771 266 G HN 0.305 nan 8.290 nan 0.000 0.545 267 V N 0.160 120.106 119.914 0.053 0.000 2.287 267 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 267 V C 2.336 178.467 176.094 0.063 0.000 1.053 267 V CA 2.013 64.356 62.300 0.072 0.000 1.027 267 V CB -0.498 31.380 31.823 0.092 0.000 0.646 267 V HN 0.417 nan 8.190 nan 0.000 0.447 268 F N 0.040 119.962 119.950 -0.047 0.000 2.171 268 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 268 F C 2.116 177.877 175.800 -0.065 0.000 1.090 268 F CA 1.737 59.699 58.000 -0.062 0.000 1.293 268 F CB -0.102 38.849 39.000 -0.081 0.000 1.013 268 F HN -0.029 nan 8.300 nan 0.000 0.486 269 V N 0.076 120.027 119.914 0.062 0.000 2.323 269 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 269 V C 2.775 178.791 176.094 -0.131 0.000 1.041 269 V CA 1.774 64.069 62.300 -0.008 0.000 1.025 269 V CB -1.532 30.284 31.823 -0.011 0.000 0.656 269 V HN 0.503 nan 8.190 nan 0.000 0.451 270 G N -0.444 108.167 108.800 -0.314 0.000 2.529 270 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.219 270 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.219 270 G C 1.622 175.887 174.900 -1.058 0.000 1.177 270 G CA 1.664 46.257 45.100 -0.846 0.000 0.773 270 G HN 0.418 nan 8.290 nan 0.000 0.573 271 M N -0.837 118.528 119.600 -0.392 0.000 2.065 271 M HA -0.027 4.453 4.480 -0.000 0.000 0.259 271 M C 2.223 178.483 176.300 -0.067 0.000 1.071 271 M CA 2.248 57.560 55.300 0.020 0.000 1.109 271 M CB -0.452 32.127 32.600 -0.036 0.000 1.313 271 M HN 0.455 nan 8.290 nan 0.000 0.408 272 W N -0.218 120.831 121.300 -0.419 0.000 2.290 272 W HA -0.363 4.296 4.660 -0.000 0.000 0.318 272 W C 2.199 178.629 176.519 -0.149 0.000 1.248 272 W CA 2.552 59.676 57.345 -0.369 0.000 1.263 272 W CB -0.975 28.221 29.460 -0.440 0.000 1.147 272 W HN 0.474 nan 8.180 nan 0.000 0.494 273 Y N -0.141 120.080 120.300 -0.132 0.000 2.097 273 Y HA -0.307 4.243 4.550 -0.000 0.000 0.282 273 Y C 2.226 177.982 175.900 -0.240 0.000 1.152 273 Y CA 2.677 60.607 58.100 -0.283 0.000 1.136 273 Y CB -1.200 37.097 38.460 -0.271 0.000 0.975 273 Y HN -0.019 nan 8.280 nan 0.000 0.498 274 W N 0.373 121.647 121.300 -0.044 0.000 2.358 274 W HA -0.208 4.452 4.660 -0.000 0.000 0.303 274 W C 2.342 178.760 176.519 -0.169 0.000 1.208 274 W CA 1.166 58.431 57.345 -0.132 0.000 1.274 274 W CB -1.228 28.214 29.460 -0.031 0.000 1.138 274 W HN 0.259 nan 8.180 nan 0.000 0.515 275 L N -0.405 120.821 121.223 0.005 0.000 1.994 275 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 275 L C 2.337 179.078 176.870 -0.216 0.000 1.071 275 L CA 1.107 55.888 54.840 -0.099 0.000 0.745 275 L CB -1.039 40.928 42.059 -0.153 0.000 0.892 275 L HN -0.179 nan 8.230 nan 0.000 0.431 276 I N -1.071 119.222 120.570 -0.462 0.000 2.399 276 I HA -0.338 3.832 4.170 -0.000 0.000 0.254 276 I C 2.224 178.143 176.117 -0.330 0.000 1.146 276 I CA 1.459 62.452 61.300 -0.512 0.000 1.412 276 I CB -0.476 36.973 38.000 -0.919 0.000 1.076 276 I HN 0.205 nan 8.210 nan 0.000 0.432 277 Y N 0.121 120.170 120.300 -0.419 0.000 2.176 277 Y HA 0.062 4.612 4.550 -0.000 0.000 0.291 277 Y C 1.410 177.205 175.900 -0.175 0.000 1.122 277 Y CA 0.868 58.775 58.100 -0.322 0.000 1.128 277 Y CB -0.028 38.215 38.460 -0.361 0.000 1.005 277 Y HN -0.087 nan 8.280 nan 0.000 0.509 278 L N 0.000 121.269 121.223 0.077 0.000 2.949 278 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 278 L CA 0.000 54.864 54.840 0.040 0.000 0.813 278 L CB 0.000 42.112 42.059 0.088 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502