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 1r2f_1_A DATA FIRST_RESID 6 DATA SEQUENCE ISAINWNKIQ DDKDLEVWNR LTSNFWLPEK VPLSNDIPAW QTLSAAEQQL DATA SEQUENCE TIRVFTGLTL LDTIQNIAGA PSLMADAITP HEEAVLSNIS FMEAVHARSY DATA SEQUENCE SSIFSTLCQT KEVDAAYAWS EENPPLQRKA QIILAHYVSD EPLKKKIASV DATA SEQUENCE FLESFLFYSG FWLPMYFSSR GKLTNTADLI RLIIRDEAVH GYYIGYKYQI DATA SEQUENCE ALQKLSAIER EELKLFALDL LMELYDNEIR YTEALYAETG WVNDVKAFLC DATA SEQUENCE YNANKALMNL GYEALFPPEM ADVNPAILAA LSP 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.096 176.117 -0.035 0.000 1.063 6 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 6 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 7 S N 3.303 118.975 115.700 -0.047 0.000 2.593 7 S HA 0.768 5.238 4.470 -0.001 0.000 0.297 7 S C 0.218 174.784 174.600 -0.058 0.000 1.112 7 S CA -0.612 57.560 58.200 -0.047 0.000 1.043 7 S CB 1.986 65.156 63.200 -0.049 0.000 1.054 7 S HN 0.707 nan 8.310 nan 0.000 0.516 8 A N 2.094 124.887 122.820 -0.045 0.000 2.540 8 A HA 0.283 4.603 4.320 -0.001 0.000 0.239 8 A C 0.162 177.701 177.584 -0.074 0.000 1.061 8 A CA -0.152 51.859 52.037 -0.043 0.000 0.758 8 A CB -0.314 18.673 19.000 -0.021 0.000 0.991 8 A HN 0.866 nan 8.150 nan 0.000 0.502 9 I N 2.372 122.884 120.570 -0.097 0.000 2.588 9 I HA 0.081 4.251 4.170 -0.001 0.000 0.283 9 I C -0.015 176.030 176.117 -0.120 0.000 1.119 9 I CA -0.128 61.046 61.300 -0.211 0.000 1.419 9 I CB 0.408 38.233 38.000 -0.291 0.000 1.394 9 I HN 0.703 nan 8.210 nan 0.000 0.562 10 N N 7.242 125.842 118.700 -0.166 0.000 2.518 10 N HA 0.142 4.881 4.740 -0.001 0.000 0.254 10 N C -0.492 175.074 175.510 0.094 0.000 0.979 10 N CA -0.456 52.598 53.050 0.008 0.000 0.930 10 N CB 0.713 39.209 38.487 0.015 0.000 1.152 10 N HN 0.607 nan 8.380 nan 0.000 0.505 11 W N 1.931 123.282 121.300 0.085 0.000 3.292 11 W HA 0.249 4.908 4.660 -0.001 0.000 0.263 11 W C 0.936 177.470 176.519 0.025 0.000 1.318 11 W CA -0.288 57.122 57.345 0.107 0.000 1.663 11 W CB 0.206 29.655 29.460 -0.019 0.000 1.114 11 W HN 0.443 nan 8.180 nan 0.000 0.706 12 N N 0.305 119.111 118.700 0.176 0.000 2.214 12 N HA 0.068 4.807 4.740 -0.001 0.000 0.214 12 N C 0.115 175.650 175.510 0.041 0.000 1.132 12 N CA 0.302 53.409 53.050 0.096 0.000 0.856 12 N CB 0.285 38.821 38.487 0.081 0.000 1.020 12 N HN 0.195 nan 8.380 nan 0.000 0.509 13 K N 1.157 121.569 120.400 0.021 0.000 3.253 13 K HA 0.278 4.598 4.320 -0.001 0.000 0.174 13 K C -0.511 176.026 176.600 -0.104 0.000 1.071 13 K CA -0.420 55.857 56.287 -0.017 0.000 0.836 13 K CB 1.109 33.613 32.500 0.007 0.000 0.922 13 K HN -0.107 nan 8.250 nan 0.000 0.565 14 I N 2.172 122.620 120.570 -0.205 0.000 2.683 14 I HA -0.091 4.078 4.170 -0.001 0.000 0.286 14 I C 1.437 177.414 176.117 -0.233 0.000 1.175 14 I CA 0.874 61.920 61.300 -0.424 0.000 1.429 14 I CB 0.614 38.448 38.000 -0.277 0.000 1.371 14 I HN 0.461 nan 8.210 nan 0.000 0.569 15 Q N 2.655 122.312 119.800 -0.237 0.000 2.391 15 Q HA 0.059 4.399 4.340 -0.001 0.000 0.211 15 Q C -0.141 175.833 176.000 -0.044 0.000 0.908 15 Q CA 0.515 56.266 55.803 -0.087 0.000 0.920 15 Q CB 0.711 29.426 28.738 -0.038 0.000 1.056 15 Q HN 0.578 nan 8.270 nan 0.000 0.523 16 D N -0.160 120.210 120.400 -0.050 0.000 2.478 16 D HA 0.081 4.721 4.640 -0.001 0.000 0.240 16 D C -0.791 175.533 176.300 0.039 0.000 1.364 16 D CA -0.233 53.791 54.000 0.040 0.000 0.987 16 D CB 1.341 42.213 40.800 0.121 0.000 1.328 16 D HN -0.162 nan 8.370 nan 0.000 0.584 17 D N 1.921 122.343 120.400 0.037 0.000 2.172 17 D HA -0.210 4.429 4.640 -0.001 0.000 0.196 17 D C 1.689 178.039 176.300 0.084 0.000 0.999 17 D CA 1.222 55.248 54.000 0.044 0.000 0.856 17 D CB 0.300 41.124 40.800 0.041 0.000 0.934 17 D HN 0.381 nan 8.370 nan 0.000 0.453 18 K N 0.365 120.824 120.400 0.099 0.000 2.152 18 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 18 K C 1.154 177.883 176.600 0.216 0.000 1.048 18 K CA 1.289 57.643 56.287 0.112 0.000 0.933 18 K CB 0.149 32.620 32.500 -0.047 0.000 0.721 18 K HN 0.060 nan 8.250 nan 0.000 0.447 19 D N 0.582 121.137 120.400 0.257 0.000 2.117 19 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 19 D C 1.751 178.221 176.300 0.284 0.000 0.987 19 D CA 0.849 55.023 54.000 0.289 0.000 0.829 19 D CB -0.093 40.837 40.800 0.217 0.000 0.961 19 D HN 0.158 nan 8.370 nan 0.000 0.460 20 L N 1.199 122.565 121.223 0.239 0.000 2.109 20 L HA -0.064 4.276 4.340 -0.001 0.000 0.207 20 L C 1.895 178.941 176.870 0.294 0.000 1.086 20 L CA 1.532 56.575 54.840 0.338 0.000 0.760 20 L CB -0.343 41.854 42.059 0.230 0.000 0.910 20 L HN -0.052 nan 8.230 nan 0.000 0.437 21 E N -1.007 119.307 120.200 0.189 0.000 2.031 21 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 21 E C 2.136 178.814 176.600 0.129 0.000 0.994 21 E CA 1.675 58.157 56.400 0.137 0.000 0.800 21 E CB -0.304 29.456 29.700 0.100 0.000 0.752 21 E HN 0.358 nan 8.360 nan 0.000 0.447 22 V N 1.564 121.544 119.914 0.110 0.000 2.343 22 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 22 V C 2.020 178.154 176.094 0.067 0.000 1.051 22 V CA 1.717 64.028 62.300 0.019 0.000 1.036 22 V CB -0.747 30.911 31.823 -0.275 0.000 0.654 22 V HN 0.544 nan 8.190 nan 0.000 0.451 23 W N 1.600 122.911 121.300 0.018 0.000 2.333 23 W HA -0.231 4.429 4.660 -0.001 0.000 0.316 23 W C 2.277 178.818 176.519 0.037 0.000 1.215 23 W CA 2.184 59.574 57.345 0.074 0.000 1.278 23 W CB -0.564 29.032 29.460 0.226 0.000 1.154 23 W HN 0.344 nan 8.180 nan 0.000 0.486 24 N N 0.671 119.453 118.700 0.136 0.000 2.120 24 N HA -0.202 4.537 4.740 -0.001 0.000 0.188 24 N C 1.904 177.377 175.510 -0.061 0.000 1.024 24 N CA 1.927 54.979 53.050 0.002 0.000 0.852 24 N CB -0.749 37.807 38.487 0.115 0.000 1.003 24 N HN 0.290 nan 8.380 nan 0.000 0.424 25 R N 1.047 121.541 120.500 -0.011 0.000 2.073 25 R HA 0.026 4.366 4.340 -0.001 0.000 0.234 25 R C 2.312 178.598 176.300 -0.023 0.000 1.134 25 R CA 0.873 56.968 56.100 -0.008 0.000 0.952 25 R CB -0.267 30.043 30.300 0.016 0.000 0.850 25 R HN 0.122 nan 8.270 nan 0.000 0.433 26 L N 0.250 121.449 121.223 -0.040 0.000 2.017 26 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 26 L C 2.697 179.522 176.870 -0.075 0.000 1.073 26 L CA 2.037 56.867 54.840 -0.016 0.000 0.745 26 L CB -0.969 41.090 42.059 0.001 0.000 0.894 26 L HN 0.487 nan 8.230 nan 0.000 0.432 27 T N -4.192 110.187 114.554 -0.290 0.000 2.788 27 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 27 T C 1.964 176.600 174.700 -0.105 0.000 1.044 27 T CA 1.435 63.341 62.100 -0.323 0.000 1.139 27 T CB -0.406 68.023 68.868 -0.732 0.000 0.867 27 T HN 0.158 nan 8.240 nan 0.000 0.454 28 S N 2.183 117.831 115.700 -0.087 0.000 2.423 28 S HA 0.005 4.475 4.470 -0.001 0.000 0.231 28 S C 1.656 176.296 174.600 0.065 0.000 1.014 28 S CA 0.812 59.008 58.200 -0.007 0.000 0.965 28 S CB -0.523 62.668 63.200 -0.015 0.000 0.785 28 S HN 0.691 nan 8.310 nan 0.000 0.495 29 N N 0.411 119.161 118.700 0.083 0.000 2.370 29 N HA 0.153 4.893 4.740 -0.001 0.000 0.198 29 N C -0.096 175.574 175.510 0.266 0.000 1.156 29 N CA -0.315 52.815 53.050 0.134 0.000 0.839 29 N CB 0.046 38.593 38.487 0.100 0.000 0.989 29 N HN 0.280 nan 8.380 nan 0.000 0.468 30 F N 3.147 123.152 119.950 0.093 0.000 2.629 30 F HA -0.040 4.487 4.527 -0.001 0.000 0.369 30 F C 0.179 176.094 175.800 0.191 0.000 1.125 30 F CA -0.018 58.029 58.000 0.078 0.000 1.330 30 F CB 0.311 39.317 39.000 0.010 0.000 1.071 30 F HN 0.091 nan 8.300 nan 0.000 0.595 31 W N 5.823 126.519 121.300 -1.007 0.000 2.989 31 W HA 0.647 5.306 4.660 -0.001 0.000 0.344 31 W C -2.697 173.316 176.519 -0.843 0.000 1.233 31 W CA -1.519 55.370 57.345 -0.759 0.000 1.187 31 W CB 0.671 29.909 29.460 -0.370 0.000 1.443 31 W HN 0.575 nan 8.180 nan 0.000 0.573 32 L N 1.931 122.927 121.223 -0.378 0.000 2.434 32 L HA 0.347 4.687 4.340 -0.001 0.000 0.260 32 L C -1.213 175.670 176.870 0.022 0.000 0.983 32 L CA -2.038 52.567 54.840 -0.392 0.000 0.820 32 L CB 3.329 45.237 42.059 -0.251 0.000 1.361 32 L HN 0.082 nan 8.230 nan 0.000 0.410 33 P HA -0.164 nan 4.420 nan 0.000 0.219 33 P C 0.696 178.008 177.300 0.020 0.000 1.146 33 P CA 1.237 64.392 63.100 0.091 0.000 0.808 33 P CB 0.505 32.200 31.700 -0.008 0.000 0.779 34 E N 0.252 120.448 120.200 -0.007 0.000 2.209 34 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 34 E C 1.809 178.410 176.600 0.001 0.000 0.993 34 E CA 1.032 57.428 56.400 -0.006 0.000 0.819 34 E CB -0.530 29.169 29.700 -0.003 0.000 0.745 34 E HN 0.193 nan 8.360 nan 0.000 0.477 35 K N -0.014 120.395 120.400 0.015 0.000 2.486 35 K HA 0.080 4.400 4.320 -0.001 0.000 0.194 35 K C -0.117 176.476 176.600 -0.011 0.000 1.033 35 K CA 0.159 56.453 56.287 0.011 0.000 1.004 35 K CB 0.185 32.702 32.500 0.028 0.000 0.798 35 K HN 0.005 nan 8.250 nan 0.000 0.495 36 V N 4.498 124.400 119.914 -0.020 0.000 2.370 36 V HA 0.139 4.258 4.120 -0.001 0.000 0.279 36 V C -2.136 173.928 176.094 -0.051 0.000 1.029 36 V CA -1.728 60.537 62.300 -0.058 0.000 0.870 36 V CB 1.491 33.257 31.823 -0.094 0.000 0.984 36 V HN 0.019 nan 8.190 nan 0.000 0.451 37 P HA 0.139 nan 4.420 nan 0.000 0.241 37 P C 0.852 178.126 177.300 -0.043 0.000 1.760 37 P CA 0.069 63.145 63.100 -0.040 0.000 1.081 37 P CB 0.352 32.031 31.700 -0.036 0.000 1.975 38 L N 1.395 122.589 121.223 -0.048 0.000 2.141 38 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 38 L C 2.655 179.503 176.870 -0.038 0.000 1.094 38 L CA 1.803 56.613 54.840 -0.051 0.000 0.763 38 L CB -0.876 41.144 42.059 -0.065 0.000 0.908 38 L HN 0.267 nan 8.230 nan 0.000 0.437 39 S N -0.750 114.932 115.700 -0.031 0.000 2.440 39 S HA -0.219 4.251 4.470 -0.001 0.000 0.238 39 S C 1.439 176.032 174.600 -0.012 0.000 1.010 39 S CA 1.498 59.684 58.200 -0.022 0.000 0.972 39 S CB -0.844 62.345 63.200 -0.017 0.000 0.774 39 S HN 0.544 nan 8.310 nan 0.000 0.501 40 N N 1.183 119.874 118.700 -0.014 0.000 2.571 40 N HA 0.003 4.743 4.740 -0.001 0.000 0.189 40 N C 0.259 175.770 175.510 0.001 0.000 1.154 40 N CA 0.748 53.792 53.050 -0.009 0.000 0.907 40 N CB -0.027 38.450 38.487 -0.018 0.000 0.977 40 N HN 0.390 nan 8.380 nan 0.000 0.449 41 D N 0.203 120.608 120.400 0.008 0.000 2.360 41 D HA 0.131 4.770 4.640 -0.001 0.000 0.210 41 D C 1.685 178.032 176.300 0.078 0.000 1.047 41 D CA -0.036 53.986 54.000 0.037 0.000 0.854 41 D CB 0.290 41.116 40.800 0.043 0.000 0.936 41 D HN 0.245 nan 8.370 nan 0.000 0.514 42 I N 1.483 122.086 120.570 0.055 0.000 2.151 42 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 42 I C -0.623 175.572 176.117 0.129 0.000 1.080 42 I CA 1.375 62.728 61.300 0.088 0.000 1.339 42 I CB -1.148 36.879 38.000 0.045 0.000 1.039 42 I HN 0.031 nan 8.210 nan 0.000 0.409 43 P HA -0.140 nan 4.420 nan 0.000 0.215 43 P C 1.538 178.869 177.300 0.052 0.000 1.157 43 P CA 1.743 64.876 63.100 0.055 0.000 0.863 43 P CB -0.017 31.698 31.700 0.025 0.000 0.787 44 A N -0.541 122.308 122.820 0.049 0.000 1.908 44 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 44 A C 2.210 179.805 177.584 0.018 0.000 1.181 44 A CA 1.403 53.446 52.037 0.009 0.000 0.627 44 A CB -2.038 16.963 19.000 0.002 0.000 0.818 44 A HN 0.319 nan 8.150 nan 0.000 0.445 45 W N 0.729 121.978 121.300 -0.084 0.000 2.342 45 W HA -0.197 4.462 4.660 -0.001 0.000 0.297 45 W C 1.532 178.010 176.519 -0.069 0.000 1.213 45 W CA 1.983 59.279 57.345 -0.081 0.000 1.251 45 W CB -0.151 29.296 29.460 -0.023 0.000 1.136 45 W HN 0.417 nan 8.180 nan 0.000 0.526 46 Q N -0.395 119.430 119.800 0.042 0.000 2.364 46 Q HA -0.111 4.229 4.340 -0.001 0.000 0.207 46 Q C 2.014 177.938 176.000 -0.126 0.000 0.970 46 Q CA 1.996 57.770 55.803 -0.048 0.000 0.888 46 Q CB -1.168 27.593 28.738 0.038 0.000 0.951 46 Q HN 0.447 nan 8.270 nan 0.000 0.469 47 T N -2.943 111.531 114.554 -0.134 0.000 3.107 47 T HA 0.248 4.597 4.350 -0.001 0.000 0.249 47 T C 0.848 175.434 174.700 -0.190 0.000 1.096 47 T CA -0.163 61.859 62.100 -0.130 0.000 1.012 47 T CB -0.054 68.758 68.868 -0.092 0.000 0.977 47 T HN -0.016 nan 8.240 nan 0.000 0.527 48 L N 2.813 123.843 121.223 -0.321 0.000 2.375 48 L HA 0.472 4.811 4.340 -0.001 0.000 0.271 48 L C 0.966 177.657 176.870 -0.298 0.000 1.107 48 L CA -0.999 53.621 54.840 -0.367 0.000 0.806 48 L CB 1.108 42.791 42.059 -0.628 0.000 1.146 48 L HN 0.283 nan 8.230 nan 0.000 0.447 49 S N 1.140 116.729 115.700 -0.185 0.000 2.608 49 S HA 0.277 4.747 4.470 -0.001 0.000 0.261 49 S C 1.089 175.576 174.600 -0.188 0.000 1.314 49 S CA -0.138 57.975 58.200 -0.145 0.000 0.992 49 S CB 1.439 64.590 63.200 -0.081 0.000 0.935 49 S HN 0.703 nan 8.310 nan 0.000 0.564 50 A N 1.572 124.305 122.820 -0.145 0.000 1.908 50 A HA 0.108 4.428 4.320 -0.001 0.000 0.218 50 A C 2.407 179.914 177.584 -0.129 0.000 1.181 50 A CA 1.899 53.856 52.037 -0.134 0.000 0.627 50 A CB -1.722 17.224 19.000 -0.089 0.000 0.818 50 A HN 1.348 nan 8.150 nan 0.000 0.445 51 A N -0.291 122.461 122.820 -0.113 0.000 1.902 51 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 51 A C 1.930 179.453 177.584 -0.102 0.000 1.181 51 A CA 1.690 53.658 52.037 -0.114 0.000 0.623 51 A CB -0.543 18.388 19.000 -0.114 0.000 0.818 51 A HN 0.633 nan 8.150 nan 0.000 0.443 52 E N -0.488 119.673 120.200 -0.065 0.000 2.110 52 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 52 E C 2.299 178.865 176.600 -0.056 0.000 0.988 52 E CA 1.298 57.725 56.400 0.045 0.000 0.804 52 E CB -0.160 29.625 29.700 0.142 0.000 0.745 52 E HN 0.735 nan 8.360 nan 0.000 0.458 53 Q N 0.370 120.023 119.800 -0.245 0.000 2.079 53 Q HA -0.203 4.136 4.340 -0.001 0.000 0.200 53 Q C 2.221 178.207 176.000 -0.023 0.000 0.974 53 Q CA 1.160 56.759 55.803 -0.340 0.000 0.840 53 Q CB -0.067 28.352 28.738 -0.533 0.000 0.898 53 Q HN 0.277 nan 8.270 nan 0.000 0.430 54 Q N 0.551 120.305 119.800 -0.077 0.000 2.084 54 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 54 Q C 2.125 178.014 176.000 -0.185 0.000 0.978 54 Q CA 0.976 56.716 55.803 -0.105 0.000 0.844 54 Q CB -0.041 28.608 28.738 -0.150 0.000 0.898 54 Q HN 0.302 nan 8.270 nan 0.000 0.426 55 L N 0.542 121.650 121.223 -0.191 0.000 2.012 55 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 55 L C 2.125 178.858 176.870 -0.229 0.000 1.073 55 L CA 2.423 57.100 54.840 -0.272 0.000 0.748 55 L CB -1.054 40.883 42.059 -0.205 0.000 0.891 55 L HN 0.195 nan 8.230 nan 0.000 0.431 56 T N 0.283 114.790 114.554 -0.079 0.000 2.652 56 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 56 T C 1.988 176.560 174.700 -0.214 0.000 1.039 56 T CA 2.200 64.209 62.100 -0.152 0.000 1.153 56 T CB -0.427 68.523 68.868 0.138 0.000 0.863 56 T HN 0.372 nan 8.240 nan 0.000 0.428 57 I N 0.650 121.263 120.570 0.071 0.000 2.226 57 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 57 I C 2.838 179.002 176.117 0.078 0.000 1.100 57 I CA 1.420 62.849 61.300 0.215 0.000 1.374 57 I CB -0.413 37.665 38.000 0.130 0.000 1.057 57 I HN 0.158 nan 8.210 nan 0.000 0.413 58 R N 0.286 120.669 120.500 -0.195 0.000 2.073 58 R HA -0.113 4.227 4.340 -0.001 0.000 0.234 58 R C 2.366 178.609 176.300 -0.095 0.000 1.134 58 R CA 1.249 57.091 56.100 -0.430 0.000 0.952 58 R CB -0.564 28.980 30.300 -1.260 0.000 0.850 58 R HN 0.193 nan 8.270 nan 0.000 0.433 59 V N 0.827 120.666 119.914 -0.125 0.000 2.287 59 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 59 V C 2.106 178.360 176.094 0.266 0.000 1.053 59 V CA 1.767 64.106 62.300 0.066 0.000 1.027 59 V CB -0.529 31.278 31.823 -0.027 0.000 0.646 59 V HN 0.171 nan 8.190 nan 0.000 0.447 60 F N 0.691 120.721 119.950 0.133 0.000 2.216 60 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 60 F C 2.588 178.336 175.800 -0.087 0.000 1.085 60 F CA 1.573 59.558 58.000 -0.025 0.000 1.326 60 F CB -1.722 37.385 39.000 0.179 0.000 1.027 60 F HN 0.163 nan 8.300 nan 0.000 0.497 61 T N -0.708 114.045 114.554 0.332 0.000 2.904 61 T HA -0.046 4.303 4.350 -0.001 0.000 0.267 61 T C 2.368 177.113 174.700 0.075 0.000 1.059 61 T CA 1.196 63.356 62.100 0.100 0.000 1.137 61 T CB -0.756 68.061 68.868 -0.084 0.000 0.879 61 T HN 0.374 nan 8.240 nan 0.000 0.467 62 G N 1.556 110.496 108.800 0.235 0.000 2.418 62 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.217 62 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.217 62 G C 1.462 176.386 174.900 0.040 0.000 1.158 62 G CA 0.379 45.594 45.100 0.192 0.000 0.771 62 G HN 0.435 nan 8.290 nan 0.000 0.545 63 L N 0.543 121.774 121.223 0.015 0.000 2.083 63 L HA -0.091 4.249 4.340 -0.001 0.000 0.209 63 L C 3.158 180.042 176.870 0.023 0.000 1.083 63 L CA 1.527 56.369 54.840 0.003 0.000 0.752 63 L CB -0.858 41.130 42.059 -0.119 0.000 0.899 63 L HN 0.168 nan 8.230 nan 0.000 0.433 64 T N 0.324 114.787 114.554 -0.152 0.000 2.746 64 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 64 T C 1.839 176.626 174.700 0.145 0.000 1.039 64 T CA 1.293 63.440 62.100 0.079 0.000 1.142 64 T CB -0.257 68.682 68.868 0.119 0.000 0.866 64 T HN 0.127 nan 8.240 nan 0.000 0.444 65 L N 1.165 122.428 121.223 0.066 0.000 2.017 65 L HA 0.011 4.351 4.340 -0.001 0.000 0.208 65 L C 2.151 179.063 176.870 0.071 0.000 1.073 65 L CA 1.622 56.496 54.840 0.057 0.000 0.745 65 L CB -0.807 41.245 42.059 -0.012 0.000 0.894 65 L HN 0.252 nan 8.230 nan 0.000 0.432 66 L N -0.763 120.475 121.223 0.024 0.000 2.046 66 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 66 L C 2.311 179.319 176.870 0.229 0.000 1.077 66 L CA 1.457 56.290 54.840 -0.011 0.000 0.747 66 L CB -0.950 40.866 42.059 -0.405 0.000 0.896 66 L HN 0.324 nan 8.230 nan 0.000 0.432 67 D N -0.468 120.175 120.400 0.404 0.000 2.144 67 D HA -0.134 4.505 4.640 -0.001 0.000 0.200 67 D C 2.148 178.617 176.300 0.281 0.000 0.978 67 D CA 1.667 55.937 54.000 0.451 0.000 0.833 67 D CB -0.082 41.008 40.800 0.483 0.000 0.961 67 D HN 0.292 nan 8.370 nan 0.000 0.470 68 T N 1.421 116.113 114.554 0.231 0.000 2.746 68 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 68 T C 2.252 177.050 174.700 0.164 0.000 1.039 68 T CA 0.580 62.787 62.100 0.179 0.000 1.142 68 T CB -0.127 68.841 68.868 0.166 0.000 0.866 68 T HN 0.167 nan 8.240 nan 0.000 0.444 69 I N 0.791 121.464 120.570 0.172 0.000 2.179 69 I HA -0.201 3.969 4.170 -0.001 0.000 0.242 69 I C 2.838 179.088 176.117 0.221 0.000 1.088 69 I CA 1.294 62.707 61.300 0.188 0.000 1.357 69 I CB -0.383 37.727 38.000 0.183 0.000 1.051 69 I HN 0.193 nan 8.210 nan 0.000 0.409 70 Q N 1.273 121.224 119.800 0.252 0.000 2.135 70 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 70 Q C 1.828 177.899 176.000 0.119 0.000 0.981 70 Q CA 2.103 58.039 55.803 0.222 0.000 0.856 70 Q CB -0.292 28.636 28.738 0.316 0.000 0.902 70 Q HN 0.429 nan 8.270 nan 0.000 0.425 71 N N -0.603 118.173 118.700 0.126 0.000 2.106 71 N HA -0.082 4.657 4.740 -0.001 0.000 0.188 71 N C 1.474 177.027 175.510 0.071 0.000 1.029 71 N CA 1.717 54.816 53.050 0.081 0.000 0.848 71 N CB -0.137 38.399 38.487 0.082 0.000 1.007 71 N HN 0.360 nan 8.380 nan 0.000 0.423 72 I N -0.517 120.105 120.570 0.088 0.000 2.162 72 I HA -0.072 4.097 4.170 -0.001 0.000 0.238 72 I C 2.082 178.236 176.117 0.061 0.000 1.076 72 I CA 1.269 62.615 61.300 0.078 0.000 1.353 72 I CB -0.230 37.825 38.000 0.093 0.000 1.063 72 I HN 0.256 nan 8.210 nan 0.000 0.408 73 A N 0.199 123.066 122.820 0.077 0.000 1.970 73 A HA 0.265 4.585 4.320 -0.001 0.000 0.204 73 A C 2.190 179.686 177.584 -0.146 0.000 1.325 73 A CA 0.769 52.841 52.037 0.058 0.000 0.767 73 A CB -1.181 17.939 19.000 0.200 0.000 0.949 73 A HN 0.355 nan 8.150 nan 0.000 0.481 74 G N 0.314 108.942 108.800 -0.287 0.000 2.701 74 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.215 74 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.215 74 G C 1.817 176.432 174.900 -0.476 0.000 1.297 74 G CA 2.146 46.686 45.100 -0.933 0.000 0.807 74 G HN 0.889 nan 8.290 nan 0.000 0.608 75 A N 1.893 124.598 122.820 -0.191 0.000 1.859 75 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 75 A C 1.043 178.581 177.584 -0.076 0.000 1.209 75 A CA 2.948 54.929 52.037 -0.094 0.000 0.639 75 A CB -1.641 17.340 19.000 -0.032 0.000 0.835 75 A HN 0.457 nan 8.150 nan 0.000 0.450 76 P HA -0.131 nan 4.420 nan 0.000 0.221 76 P C 1.539 178.814 177.300 -0.041 0.000 1.145 76 P CA 1.779 64.865 63.100 -0.023 0.000 0.795 76 P CB -0.154 31.545 31.700 -0.001 0.000 0.775 77 S N -0.539 115.101 115.700 -0.099 0.000 2.406 77 S HA -0.013 4.457 4.470 -0.001 0.000 0.228 77 S C 1.885 176.448 174.600 -0.062 0.000 1.020 77 S CA 0.484 58.633 58.200 -0.086 0.000 0.965 77 S CB -0.813 62.290 63.200 -0.162 0.000 0.798 77 S HN 0.060 nan 8.310 nan 0.000 0.488 78 L N 0.591 121.766 121.223 -0.079 0.000 2.395 78 L HA 0.057 4.397 4.340 -0.001 0.000 0.218 78 L C 2.438 179.302 176.870 -0.011 0.000 1.130 78 L CA 0.432 55.249 54.840 -0.038 0.000 0.826 78 L CB -0.481 41.556 42.059 -0.036 0.000 0.941 78 L HN 0.366 nan 8.230 nan 0.000 0.451 79 M N 1.144 120.741 119.600 -0.005 0.000 2.082 79 M HA -0.225 4.255 4.480 -0.001 0.000 0.258 79 M C 2.220 178.522 176.300 0.003 0.000 1.071 79 M CA 2.326 57.633 55.300 0.011 0.000 1.103 79 M CB -0.473 32.134 32.600 0.013 0.000 1.307 79 M HN 0.182 nan 8.290 nan 0.000 0.409 80 A N -1.043 121.777 122.820 -0.001 0.000 2.248 80 A HA -0.085 4.235 4.320 -0.001 0.000 0.210 80 A C 1.152 178.732 177.584 -0.008 0.000 1.174 80 A CA 1.661 53.696 52.037 -0.004 0.000 0.750 80 A CB -0.777 18.222 19.000 -0.000 0.000 0.780 80 A HN 0.642 nan 8.150 nan 0.000 0.478 81 D N -0.685 119.709 120.400 -0.009 0.000 2.433 81 D HA 0.324 4.963 4.640 -0.001 0.000 0.211 81 D C 0.630 176.914 176.300 -0.026 0.000 1.114 81 D CA 0.461 54.451 54.000 -0.017 0.000 0.837 81 D CB 0.206 40.999 40.800 -0.012 0.000 0.984 81 D HN 0.378 nan 8.370 nan 0.000 0.505 82 A N 1.212 124.022 122.820 -0.018 0.000 2.498 82 A HA 0.263 4.583 4.320 -0.001 0.000 0.239 82 A C 1.323 178.890 177.584 -0.029 0.000 1.068 82 A CA -0.163 51.863 52.037 -0.017 0.000 0.766 82 A CB -0.020 18.986 19.000 0.010 0.000 1.003 82 A HN 0.298 nan 8.150 nan 0.000 0.497 83 I N -0.153 120.395 120.570 -0.037 0.000 3.956 83 I HA 0.224 4.394 4.170 -0.001 0.000 0.333 83 I C 0.478 176.582 176.117 -0.022 0.000 1.302 83 I CA 0.518 61.794 61.300 -0.040 0.000 1.122 83 I CB -0.269 37.694 38.000 -0.062 0.000 1.013 83 I HN 0.548 nan 8.210 nan 0.000 0.405 84 T N -2.456 112.096 114.554 -0.004 0.000 2.916 84 T HA 0.444 4.794 4.350 -0.001 0.000 0.305 84 T C -2.240 172.437 174.700 -0.037 0.000 1.119 84 T CA -1.496 60.611 62.100 0.011 0.000 1.008 84 T CB 2.160 71.076 68.868 0.079 0.000 1.129 84 T HN -0.209 nan 8.240 nan 0.000 0.480 85 P HA -0.145 nan 4.420 nan 0.000 0.219 85 P C 0.815 177.852 177.300 -0.438 0.000 1.146 85 P CA 1.427 64.344 63.100 -0.304 0.000 0.808 85 P CB -0.101 31.336 31.700 -0.438 0.000 0.779 86 H N -0.262 118.592 119.070 -0.361 0.000 2.462 86 H HA -0.014 4.542 4.556 -0.001 0.000 0.292 86 H C 2.288 177.565 175.328 -0.085 0.000 1.049 86 H CA 1.168 56.908 56.048 -0.514 0.000 1.334 86 H CB -0.561 28.765 29.762 -0.726 0.000 1.404 86 H HN 0.274 nan 8.280 nan 0.000 0.544 87 E N 1.281 121.563 120.200 0.137 0.000 2.077 87 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 87 E C 1.599 178.329 176.600 0.217 0.000 0.989 87 E CA 1.110 57.673 56.400 0.271 0.000 0.800 87 E CB 0.124 29.933 29.700 0.181 0.000 0.746 87 E HN 0.602 nan 8.360 nan 0.000 0.452 88 E N 0.158 120.415 120.200 0.096 0.000 2.085 88 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 88 E C 2.033 178.717 176.600 0.140 0.000 0.994 88 E CA 1.023 57.472 56.400 0.083 0.000 0.801 88 E CB -0.172 29.535 29.700 0.011 0.000 0.743 88 E HN 0.347 nan 8.360 nan 0.000 0.453 89 A N 0.913 123.825 122.820 0.153 0.000 1.902 89 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 89 A C 2.516 180.390 177.584 0.484 0.000 1.181 89 A CA 1.167 53.375 52.037 0.284 0.000 0.623 89 A CB -0.621 18.548 19.000 0.282 0.000 0.818 89 A HN 0.122 nan 8.150 nan 0.000 0.443 90 V N 0.180 120.393 119.914 0.498 0.000 2.407 90 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 90 V C 2.518 178.787 176.094 0.292 0.000 1.055 90 V CA 1.845 64.427 62.300 0.470 0.000 1.049 90 V CB -0.733 31.275 31.823 0.308 0.000 0.662 90 V HN 0.564 nan 8.190 nan 0.000 0.455 91 L N 0.778 122.161 121.223 0.267 0.000 2.131 91 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 91 L C 2.664 179.614 176.870 0.132 0.000 1.092 91 L CA 1.706 56.650 54.840 0.174 0.000 0.759 91 L CB -0.652 41.495 42.059 0.145 0.000 0.903 91 L HN 0.568 nan 8.230 nan 0.000 0.435 92 S N -0.722 115.082 115.700 0.173 0.000 2.406 92 S HA -0.182 4.288 4.470 -0.001 0.000 0.228 92 S C 1.809 176.516 174.600 0.179 0.000 1.020 92 S CA 1.087 59.381 58.200 0.156 0.000 0.965 92 S CB -0.508 62.788 63.200 0.160 0.000 0.798 92 S HN 0.517 nan 8.310 nan 0.000 0.488 93 N N 2.035 120.857 118.700 0.203 0.000 2.171 93 N HA -0.039 4.700 4.740 -0.001 0.000 0.184 93 N C 1.815 177.390 175.510 0.109 0.000 1.021 93 N CA 1.457 54.611 53.050 0.175 0.000 0.854 93 N CB -0.353 38.178 38.487 0.074 0.000 0.994 93 N HN 0.507 nan 8.380 nan 0.000 0.426 94 I N 0.710 121.285 120.570 0.008 0.000 2.118 94 I HA -0.278 3.891 4.170 -0.001 0.000 0.241 94 I C 2.682 178.733 176.117 -0.110 0.000 1.070 94 I CA 1.225 62.401 61.300 -0.206 0.000 1.327 94 I CB -0.606 37.190 38.000 -0.340 0.000 1.034 94 I HN 0.207 nan 8.210 nan 0.000 0.405 95 S N 0.803 116.496 115.700 -0.010 0.000 2.365 95 S HA -0.267 4.203 4.470 -0.001 0.000 0.225 95 S C 2.086 176.715 174.600 0.047 0.000 1.039 95 S CA 1.748 59.963 58.200 0.026 0.000 1.033 95 S CB -0.522 62.715 63.200 0.062 0.000 0.887 95 S HN 0.447 nan 8.310 nan 0.000 0.447 96 F N 2.170 122.099 119.950 -0.034 0.000 2.102 96 F HA -0.023 4.504 4.527 -0.001 0.000 0.298 96 F C 2.114 177.853 175.800 -0.101 0.000 1.105 96 F CA 1.730 59.705 58.000 -0.042 0.000 1.239 96 F CB -0.594 38.395 39.000 -0.020 0.000 0.991 96 F HN 0.189 nan 8.300 nan 0.000 0.474 97 M N 0.408 119.714 119.600 -0.490 0.000 2.213 97 M HA -0.150 4.330 4.480 -0.001 0.000 0.263 97 M C 1.950 177.753 176.300 -0.828 0.000 1.062 97 M CA 1.254 56.115 55.300 -0.731 0.000 1.105 97 M CB -1.251 31.139 32.600 -0.351 0.000 1.385 97 M HN 0.191 nan 8.290 nan 0.000 0.417 98 E N 0.349 120.269 120.200 -0.467 0.000 2.153 98 E HA -0.080 4.269 4.350 -0.001 0.000 0.194 98 E C 2.114 178.609 176.600 -0.174 0.000 0.988 98 E CA 1.351 57.584 56.400 -0.278 0.000 0.811 98 E CB -0.389 29.310 29.700 -0.002 0.000 0.746 98 E HN 0.498 nan 8.360 nan 0.000 0.466 99 A N 1.019 123.712 122.820 -0.212 0.000 1.898 99 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 99 A C 2.617 180.070 177.584 -0.219 0.000 1.181 99 A CA 1.273 53.234 52.037 -0.127 0.000 0.620 99 A CB -0.612 18.353 19.000 -0.059 0.000 0.819 99 A HN 0.135 nan 8.150 nan 0.000 0.442 100 V N -0.104 119.510 119.914 -0.500 0.000 2.343 100 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 100 V C 2.275 178.183 176.094 -0.310 0.000 1.051 100 V CA 2.243 64.215 62.300 -0.546 0.000 1.036 100 V CB -1.220 30.027 31.823 -0.960 0.000 0.654 100 V HN 0.734 nan 8.190 nan 0.000 0.451 101 H N 0.021 118.919 119.070 -0.287 0.000 2.319 101 H HA -0.162 4.394 4.556 -0.001 0.000 0.299 101 H C 2.378 177.681 175.328 -0.043 0.000 1.092 101 H CA 1.157 57.140 56.048 -0.108 0.000 1.302 101 H CB -0.122 29.664 29.762 0.040 0.000 1.373 101 H HN 0.482 nan 8.280 nan 0.000 0.497 102 A N 1.507 124.460 122.820 0.221 0.000 1.883 102 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 102 A C 2.330 180.036 177.584 0.203 0.000 1.186 102 A CA 1.406 53.626 52.037 0.306 0.000 0.624 102 A CB -0.485 18.656 19.000 0.234 0.000 0.822 102 A HN 0.222 nan 8.150 nan 0.000 0.444 103 R N 0.328 120.861 120.500 0.055 0.000 2.120 103 R HA -0.086 4.253 4.340 -0.001 0.000 0.234 103 R C 2.132 178.400 176.300 -0.053 0.000 1.123 103 R CA 1.763 57.872 56.100 0.015 0.000 0.975 103 R CB -0.697 29.577 30.300 -0.042 0.000 0.866 103 R HN 0.503 nan 8.270 nan 0.000 0.446 104 S N 0.248 115.847 115.700 -0.168 0.000 2.400 104 S HA -0.151 4.318 4.470 -0.001 0.000 0.232 104 S C 1.624 175.975 174.600 -0.414 0.000 1.025 104 S CA 1.318 59.351 58.200 -0.279 0.000 0.993 104 S CB -0.351 62.666 63.200 -0.305 0.000 0.808 104 S HN 0.405 nan 8.310 nan 0.000 0.478 105 Y N 1.721 121.884 120.300 -0.227 0.000 2.242 105 Y HA -0.033 4.516 4.550 -0.001 0.000 0.291 105 Y C 2.844 178.369 175.900 -0.624 0.000 1.137 105 Y CA 0.712 58.496 58.100 -0.527 0.000 1.181 105 Y CB -0.771 37.444 38.460 -0.409 0.000 0.989 105 Y HN 0.153 nan 8.280 nan 0.000 0.527 106 S N -0.770 114.922 115.700 -0.014 0.000 2.402 106 S HA -0.164 4.306 4.470 -0.001 0.000 0.229 106 S C 2.231 176.867 174.600 0.060 0.000 1.021 106 S CA 1.272 59.583 58.200 0.185 0.000 0.974 106 S CB -0.341 63.001 63.200 0.236 0.000 0.800 106 S HN 0.409 nan 8.310 nan 0.000 0.484 107 S N 1.631 117.301 115.700 -0.050 0.000 2.368 107 S HA 0.019 4.488 4.470 -0.001 0.000 0.225 107 S C 1.766 176.316 174.600 -0.083 0.000 1.030 107 S CA 0.957 59.123 58.200 -0.056 0.000 0.999 107 S CB -0.340 62.810 63.200 -0.085 0.000 0.844 107 S HN 0.436 nan 8.310 nan 0.000 0.459 108 I N 0.621 121.079 120.570 -0.186 0.000 2.179 108 I HA -0.172 3.998 4.170 -0.001 0.000 0.242 108 I C 1.902 177.980 176.117 -0.065 0.000 1.088 108 I CA 1.204 62.397 61.300 -0.178 0.000 1.357 108 I CB -0.425 37.409 38.000 -0.277 0.000 1.051 108 I HN 0.192 nan 8.210 nan 0.000 0.409 109 F N 0.488 120.467 119.950 0.047 0.000 2.126 109 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 109 F C 2.965 178.747 175.800 -0.031 0.000 1.096 109 F CA 1.495 59.512 58.000 0.028 0.000 1.255 109 F CB -1.426 37.661 39.000 0.146 0.000 0.997 109 F HN 0.024 nan 8.300 nan 0.000 0.479 110 S N -0.789 115.018 115.700 0.179 0.000 2.382 110 S HA -0.158 4.312 4.470 -0.001 0.000 0.228 110 S C 2.095 176.703 174.600 0.014 0.000 1.027 110 S CA 1.974 60.224 58.200 0.084 0.000 0.991 110 S CB -0.456 62.783 63.200 0.065 0.000 0.823 110 S HN 0.404 nan 8.310 nan 0.000 0.469 111 T N 1.784 116.323 114.554 -0.024 0.000 2.896 111 T HA 0.200 4.550 4.350 -0.001 0.000 0.263 111 T C 1.600 176.225 174.700 -0.125 0.000 1.050 111 T CA 1.093 63.156 62.100 -0.061 0.000 1.140 111 T CB -0.086 68.742 68.868 -0.067 0.000 0.877 111 T HN 0.319 nan 8.240 nan 0.000 0.457 112 L N -0.289 120.792 121.223 -0.236 0.000 2.425 112 L HA 0.269 4.608 4.340 -0.001 0.000 0.215 112 L C 0.821 177.311 176.870 -0.632 0.000 1.065 112 L CA -0.018 54.504 54.840 -0.530 0.000 0.842 112 L CB 0.135 41.657 42.059 -0.896 0.000 1.033 112 L HN 0.262 nan 8.230 nan 0.000 0.474 113 C N -0.355 118.734 119.300 -0.352 0.000 2.354 113 C HA 0.478 4.938 4.460 -0.001 0.000 0.381 113 C C 0.179 175.179 174.990 0.016 0.000 1.240 113 C CA -0.931 58.014 59.018 -0.122 0.000 2.089 113 C CB 1.272 29.006 27.740 -0.011 0.000 2.234 113 C HN 0.233 nan 8.230 nan 0.000 0.544 114 Q N 0.520 120.365 119.800 0.075 0.000 2.245 114 Q HA 0.273 4.613 4.340 -0.001 0.000 0.256 114 Q C 0.984 177.007 176.000 0.039 0.000 0.942 114 Q CA -0.019 55.821 55.803 0.062 0.000 0.896 114 Q CB 1.458 30.246 28.738 0.082 0.000 1.272 114 Q HN 0.790 nan 8.270 nan 0.000 0.442 115 T N 1.745 116.315 114.554 0.026 0.000 2.653 115 T HA -0.242 4.107 4.350 -0.001 0.000 0.268 115 T C 1.613 176.315 174.700 0.003 0.000 1.035 115 T CA 1.976 64.081 62.100 0.008 0.000 1.154 115 T CB 0.074 68.946 68.868 0.006 0.000 0.862 115 T HN 0.547 nan 8.240 nan 0.000 0.441 116 K N 1.179 121.589 120.400 0.017 0.000 2.001 116 K HA -0.237 4.083 4.320 -0.001 0.000 0.214 116 K C 2.452 179.066 176.600 0.022 0.000 1.050 116 K CA 2.090 58.389 56.287 0.019 0.000 0.934 116 K CB -0.209 32.306 32.500 0.025 0.000 0.718 116 K HN 0.651 nan 8.250 nan 0.000 0.443 117 E N 0.140 120.359 120.200 0.031 0.000 2.153 117 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 117 E C 1.917 178.518 176.600 0.003 0.000 0.988 117 E CA 1.287 57.706 56.400 0.032 0.000 0.811 117 E CB -0.224 29.518 29.700 0.070 0.000 0.746 117 E HN 0.136 nan 8.360 nan 0.000 0.466 118 V N 2.248 122.141 119.914 -0.035 0.000 2.307 118 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 118 V C 1.822 177.941 176.094 0.041 0.000 1.045 118 V CA 2.135 64.361 62.300 -0.124 0.000 1.024 118 V CB -0.527 31.170 31.823 -0.210 0.000 0.651 118 V HN 0.223 nan 8.190 nan 0.000 0.449 119 D N 0.521 120.933 120.400 0.021 0.000 2.149 119 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 119 D C 2.199 178.570 176.300 0.118 0.000 0.990 119 D CA 1.644 55.672 54.000 0.047 0.000 0.839 119 D CB -0.302 40.499 40.800 0.001 0.000 0.948 119 D HN 0.438 nan 8.370 nan 0.000 0.460 120 A N 0.924 123.797 122.820 0.089 0.000 1.902 120 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 120 A C 2.318 180.000 177.584 0.164 0.000 1.181 120 A CA 2.131 54.230 52.037 0.104 0.000 0.623 120 A CB -0.674 18.362 19.000 0.060 0.000 0.818 120 A HN 0.235 nan 8.150 nan 0.000 0.443 121 A N -1.440 121.461 122.820 0.135 0.000 1.902 121 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 121 A C 2.085 179.852 177.584 0.305 0.000 1.181 121 A CA 1.573 53.707 52.037 0.161 0.000 0.623 121 A CB -0.811 18.187 19.000 -0.003 0.000 0.818 121 A HN 0.563 nan 8.150 nan 0.000 0.443 122 Y N -0.023 120.353 120.300 0.127 0.000 2.181 122 Y HA -0.116 4.434 4.550 -0.001 0.000 0.288 122 Y C 2.924 178.903 175.900 0.132 0.000 1.146 122 Y CA 1.001 59.183 58.100 0.136 0.000 1.164 122 Y CB -0.533 37.971 38.460 0.074 0.000 0.982 122 Y HN 0.339 nan 8.280 nan 0.000 0.515 123 A N -0.478 122.509 122.820 0.277 0.000 1.883 123 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 123 A C 2.031 179.714 177.584 0.165 0.000 1.186 123 A CA 1.702 53.847 52.037 0.179 0.000 0.624 123 A CB -1.582 17.506 19.000 0.146 0.000 0.822 123 A HN 0.745 nan 8.150 nan 0.000 0.444 124 W N 2.026 123.351 121.300 0.043 0.000 2.321 124 W HA -0.303 4.357 4.660 -0.001 0.000 0.306 124 W C 2.587 179.122 176.519 0.027 0.000 1.217 124 W CA 3.009 60.368 57.345 0.024 0.000 1.257 124 W CB -0.468 28.996 29.460 0.008 0.000 1.145 124 W HN 0.426 nan 8.180 nan 0.000 0.509 125 S N -0.126 115.491 115.700 -0.140 0.000 2.399 125 S HA -0.221 4.249 4.470 -0.001 0.000 0.231 125 S C 1.621 176.014 174.600 -0.344 0.000 1.022 125 S CA 1.466 59.374 58.200 -0.487 0.000 0.983 125 S CB -0.676 62.457 63.200 -0.113 0.000 0.803 125 S HN 0.376 nan 8.310 nan 0.000 0.480 126 E N 0.912 121.021 120.200 -0.151 0.000 2.268 126 E HA -0.008 4.341 4.350 -0.001 0.000 0.195 126 E C 1.596 178.110 176.600 -0.144 0.000 0.995 126 E CA 0.993 57.334 56.400 -0.098 0.000 0.836 126 E CB -0.150 29.544 29.700 -0.011 0.000 0.763 126 E HN 0.640 nan 8.360 nan 0.000 0.491 127 E N 0.144 120.220 120.200 -0.208 0.000 2.447 127 E HA 0.034 4.384 4.350 -0.001 0.000 0.204 127 E C 0.096 176.544 176.600 -0.253 0.000 0.977 127 E CA -0.123 56.168 56.400 -0.180 0.000 0.950 127 E CB 0.093 29.733 29.700 -0.101 0.000 0.975 127 E HN 0.002 nan 8.360 nan 0.000 0.496 128 N N 1.129 119.540 118.700 -0.481 0.000 2.434 128 N HA -0.004 4.736 4.740 -0.001 0.000 0.268 128 N C -1.996 173.380 175.510 -0.224 0.000 1.256 128 N CA -1.012 51.778 53.050 -0.435 0.000 0.914 128 N CB 1.056 39.049 38.487 -0.823 0.000 1.088 128 N HN -0.135 nan 8.380 nan 0.000 0.478 129 P HA -0.107 nan 4.420 nan 0.000 0.214 129 P C -1.454 175.807 177.300 -0.064 0.000 1.163 129 P CA 1.459 64.517 63.100 -0.071 0.000 0.889 129 P CB -0.426 31.255 31.700 -0.031 0.000 0.790 130 P HA -0.145 nan 4.420 nan 0.000 0.216 130 P C 1.618 178.816 177.300 -0.170 0.000 1.150 130 P CA 0.882 63.975 63.100 -0.012 0.000 0.837 130 P CB -0.396 31.405 31.700 0.168 0.000 0.786 131 L N -0.367 120.726 121.223 -0.217 0.000 2.027 131 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 131 L C 2.140 178.848 176.870 -0.270 0.000 1.074 131 L CA 2.012 56.619 54.840 -0.389 0.000 0.745 131 L CB -1.433 40.414 42.059 -0.354 0.000 0.898 131 L HN -0.108 nan 8.230 nan 0.000 0.433 132 Q N -0.503 119.173 119.800 -0.207 0.000 2.167 132 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 132 Q C 2.395 178.322 176.000 -0.121 0.000 0.970 132 Q CA 1.206 56.918 55.803 -0.151 0.000 0.855 132 Q CB -0.401 28.260 28.738 -0.128 0.000 0.911 132 Q HN 0.390 nan 8.270 nan 0.000 0.438 133 R N 2.098 122.529 120.500 -0.116 0.000 2.066 133 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 133 R C 2.094 178.337 176.300 -0.095 0.000 1.131 133 R CA 2.041 58.088 56.100 -0.087 0.000 0.955 133 R CB -0.288 29.972 30.300 -0.067 0.000 0.851 133 R HN 0.341 nan 8.270 nan 0.000 0.432 134 K N -0.629 119.689 120.400 -0.136 0.000 2.097 134 K HA 0.038 4.357 4.320 -0.001 0.000 0.205 134 K C 1.984 178.509 176.600 -0.125 0.000 1.050 134 K CA 1.405 57.614 56.287 -0.130 0.000 0.938 134 K CB -0.404 31.980 32.500 -0.194 0.000 0.718 134 K HN 0.143 nan 8.250 nan 0.000 0.442 135 A N 1.797 124.532 122.820 -0.141 0.000 1.933 135 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 135 A C 2.294 179.826 177.584 -0.085 0.000 1.175 135 A CA 1.684 53.655 52.037 -0.110 0.000 0.628 135 A CB -0.616 18.323 19.000 -0.102 0.000 0.814 135 A HN 0.583 nan 8.150 nan 0.000 0.444 136 Q N -0.324 119.428 119.800 -0.080 0.000 2.046 136 Q HA -0.124 4.216 4.340 -0.001 0.000 0.200 136 Q C 1.994 177.949 176.000 -0.075 0.000 0.975 136 Q CA 1.603 57.366 55.803 -0.067 0.000 0.836 136 Q CB -0.244 28.459 28.738 -0.059 0.000 0.896 136 Q HN 0.692 nan 8.270 nan 0.000 0.428 137 I N 0.837 121.371 120.570 -0.060 0.000 2.163 137 I HA -0.304 3.866 4.170 -0.001 0.000 0.243 137 I C 2.223 178.331 176.117 -0.014 0.000 1.085 137 I CA 0.786 62.071 61.300 -0.025 0.000 1.347 137 I CB -0.326 37.692 38.000 0.030 0.000 1.044 137 I HN 0.324 nan 8.210 nan 0.000 0.408 138 I N 0.649 121.171 120.570 -0.080 0.000 2.142 138 I HA -0.274 3.895 4.170 -0.001 0.000 0.240 138 I C 2.608 178.453 176.117 -0.453 0.000 1.078 138 I CA 1.782 62.924 61.300 -0.264 0.000 1.343 138 I CB -1.148 36.660 38.000 -0.321 0.000 1.046 138 I HN 0.249 nan 8.210 nan 0.000 0.405 139 L N 0.708 121.782 121.223 -0.249 0.000 2.042 139 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 139 L C 2.799 179.635 176.870 -0.055 0.000 1.076 139 L CA 1.493 56.274 54.840 -0.098 0.000 0.749 139 L CB -0.682 41.370 42.059 -0.011 0.000 0.893 139 L HN 0.217 nan 8.230 nan 0.000 0.432 140 A N -0.927 121.824 122.820 -0.116 0.000 1.940 140 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 140 A C 2.110 179.598 177.584 -0.159 0.000 1.176 140 A CA 1.629 53.576 52.037 -0.150 0.000 0.631 140 A CB -0.741 18.117 19.000 -0.237 0.000 0.814 140 A HN 0.452 nan 8.150 nan 0.000 0.446 141 H N -2.238 116.822 119.070 -0.016 0.000 2.395 141 H HA -0.077 4.479 4.556 -0.001 0.000 0.299 141 H C 1.887 177.311 175.328 0.159 0.000 1.070 141 H CA 1.606 57.681 56.048 0.046 0.000 1.356 141 H CB -0.322 29.464 29.762 0.040 0.000 1.401 141 H HN 0.590 nan 8.280 nan 0.000 0.524 142 Y N 0.824 121.217 120.300 0.156 0.000 2.274 142 Y HA -0.123 4.426 4.550 -0.001 0.000 0.290 142 Y C 2.682 178.621 175.900 0.066 0.000 1.145 142 Y CA 0.857 59.018 58.100 0.102 0.000 1.203 142 Y CB -0.754 37.760 38.460 0.091 0.000 0.984 142 Y HN 0.085 nan 8.280 nan 0.000 0.533 143 V N -2.061 117.974 119.914 0.202 0.000 3.406 143 V HA 0.079 4.199 4.120 -0.001 0.000 0.263 143 V C 1.231 177.372 176.094 0.079 0.000 1.172 143 V CA 0.288 62.657 62.300 0.114 0.000 1.140 143 V CB -1.030 30.837 31.823 0.074 0.000 0.784 143 V HN 0.286 nan 8.190 nan 0.000 0.467 144 S N 2.703 118.454 115.700 0.084 0.000 2.632 144 S HA 0.127 4.597 4.470 -0.001 0.000 0.254 144 S C 0.523 175.157 174.600 0.056 0.000 1.291 144 S CA 0.473 58.706 58.200 0.056 0.000 0.974 144 S CB 0.617 63.852 63.200 0.059 0.000 1.016 144 S HN 0.716 nan 8.310 nan 0.000 0.579 145 D N -2.090 118.331 120.400 0.035 0.000 2.593 145 D HA 0.202 4.841 4.640 -0.001 0.000 0.241 145 D C -0.585 175.724 176.300 0.016 0.000 1.257 145 D CA -0.387 53.627 54.000 0.024 0.000 0.828 145 D CB -0.289 40.518 40.800 0.012 0.000 1.049 145 D HN 0.616 nan 8.370 nan 0.000 0.490 146 E N 1.797 122.012 120.200 0.024 0.000 2.173 146 E HA 0.138 4.487 4.350 -0.001 0.000 0.249 146 E C -1.696 174.918 176.600 0.024 0.000 0.923 146 E CA -2.002 54.398 56.400 0.001 0.000 0.754 146 E CB 1.650 31.325 29.700 -0.041 0.000 1.177 146 E HN 0.091 nan 8.360 nan 0.000 0.430 147 P HA -0.234 nan 4.420 nan 0.000 0.216 147 P C 1.226 178.560 177.300 0.057 0.000 1.154 147 P CA 1.321 64.442 63.100 0.035 0.000 0.865 147 P CB 0.348 32.055 31.700 0.012 0.000 0.789 148 L N -0.905 120.356 121.223 0.063 0.000 2.179 148 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 148 L C 2.611 179.546 176.870 0.107 0.000 1.096 148 L CA 1.248 56.185 54.840 0.160 0.000 0.779 148 L CB -0.725 41.450 42.059 0.195 0.000 0.922 148 L HN -0.035 nan 8.230 nan 0.000 0.443 149 K N 0.317 120.718 120.400 0.002 0.000 2.288 149 K HA -0.153 4.167 4.320 -0.001 0.000 0.201 149 K C 2.064 178.678 176.600 0.024 0.000 1.048 149 K CA 0.711 56.962 56.287 -0.060 0.000 0.956 149 K CB 0.072 32.389 32.500 -0.303 0.000 0.746 149 K HN 0.179 nan 8.250 nan 0.000 0.461 150 K N 1.705 122.162 120.400 0.096 0.000 2.062 150 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 150 K C 1.692 178.388 176.600 0.161 0.000 1.051 150 K CA 1.268 57.679 56.287 0.207 0.000 0.941 150 K CB 0.211 32.823 32.500 0.186 0.000 0.719 150 K HN -0.037 nan 8.250 nan 0.000 0.440 151 K N 0.395 120.826 120.400 0.053 0.000 2.103 151 K HA -0.033 4.287 4.320 -0.001 0.000 0.204 151 K C 2.084 178.569 176.600 -0.191 0.000 1.052 151 K CA 1.067 57.342 56.287 -0.020 0.000 0.945 151 K CB -0.023 32.484 32.500 0.011 0.000 0.722 151 K HN 0.171 nan 8.250 nan 0.000 0.443 152 I N 1.134 121.506 120.570 -0.330 0.000 2.179 152 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 152 I C 2.541 178.342 176.117 -0.526 0.000 1.088 152 I CA 1.174 62.113 61.300 -0.602 0.000 1.357 152 I CB -0.428 37.295 38.000 -0.460 0.000 1.051 152 I HN 0.130 nan 8.210 nan 0.000 0.409 153 A N -0.219 122.484 122.820 -0.196 0.000 1.902 153 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 153 A C 2.498 180.157 177.584 0.126 0.000 1.181 153 A CA 2.287 54.308 52.037 -0.027 0.000 0.623 153 A CB -0.859 18.127 19.000 -0.023 0.000 0.818 153 A HN 0.403 nan 8.150 nan 0.000 0.443 154 S N -0.789 115.048 115.700 0.229 0.000 2.382 154 S HA -0.123 4.347 4.470 -0.001 0.000 0.228 154 S C 1.889 176.627 174.600 0.230 0.000 1.027 154 S CA 1.619 60.011 58.200 0.322 0.000 0.991 154 S CB -0.439 62.910 63.200 0.249 0.000 0.823 154 S HN 0.295 nan 8.310 nan 0.000 0.469 155 V N 1.302 121.258 119.914 0.070 0.000 2.358 155 V HA -0.064 4.055 4.120 -0.001 0.000 0.246 155 V C 2.140 178.394 176.094 0.267 0.000 1.047 155 V CA 1.529 63.887 62.300 0.097 0.000 1.035 155 V CB -0.833 30.932 31.823 -0.097 0.000 0.658 155 V HN 0.473 nan 8.190 nan 0.000 0.452 156 F N -0.485 119.550 119.950 0.143 0.000 2.216 156 F HA -0.120 4.407 4.527 -0.001 0.000 0.300 156 F C 2.048 178.008 175.800 0.267 0.000 1.085 156 F CA 1.022 59.133 58.000 0.184 0.000 1.326 156 F CB -0.962 38.094 39.000 0.095 0.000 1.027 156 F HN 0.152 nan 8.300 nan 0.000 0.497 157 L N 0.171 121.640 121.223 0.409 0.000 2.044 157 L HA -0.081 4.258 4.340 -0.001 0.000 0.205 157 L C 2.264 179.413 176.870 0.464 0.000 1.075 157 L CA 1.810 56.823 54.840 0.290 0.000 0.747 157 L CB -0.869 41.345 42.059 0.257 0.000 0.903 157 L HN -0.052 nan 8.230 nan 0.000 0.435 158 E N -0.382 120.143 120.200 0.541 0.000 2.051 158 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 158 E C 1.986 178.966 176.600 0.632 0.000 0.991 158 E CA 1.609 58.385 56.400 0.626 0.000 0.799 158 E CB -0.208 29.784 29.700 0.487 0.000 0.748 158 E HN 0.496 nan 8.360 nan 0.000 0.449 159 S N -0.718 115.298 115.700 0.526 0.000 2.540 159 S HA 0.124 4.594 4.470 -0.001 0.000 0.218 159 S C 0.851 175.716 174.600 0.443 0.000 0.977 159 S CA -0.272 58.203 58.200 0.458 0.000 0.918 159 S CB 0.303 63.680 63.200 0.296 0.000 0.806 159 S HN 0.189 nan 8.310 nan 0.000 0.496 160 F N 1.017 121.173 119.950 0.343 0.000 2.212 160 F HA 0.403 4.930 4.527 -0.001 0.000 0.262 160 F C 1.103 177.045 175.800 0.237 0.000 0.906 160 F CA -0.001 58.126 58.000 0.211 0.000 1.127 160 F CB -0.412 38.635 39.000 0.079 0.000 1.178 160 F HN -0.042 nan 8.300 nan 0.000 0.779 161 L N 0.054 121.243 121.223 -0.057 0.000 2.187 161 L HA -0.207 4.132 4.340 -0.001 0.000 0.213 161 L C 1.928 178.574 176.870 -0.375 0.000 1.100 161 L CA 1.460 56.100 54.840 -0.334 0.000 0.765 161 L CB -0.731 41.175 42.059 -0.255 0.000 0.904 161 L HN 0.180 nan 8.230 nan 0.000 0.437 162 F N -2.168 117.635 119.950 -0.246 0.000 2.569 162 F HA -0.054 4.473 4.527 -0.001 0.000 0.295 162 F C 2.022 177.326 175.800 -0.827 0.000 1.115 162 F CA 0.375 57.982 58.000 -0.655 0.000 1.450 162 F CB -0.426 37.871 39.000 -1.172 0.000 1.107 162 F HN -0.079 nan 8.300 nan 0.000 0.563 163 Y N 0.258 120.450 120.300 -0.179 0.000 2.403 163 Y HA -0.225 4.324 4.550 -0.001 0.000 0.291 163 Y C 2.677 178.733 175.900 0.260 0.000 1.143 163 Y CA 1.178 59.306 58.100 0.047 0.000 1.257 163 Y CB -1.042 37.325 38.460 -0.156 0.000 0.984 163 Y HN 0.080 nan 8.280 nan 0.000 0.550 164 S N -1.373 114.429 115.700 0.170 0.000 2.474 164 S HA -0.048 4.421 4.470 -0.001 0.000 0.235 164 S C 2.147 176.981 174.600 0.389 0.000 0.997 164 S CA 0.904 59.255 58.200 0.253 0.000 0.949 164 S CB -0.614 62.705 63.200 0.200 0.000 0.766 164 S HN 0.429 nan 8.310 nan 0.000 0.517 165 G N 0.266 109.243 108.800 0.294 0.000 2.559 165 G HA2 0.180 4.140 3.960 -0.001 0.000 0.209 165 G HA3 0.180 4.140 3.960 -0.001 0.000 0.209 165 G C 0.938 176.140 174.900 0.502 0.000 1.151 165 G CA -0.036 45.277 45.100 0.356 0.000 0.824 165 G HN 0.459 nan 8.290 nan 0.000 0.543 166 F N 0.114 120.276 119.950 0.353 0.000 2.269 166 F HA 0.064 4.591 4.527 -0.001 0.000 0.301 166 F C 2.151 178.122 175.800 0.286 0.000 1.082 166 F CA -0.436 57.726 58.000 0.269 0.000 1.360 166 F CB -0.882 38.155 39.000 0.062 0.000 1.041 166 F HN 0.356 nan 8.300 nan 0.000 0.512 167 W N 0.554 122.096 121.300 0.402 0.000 2.321 167 W HA -0.249 4.411 4.660 -0.001 0.000 0.306 167 W C 2.292 178.751 176.519 -0.100 0.000 1.217 167 W CA 1.538 58.849 57.345 -0.056 0.000 1.257 167 W CB -0.431 28.950 29.460 -0.133 0.000 1.145 167 W HN 0.019 nan 8.180 nan 0.000 0.509 168 L N 2.377 123.770 121.223 0.283 0.000 1.976 168 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 168 L C -0.362 176.333 176.870 -0.291 0.000 1.071 168 L CA 2.530 57.345 54.840 -0.042 0.000 0.746 168 L CB -2.024 40.130 42.059 0.159 0.000 0.890 168 L HN -0.124 nan 8.230 nan 0.000 0.432 169 P HA -0.196 nan 4.420 nan 0.000 0.218 169 P C 1.789 179.044 177.300 -0.074 0.000 1.148 169 P CA 1.595 64.786 63.100 0.151 0.000 0.822 169 P CB -0.203 31.691 31.700 0.324 0.000 0.784 170 M N -1.512 117.949 119.600 -0.232 0.000 2.132 170 M HA -0.140 4.340 4.480 -0.001 0.000 0.263 170 M C 2.412 178.400 176.300 -0.520 0.000 1.065 170 M CA 1.454 56.543 55.300 -0.351 0.000 1.122 170 M CB -1.880 30.477 32.600 -0.406 0.000 1.365 170 M HN -0.045 nan 8.290 nan 0.000 0.411 171 Y N 0.857 120.571 120.300 -0.978 0.000 2.114 171 Y HA -0.251 4.298 4.550 -0.001 0.000 0.284 171 Y C 2.109 177.677 175.900 -0.552 0.000 1.143 171 Y CA 1.658 59.116 58.100 -1.069 0.000 1.135 171 Y CB -0.605 36.738 38.460 -1.862 0.000 0.980 171 Y HN 0.005 nan 8.280 nan 0.000 0.499 172 F N -0.161 119.482 119.950 -0.512 0.000 2.126 172 F HA -0.221 4.305 4.527 -0.001 0.000 0.299 172 F C 3.051 178.642 175.800 -0.349 0.000 1.096 172 F CA 1.650 59.420 58.000 -0.383 0.000 1.255 172 F CB -1.538 37.391 39.000 -0.118 0.000 0.997 172 F HN 0.150 nan 8.300 nan 0.000 0.479 173 S N -0.390 115.250 115.700 -0.101 0.000 2.399 173 S HA -0.158 4.312 4.470 -0.001 0.000 0.231 173 S C 2.270 176.753 174.600 -0.194 0.000 1.022 173 S CA 1.408 59.534 58.200 -0.124 0.000 0.983 173 S CB -0.562 62.565 63.200 -0.122 0.000 0.803 173 S HN 0.467 nan 8.310 nan 0.000 0.480 174 S N 0.651 116.168 115.700 -0.305 0.000 2.507 174 S HA 0.089 4.559 4.470 -0.001 0.000 0.235 174 S C 1.459 175.891 174.600 -0.280 0.000 0.988 174 S CA 0.157 58.178 58.200 -0.297 0.000 0.944 174 S CB -0.229 62.750 63.200 -0.368 0.000 0.762 174 S HN 0.438 nan 8.310 nan 0.000 0.526 175 R N 0.566 120.883 120.500 -0.305 0.000 2.397 175 R HA 0.351 4.690 4.340 -0.001 0.000 0.241 175 R C 1.441 177.661 176.300 -0.133 0.000 0.914 175 R CA 0.454 56.421 56.100 -0.223 0.000 1.071 175 R CB -0.604 29.544 30.300 -0.254 0.000 1.116 175 R HN 0.579 nan 8.270 nan 0.000 0.524 176 G N 1.732 110.459 108.800 -0.122 0.000 2.136 176 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.242 176 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.242 176 G C -0.203 174.655 174.900 -0.069 0.000 0.989 176 G CA 0.029 45.078 45.100 -0.085 0.000 0.682 176 G HN 0.275 nan 8.290 nan 0.000 0.522 177 K N -0.301 120.057 120.400 -0.070 0.000 2.259 177 K HA 0.696 5.016 4.320 -0.001 0.000 0.252 177 K C 1.139 177.730 176.600 -0.015 0.000 0.936 177 K CA -1.010 55.235 56.287 -0.071 0.000 0.810 177 K CB 1.572 33.973 32.500 -0.166 0.000 1.143 177 K HN 0.295 nan 8.250 nan 0.000 0.427 178 L N 1.879 123.105 121.223 0.005 0.000 3.737 178 L HA -0.302 4.037 4.340 -0.001 0.000 0.418 178 L C 1.531 178.429 176.870 0.047 0.000 1.216 178 L CA 0.739 55.622 54.840 0.072 0.000 0.915 178 L CB -2.103 40.056 42.059 0.168 0.000 1.834 178 L HN 0.970 nan 8.230 nan 0.000 0.943 179 T N -5.069 109.484 114.554 -0.002 0.000 2.833 179 T HA -0.145 4.205 4.350 -0.001 0.000 0.269 179 T C 1.485 176.154 174.700 -0.052 0.000 1.054 179 T CA 1.441 63.520 62.100 -0.035 0.000 1.135 179 T CB -0.094 68.743 68.868 -0.051 0.000 0.869 179 T HN 0.515 nan 8.240 nan 0.000 0.466 180 N N 0.937 119.612 118.700 -0.043 0.000 2.270 180 N HA -0.030 4.710 4.740 -0.001 0.000 0.181 180 N C 1.929 177.388 175.510 -0.085 0.000 1.016 180 N CA 1.482 54.491 53.050 -0.069 0.000 0.870 180 N CB -0.405 38.049 38.487 -0.055 0.000 0.979 180 N HN 0.461 nan 8.380 nan 0.000 0.431 181 T N 1.229 115.762 114.554 -0.036 0.000 2.777 181 T HA -0.006 4.344 4.350 -0.001 0.000 0.266 181 T C 2.069 176.726 174.700 -0.071 0.000 1.040 181 T CA 1.112 63.192 62.100 -0.033 0.000 1.141 181 T CB -0.151 68.787 68.868 0.116 0.000 0.868 181 T HN 0.287 nan 8.240 nan 0.000 0.444 182 A N 1.937 124.735 122.820 -0.037 0.000 1.933 182 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 182 A C 2.084 179.559 177.584 -0.182 0.000 1.175 182 A CA 1.611 53.599 52.037 -0.083 0.000 0.628 182 A CB -0.563 18.397 19.000 -0.066 0.000 0.814 182 A HN 0.342 nan 8.150 nan 0.000 0.444 183 D N -0.194 120.095 120.400 -0.185 0.000 2.117 183 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 183 D C 1.935 178.015 176.300 -0.366 0.000 0.987 183 D CA 1.261 55.116 54.000 -0.243 0.000 0.829 183 D CB -0.420 40.260 40.800 -0.201 0.000 0.961 183 D HN 0.471 nan 8.370 nan 0.000 0.460 184 L N 0.680 121.682 121.223 -0.369 0.000 2.017 184 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 184 L C 2.166 178.656 176.870 -0.633 0.000 1.073 184 L CA 1.015 55.535 54.840 -0.534 0.000 0.745 184 L CB -0.112 41.714 42.059 -0.388 0.000 0.894 184 L HN -0.064 nan 8.230 nan 0.000 0.432 185 I N 0.077 120.364 120.570 -0.472 0.000 2.264 185 I HA -0.309 3.861 4.170 -0.001 0.000 0.248 185 I C 2.687 178.427 176.117 -0.629 0.000 1.111 185 I CA 1.523 62.509 61.300 -0.524 0.000 1.382 185 I CB -1.339 36.457 38.000 -0.340 0.000 1.060 185 I HN 0.376 nan 8.210 nan 0.000 0.418 186 R N 0.198 120.399 120.500 -0.499 0.000 2.148 186 R HA -0.076 4.264 4.340 -0.001 0.000 0.227 186 R C 2.340 178.326 176.300 -0.524 0.000 1.103 186 R CA 0.873 56.707 56.100 -0.443 0.000 0.983 186 R CB -0.138 29.973 30.300 -0.315 0.000 0.874 186 R HN 0.360 nan 8.270 nan 0.000 0.451 187 L N 0.121 120.907 121.223 -0.727 0.000 2.109 187 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 187 L C 2.249 178.642 176.870 -0.794 0.000 1.086 187 L CA 1.039 55.300 54.840 -0.964 0.000 0.760 187 L CB -0.297 40.697 42.059 -1.774 0.000 0.910 187 L HN 0.180 nan 8.230 nan 0.000 0.437 188 I N -0.004 120.089 120.570 -0.795 0.000 2.202 188 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 188 I C 2.449 178.217 176.117 -0.583 0.000 1.091 188 I CA 1.507 62.367 61.300 -0.735 0.000 1.368 188 I CB -0.188 37.347 38.000 -0.775 0.000 1.058 188 I HN 0.157 nan 8.210 nan 0.000 0.410 189 I N 0.444 120.642 120.570 -0.619 0.000 2.264 189 I HA -0.325 3.844 4.170 -0.001 0.000 0.248 189 I C 2.769 178.762 176.117 -0.206 0.000 1.111 189 I CA 1.279 62.335 61.300 -0.407 0.000 1.382 189 I CB -0.448 37.307 38.000 -0.409 0.000 1.060 189 I HN 0.219 nan 8.210 nan 0.000 0.418 190 R N 0.846 121.202 120.500 -0.240 0.000 2.105 190 R HA -0.207 4.132 4.340 -0.001 0.000 0.239 190 R C 1.727 177.966 176.300 -0.103 0.000 1.135 190 R CA 1.913 57.923 56.100 -0.149 0.000 0.967 190 R CB -0.081 30.110 30.300 -0.182 0.000 0.861 190 R HN 0.343 nan 8.270 nan 0.000 0.442 191 D N 0.084 120.406 120.400 -0.130 0.000 2.110 191 D HA -0.112 4.528 4.640 -0.001 0.000 0.202 191 D C 1.857 177.839 176.300 -0.530 0.000 0.975 191 D CA 0.944 54.826 54.000 -0.197 0.000 0.839 191 D CB -0.173 40.662 40.800 0.059 0.000 0.996 191 D HN 0.220 nan 8.370 nan 0.000 0.464 192 E N 1.220 121.229 120.200 -0.319 0.000 2.085 192 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 192 E C 2.094 178.749 176.600 0.092 0.000 0.994 192 E CA 0.916 57.249 56.400 -0.112 0.000 0.801 192 E CB -0.321 29.413 29.700 0.056 0.000 0.743 192 E HN 0.203 nan 8.360 nan 0.000 0.453 193 A N 1.274 124.150 122.820 0.094 0.000 1.908 193 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 193 A C 2.637 180.344 177.584 0.204 0.000 1.181 193 A CA 1.585 53.720 52.037 0.163 0.000 0.627 193 A CB -0.640 18.423 19.000 0.106 0.000 0.818 193 A HN 0.147 nan 8.150 nan 0.000 0.445 194 V N -0.468 119.540 119.914 0.157 0.000 2.453 194 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 194 V C 2.218 178.584 176.094 0.454 0.000 1.048 194 V CA 2.002 64.470 62.300 0.279 0.000 1.049 194 V CB -1.201 30.740 31.823 0.197 0.000 0.672 194 V HN 0.735 nan 8.190 nan 0.000 0.457 195 H N 0.216 119.457 119.070 0.285 0.000 2.290 195 H HA -0.147 4.409 4.556 -0.001 0.000 0.298 195 H C 2.411 177.931 175.328 0.319 0.000 1.087 195 H CA 1.086 57.317 56.048 0.305 0.000 1.291 195 H CB -0.343 29.583 29.762 0.273 0.000 1.369 195 H HN 0.508 nan 8.280 nan 0.000 0.492 196 G N 0.150 109.211 108.800 0.434 0.000 2.418 196 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.217 196 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.217 196 G C 1.546 176.624 174.900 0.297 0.000 1.158 196 G CA 0.920 46.221 45.100 0.335 0.000 0.771 196 G HN 0.450 nan 8.290 nan 0.000 0.545 197 Y N 0.204 120.650 120.300 0.242 0.000 2.145 197 Y HA -0.186 4.363 4.550 -0.001 0.000 0.286 197 Y C 2.444 178.525 175.900 0.301 0.000 1.145 197 Y CA 1.625 59.858 58.100 0.221 0.000 1.148 197 Y CB -0.627 37.944 38.460 0.184 0.000 0.981 197 Y HN 0.230 nan 8.280 nan 0.000 0.507 198 Y N 0.400 120.694 120.300 -0.009 0.000 2.163 198 Y HA -0.192 4.358 4.550 -0.001 0.000 0.288 198 Y C 2.265 178.197 175.900 0.054 0.000 1.136 198 Y CA 1.955 60.040 58.100 -0.024 0.000 1.147 198 Y CB -0.665 37.903 38.460 0.181 0.000 0.987 198 Y HN 0.183 nan 8.280 nan 0.000 0.509 199 I N -0.350 120.270 120.570 0.083 0.000 2.226 199 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 199 I C 2.606 178.695 176.117 -0.047 0.000 1.100 199 I CA 1.416 62.695 61.300 -0.036 0.000 1.374 199 I CB -0.978 37.068 38.000 0.076 0.000 1.057 199 I HN 0.355 nan 8.210 nan 0.000 0.413 200 G N 0.041 108.838 108.800 -0.004 0.000 2.422 200 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.218 200 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.218 200 G C 1.611 176.511 174.900 -0.000 0.000 1.146 200 G CA 0.623 45.721 45.100 -0.003 0.000 0.769 200 G HN 0.376 nan 8.290 nan 0.000 0.547 201 Y N 1.690 121.850 120.300 -0.233 0.000 2.145 201 Y HA -0.042 4.507 4.550 -0.001 0.000 0.286 201 Y C 2.597 178.377 175.900 -0.199 0.000 1.145 201 Y CA 1.795 59.738 58.100 -0.262 0.000 1.148 201 Y CB -0.037 38.166 38.460 -0.427 0.000 0.981 201 Y HN -0.014 nan 8.280 nan 0.000 0.507 202 K N -0.451 119.692 120.400 -0.429 0.000 2.147 202 K HA -0.220 4.100 4.320 -0.001 0.000 0.205 202 K C 2.008 178.442 176.600 -0.278 0.000 1.049 202 K CA 1.538 57.547 56.287 -0.462 0.000 0.936 202 K CB -1.004 31.265 32.500 -0.385 0.000 0.722 202 K HN 0.537 nan 8.250 nan 0.000 0.446 203 Y N 2.347 122.480 120.300 -0.279 0.000 2.200 203 Y HA -0.192 4.358 4.550 -0.001 0.000 0.290 203 Y C 2.202 177.972 175.900 -0.216 0.000 1.137 203 Y CA 1.573 59.551 58.100 -0.204 0.000 1.163 203 Y CB -0.166 38.195 38.460 -0.165 0.000 0.988 203 Y HN 0.103 nan 8.280 nan 0.000 0.518 204 Q N 0.079 119.701 119.800 -0.297 0.000 2.084 204 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 204 Q C 2.335 178.112 176.000 -0.371 0.000 0.978 204 Q CA 2.150 57.734 55.803 -0.365 0.000 0.844 204 Q CB -0.217 28.401 28.738 -0.199 0.000 0.898 204 Q HN 0.565 nan 8.270 nan 0.000 0.426 205 I N 0.593 120.915 120.570 -0.413 0.000 2.286 205 I HA -0.268 3.902 4.170 -0.001 0.000 0.248 205 I C 2.385 178.334 176.117 -0.280 0.000 1.115 205 I CA 0.923 62.011 61.300 -0.353 0.000 1.392 205 I CB -0.404 37.333 38.000 -0.438 0.000 1.065 205 I HN 0.164 nan 8.210 nan 0.000 0.418 206 A N 0.843 123.483 122.820 -0.301 0.000 1.969 206 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 206 A C 2.307 179.734 177.584 -0.262 0.000 1.169 206 A CA 1.161 53.051 52.037 -0.245 0.000 0.635 206 A CB -0.701 18.170 19.000 -0.216 0.000 0.810 206 A HN 0.373 nan 8.150 nan 0.000 0.445 207 L N -0.806 120.193 121.223 -0.373 0.000 2.083 207 L HA -0.260 4.080 4.340 -0.001 0.000 0.209 207 L C 2.783 179.540 176.870 -0.189 0.000 1.083 207 L CA 1.530 56.179 54.840 -0.319 0.000 0.752 207 L CB -0.534 41.282 42.059 -0.405 0.000 0.899 207 L HN 0.502 nan 8.230 nan 0.000 0.433 208 Q N -0.040 119.655 119.800 -0.176 0.000 2.291 208 Q HA -0.190 4.149 4.340 -0.001 0.000 0.206 208 Q C 1.549 177.491 176.000 -0.095 0.000 0.976 208 Q CA 1.060 56.792 55.803 -0.117 0.000 0.875 208 Q CB 0.037 28.710 28.738 -0.109 0.000 0.927 208 Q HN 0.478 nan 8.270 nan 0.000 0.450 209 K N -0.083 120.253 120.400 -0.107 0.000 2.458 209 K HA 0.149 4.468 4.320 -0.001 0.000 0.194 209 K C 0.147 176.703 176.600 -0.073 0.000 1.024 209 K CA 0.089 56.326 56.287 -0.084 0.000 1.108 209 K CB 0.382 32.829 32.500 -0.088 0.000 0.846 209 K HN 0.090 nan 8.250 nan 0.000 0.518 210 L N 0.132 121.309 121.223 -0.078 0.000 2.304 210 L HA 0.292 4.631 4.340 -0.001 0.000 0.268 210 L C 0.747 177.589 176.870 -0.046 0.000 1.010 210 L CA -0.995 53.808 54.840 -0.061 0.000 0.813 210 L CB 1.519 43.537 42.059 -0.069 0.000 1.315 210 L HN -0.000 nan 8.230 nan 0.000 0.445 211 S N -0.126 115.554 115.700 -0.033 0.000 2.640 211 S HA 0.371 4.840 4.470 -0.001 0.000 0.262 211 S C 0.881 175.470 174.600 -0.018 0.000 1.232 211 S CA -0.020 58.166 58.200 -0.023 0.000 0.988 211 S CB 1.217 64.407 63.200 -0.018 0.000 1.034 211 S HN 0.680 nan 8.310 nan 0.000 0.569 212 A N 0.044 122.858 122.820 -0.011 0.000 1.930 212 A HA 0.067 4.387 4.320 -0.001 0.000 0.215 212 A C 2.006 179.592 177.584 0.003 0.000 1.176 212 A CA 1.071 53.106 52.037 -0.003 0.000 0.632 212 A CB -0.982 18.018 19.000 -0.001 0.000 0.819 212 A HN 0.831 nan 8.150 nan 0.000 0.445 213 I N 0.272 120.842 120.570 -0.000 0.000 2.286 213 I HA -0.189 3.981 4.170 -0.001 0.000 0.248 213 I C 2.039 178.160 176.117 0.007 0.000 1.115 213 I CA 1.838 63.140 61.300 0.003 0.000 1.392 213 I CB -0.311 37.689 38.000 0.000 0.000 1.065 213 I HN 0.446 nan 8.210 nan 0.000 0.418 214 E N -0.039 120.161 120.200 0.000 0.000 2.046 214 E HA -0.182 4.168 4.350 -0.001 0.000 0.190 214 E C 2.358 178.967 176.600 0.014 0.000 0.982 214 E CA 0.886 57.286 56.400 0.001 0.000 0.800 214 E CB -0.160 29.531 29.700 -0.015 0.000 0.756 214 E HN 0.440 nan 8.360 nan 0.000 0.449 215 R N 0.614 121.120 120.500 0.009 0.000 2.096 215 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 215 R C 2.248 178.591 176.300 0.071 0.000 1.127 215 R CA 1.274 57.392 56.100 0.031 0.000 0.968 215 R CB -0.090 30.217 30.300 0.012 0.000 0.861 215 R HN 0.052 nan 8.270 nan 0.000 0.440 216 E N 1.062 121.289 120.200 0.046 0.000 2.072 216 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 216 E C 1.490 178.118 176.600 0.046 0.000 0.985 216 E CA 1.421 57.844 56.400 0.040 0.000 0.801 216 E CB 0.110 29.823 29.700 0.021 0.000 0.750 216 E HN 0.299 nan 8.360 nan 0.000 0.452 217 E N 0.075 120.305 120.200 0.050 0.000 2.038 217 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 217 E C 2.244 178.916 176.600 0.120 0.000 1.000 217 E CA 1.363 57.803 56.400 0.065 0.000 0.803 217 E CB -0.251 29.475 29.700 0.043 0.000 0.750 217 E HN 0.284 nan 8.360 nan 0.000 0.448 218 L N 1.071 122.376 121.223 0.136 0.000 2.081 218 L HA -0.250 4.090 4.340 -0.001 0.000 0.212 218 L C 2.681 179.716 176.870 0.275 0.000 1.080 218 L CA 1.328 56.313 54.840 0.243 0.000 0.754 218 L CB -0.427 41.789 42.059 0.262 0.000 0.893 218 L HN 0.113 nan 8.230 nan 0.000 0.433 219 K N 0.296 120.787 120.400 0.152 0.000 2.026 219 K HA -0.211 4.109 4.320 -0.001 0.000 0.208 219 K C 2.124 178.646 176.600 -0.130 0.000 1.048 219 K CA 1.377 57.596 56.287 -0.112 0.000 0.929 219 K CB -0.023 32.376 32.500 -0.168 0.000 0.713 219 K HN 0.071 nan 8.250 nan 0.000 0.439 220 L N 0.514 121.723 121.223 -0.022 0.000 2.046 220 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 220 L C 2.249 179.137 176.870 0.031 0.000 1.077 220 L CA 1.482 56.313 54.840 -0.016 0.000 0.747 220 L CB -0.848 41.221 42.059 0.017 0.000 0.896 220 L HN 0.224 nan 8.230 nan 0.000 0.432 221 F N 0.501 120.445 119.950 -0.011 0.000 2.126 221 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 221 F C 2.341 178.157 175.800 0.026 0.000 1.096 221 F CA 1.279 59.288 58.000 0.015 0.000 1.255 221 F CB -0.496 38.522 39.000 0.030 0.000 0.997 221 F HN 0.035 nan 8.300 nan 0.000 0.479 222 A N 0.947 123.739 122.820 -0.046 0.000 1.865 222 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 222 A C 2.326 179.878 177.584 -0.053 0.000 1.191 222 A CA 2.049 54.049 52.037 -0.063 0.000 0.623 222 A CB -1.311 17.734 19.000 0.074 0.000 0.826 222 A HN 0.507 nan 8.150 nan 0.000 0.444 223 L N -0.562 120.582 121.223 -0.131 0.000 2.083 223 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 223 L C 2.089 178.853 176.870 -0.177 0.000 1.083 223 L CA 1.386 56.130 54.840 -0.159 0.000 0.752 223 L CB -0.654 41.295 42.059 -0.183 0.000 0.899 223 L HN 0.332 nan 8.230 nan 0.000 0.433 224 D N -0.032 120.259 120.400 -0.181 0.000 2.117 224 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 224 D C 2.085 178.261 176.300 -0.206 0.000 0.982 224 D CA 0.993 54.895 54.000 -0.163 0.000 0.828 224 D CB -0.145 40.587 40.800 -0.113 0.000 0.967 224 D HN 0.132 nan 8.370 nan 0.000 0.464 225 L N 0.826 121.840 121.223 -0.349 0.000 2.046 225 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 225 L C 2.107 178.847 176.870 -0.217 0.000 1.077 225 L CA 1.263 55.927 54.840 -0.293 0.000 0.747 225 L CB -0.743 41.032 42.059 -0.475 0.000 0.896 225 L HN -0.010 nan 8.230 nan 0.000 0.432 226 L N -0.967 120.065 121.223 -0.318 0.000 2.012 226 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 226 L C 2.340 179.020 176.870 -0.317 0.000 1.073 226 L CA 1.930 56.386 54.840 -0.641 0.000 0.748 226 L CB -0.592 41.038 42.059 -0.716 0.000 0.891 226 L HN 0.265 nan 8.230 nan 0.000 0.431 227 M N -0.712 118.779 119.600 -0.182 0.000 2.159 227 M HA -0.207 4.272 4.480 -0.001 0.000 0.263 227 M C 2.222 178.540 176.300 0.031 0.000 1.063 227 M CA 1.589 56.872 55.300 -0.029 0.000 1.110 227 M CB -1.254 31.316 32.600 -0.049 0.000 1.374 227 M HN 0.469 nan 8.290 nan 0.000 0.411 228 E N 0.587 120.769 120.200 -0.030 0.000 2.031 228 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 228 E C 2.132 178.743 176.600 0.018 0.000 0.994 228 E CA 1.086 57.484 56.400 -0.004 0.000 0.800 228 E CB 0.009 29.700 29.700 -0.014 0.000 0.752 228 E HN 0.449 nan 8.360 nan 0.000 0.447 229 L N 0.037 121.260 121.223 -0.001 0.000 2.093 229 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 229 L C 2.592 179.575 176.870 0.189 0.000 1.085 229 L CA 1.166 56.045 54.840 0.065 0.000 0.755 229 L CB -0.582 41.504 42.059 0.045 0.000 0.904 229 L HN 0.293 nan 8.230 nan 0.000 0.435 230 Y N 1.221 121.523 120.300 0.003 0.000 2.145 230 Y HA -0.334 4.215 4.550 -0.001 0.000 0.286 230 Y C 2.286 178.261 175.900 0.125 0.000 1.145 230 Y CA 2.070 60.230 58.100 0.101 0.000 1.148 230 Y CB -0.359 38.076 38.460 -0.042 0.000 0.981 230 Y HN 0.245 nan 8.280 nan 0.000 0.507 231 D N -0.398 119.990 120.400 -0.021 0.000 2.117 231 D HA -0.234 4.406 4.640 -0.001 0.000 0.197 231 D C 2.087 178.335 176.300 -0.086 0.000 0.987 231 D CA 1.563 55.494 54.000 -0.116 0.000 0.829 231 D CB -0.575 40.230 40.800 0.009 0.000 0.961 231 D HN 0.468 nan 8.370 nan 0.000 0.460 232 N N -0.006 118.681 118.700 -0.022 0.000 2.309 232 N HA -0.199 4.541 4.740 -0.001 0.000 0.182 232 N C 1.558 177.071 175.510 0.005 0.000 1.018 232 N CA 0.865 53.910 53.050 -0.009 0.000 0.876 232 N CB 0.036 38.517 38.487 -0.009 0.000 0.972 232 N HN 0.130 nan 8.380 nan 0.000 0.434 233 E N 0.619 120.820 120.200 0.000 0.000 2.152 233 E HA 0.013 4.363 4.350 -0.001 0.000 0.192 233 E C 1.986 178.590 176.600 0.006 0.000 0.983 233 E CA 0.395 56.809 56.400 0.023 0.000 0.818 233 E CB -0.067 29.639 29.700 0.009 0.000 0.758 233 E HN 0.297 nan 8.360 nan 0.000 0.467 234 I N 0.620 121.111 120.570 -0.131 0.000 2.179 234 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 234 I C 2.269 178.359 176.117 -0.044 0.000 1.088 234 I CA 1.346 62.553 61.300 -0.156 0.000 1.357 234 I CB -0.837 37.005 38.000 -0.264 0.000 1.051 234 I HN 0.189 nan 8.210 nan 0.000 0.409 235 R N -0.563 119.930 120.500 -0.011 0.000 2.096 235 R HA -0.226 4.113 4.340 -0.001 0.000 0.235 235 R C 2.368 178.729 176.300 0.101 0.000 1.127 235 R CA 1.421 57.540 56.100 0.032 0.000 0.968 235 R CB -0.517 29.802 30.300 0.031 0.000 0.861 235 R HN 0.302 nan 8.270 nan 0.000 0.440 236 Y N 1.489 121.785 120.300 -0.007 0.000 2.181 236 Y HA -0.215 4.335 4.550 -0.001 0.000 0.288 236 Y C 2.207 178.157 175.900 0.082 0.000 1.146 236 Y CA 1.779 59.902 58.100 0.038 0.000 1.164 236 Y CB -0.431 38.039 38.460 0.017 0.000 0.982 236 Y HN -0.075 nan 8.280 nan 0.000 0.515 237 T N 0.401 115.005 114.554 0.084 0.000 2.737 237 T HA -0.164 4.185 4.350 -0.001 0.000 0.265 237 T C 1.629 176.361 174.700 0.053 0.000 1.038 237 T CA 1.740 63.873 62.100 0.056 0.000 1.144 237 T CB -0.231 68.630 68.868 -0.012 0.000 0.866 237 T HN 0.455 nan 8.240 nan 0.000 0.434 238 E N 1.231 121.432 120.200 0.002 0.000 2.118 238 E HA -0.106 4.244 4.350 -0.001 0.000 0.195 238 E C 2.526 179.118 176.600 -0.014 0.000 0.992 238 E CA 1.056 57.448 56.400 -0.013 0.000 0.804 238 E CB -0.219 29.466 29.700 -0.024 0.000 0.741 238 E HN 0.487 nan 8.360 nan 0.000 0.458 239 A N 1.310 124.121 122.820 -0.016 0.000 1.855 239 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 239 A C 2.220 179.750 177.584 -0.089 0.000 1.191 239 A CA 0.885 52.907 52.037 -0.026 0.000 0.613 239 A CB -0.624 18.391 19.000 0.026 0.000 0.829 239 A HN 0.110 nan 8.150 nan 0.000 0.442 240 L N -2.078 119.044 121.223 -0.168 0.000 2.017 240 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 240 L C 1.796 178.434 176.870 -0.386 0.000 1.073 240 L CA 1.276 55.905 54.840 -0.352 0.000 0.745 240 L CB -0.411 41.308 42.059 -0.566 0.000 0.894 240 L HN 0.525 nan 8.230 nan 0.000 0.432 241 Y N -0.215 119.976 120.300 -0.181 0.000 2.495 241 Y HA 0.333 4.882 4.550 -0.001 0.000 0.293 241 Y C 1.157 176.939 175.900 -0.197 0.000 1.186 241 Y CA -0.643 57.356 58.100 -0.168 0.000 1.266 241 Y CB -0.596 37.770 38.460 -0.157 0.000 1.101 241 Y HN 0.009 nan 8.280 nan 0.000 0.517 242 A N 0.755 123.532 122.820 -0.071 0.000 2.546 242 A HA 0.092 4.412 4.320 -0.001 0.000 0.243 242 A C 1.165 178.662 177.584 -0.145 0.000 1.063 242 A CA 0.230 52.210 52.037 -0.095 0.000 0.757 242 A CB 0.004 18.953 19.000 -0.085 0.000 0.991 242 A HN 0.567 nan 8.150 nan 0.000 0.503 243 E N -0.051 120.056 120.200 -0.154 0.000 3.673 243 E HA -0.230 4.120 4.350 -0.001 0.000 0.309 243 E C 1.174 177.592 176.600 -0.304 0.000 0.819 243 E CA 1.848 58.134 56.400 -0.191 0.000 1.111 243 E CB -2.164 27.441 29.700 -0.158 0.000 1.561 243 E HN 1.170 nan 8.360 nan 0.000 0.450 244 T N -3.823 110.487 114.554 -0.407 0.000 3.054 244 T HA 0.302 4.652 4.350 -0.001 0.000 0.259 244 T C 1.608 175.733 174.700 -0.958 0.000 1.092 244 T CA 1.473 63.078 62.100 -0.825 0.000 1.121 244 T CB 0.511 68.782 68.868 -0.994 0.000 0.912 244 T HN 0.665 nan 8.240 nan 0.000 0.489 245 G N 0.473 108.969 108.800 -0.506 0.000 2.159 245 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.256 245 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.256 245 G C 0.481 175.267 174.900 -0.191 0.000 0.977 245 G CA 0.218 45.124 45.100 -0.324 0.000 0.652 245 G HN 0.531 nan 8.290 nan 0.000 0.531 246 W N -0.079 121.092 121.300 -0.215 0.000 3.127 246 W HA 0.451 5.111 4.660 -0.000 0.000 0.344 246 W C 1.695 177.853 176.519 -0.603 0.000 1.151 246 W CA -0.067 57.023 57.345 -0.424 0.000 1.765 246 W CB -0.941 28.184 29.460 -0.558 0.000 1.085 246 W HN 0.140 nan 8.180 nan 0.000 0.596 247 V N 1.933 121.710 119.914 -0.228 0.000 2.282 247 V HA -0.369 3.751 4.120 -0.001 0.000 0.249 247 V C 2.237 178.161 176.094 -0.284 0.000 1.057 247 V CA 2.135 64.264 62.300 -0.285 0.000 1.032 247 V CB -0.619 31.115 31.823 -0.149 0.000 0.645 247 V HN 0.151 nan 8.190 nan 0.000 0.447 248 N N 0.156 118.747 118.700 -0.181 0.000 2.289 248 N HA -0.155 4.584 4.740 -0.001 0.000 0.184 248 N C 1.479 176.891 175.510 -0.163 0.000 1.016 248 N CA 1.695 54.666 53.050 -0.131 0.000 0.872 248 N CB -0.336 38.113 38.487 -0.064 0.000 0.973 248 N HN 0.611 nan 8.380 nan 0.000 0.433 249 D N -0.050 120.204 120.400 -0.244 0.000 2.149 249 D HA -0.045 4.595 4.640 -0.001 0.000 0.201 249 D C 2.012 178.035 176.300 -0.462 0.000 0.972 249 D CA 0.480 54.331 54.000 -0.248 0.000 0.835 249 D CB 0.101 40.799 40.800 -0.170 0.000 0.966 249 D HN -0.034 nan 8.370 nan 0.000 0.476 250 V N 0.906 120.301 119.914 -0.865 0.000 2.407 250 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 250 V C 2.106 178.037 176.094 -0.273 0.000 1.055 250 V CA 1.501 63.282 62.300 -0.866 0.000 1.049 250 V CB -0.384 30.755 31.823 -1.140 0.000 0.662 250 V HN 0.173 nan 8.190 nan 0.000 0.455 251 K N 0.415 120.684 120.400 -0.219 0.000 2.057 251 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 251 K C 2.347 178.964 176.600 0.029 0.000 1.049 251 K CA 1.508 57.755 56.287 -0.066 0.000 0.931 251 K CB -0.453 32.014 32.500 -0.055 0.000 0.714 251 K HN 0.469 nan 8.250 nan 0.000 0.440 252 A N 0.981 123.819 122.820 0.029 0.000 1.940 252 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 252 A C 1.967 179.671 177.584 0.199 0.000 1.176 252 A CA 1.242 53.335 52.037 0.094 0.000 0.631 252 A CB -0.650 18.397 19.000 0.078 0.000 0.814 252 A HN 0.332 nan 8.150 nan 0.000 0.446 253 F N 0.386 120.355 119.950 0.032 0.000 2.234 253 F HA -0.035 4.492 4.527 -0.001 0.000 0.299 253 F C 1.851 177.767 175.800 0.195 0.000 1.087 253 F CA 0.982 59.073 58.000 0.152 0.000 1.340 253 F CB -0.246 38.888 39.000 0.224 0.000 1.031 253 F HN 0.131 nan 8.300 nan 0.000 0.500 254 L N -1.321 120.002 121.223 0.167 0.000 2.027 254 L HA -0.273 4.067 4.340 -0.001 0.000 0.206 254 L C 2.603 179.547 176.870 0.123 0.000 1.074 254 L CA 1.350 56.280 54.840 0.150 0.000 0.745 254 L CB -1.079 41.094 42.059 0.190 0.000 0.898 254 L HN 0.152 nan 8.230 nan 0.000 0.433 255 C N -1.268 117.971 119.300 -0.101 0.000 2.429 255 C HA -0.217 4.242 4.460 -0.001 0.000 0.277 255 C C 2.719 177.581 174.990 -0.213 0.000 1.262 255 C CA 0.320 58.987 59.018 -0.586 0.000 1.733 255 C CB -0.888 26.534 27.740 -0.529 0.000 2.010 255 C HN 0.519 nan 8.230 nan 0.000 0.483 256 Y N 2.784 123.008 120.300 -0.126 0.000 2.097 256 Y HA -0.191 4.358 4.550 -0.001 0.000 0.282 256 Y C 2.346 178.165 175.900 -0.135 0.000 1.152 256 Y CA 1.981 60.039 58.100 -0.071 0.000 1.136 256 Y CB -0.646 37.815 38.460 0.003 0.000 0.975 256 Y HN 0.344 nan 8.280 nan 0.000 0.498 257 N N 0.148 118.722 118.700 -0.210 0.000 2.331 257 N HA -0.083 4.656 4.740 -0.001 0.000 0.180 257 N C 1.896 177.349 175.510 -0.095 0.000 1.019 257 N CA 0.967 53.805 53.050 -0.353 0.000 0.881 257 N CB -0.306 37.822 38.487 -0.598 0.000 0.972 257 N HN 0.511 nan 8.380 nan 0.000 0.435 258 A N 1.822 124.625 122.820 -0.028 0.000 1.898 258 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 258 A C 2.018 179.559 177.584 -0.071 0.000 1.181 258 A CA 1.145 53.070 52.037 -0.188 0.000 0.620 258 A CB -0.325 18.358 19.000 -0.528 0.000 0.819 258 A HN 0.203 nan 8.150 nan 0.000 0.442 259 N N 0.135 118.807 118.700 -0.048 0.000 2.166 259 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 259 N C 1.576 177.066 175.510 -0.033 0.000 1.019 259 N CA 1.509 54.561 53.050 0.004 0.000 0.856 259 N CB -0.295 38.191 38.487 -0.001 0.000 0.993 259 N HN 0.590 nan 8.380 nan 0.000 0.426 260 K N 0.781 121.106 120.400 -0.124 0.000 2.097 260 K HA 0.074 4.393 4.320 -0.001 0.000 0.205 260 K C 2.120 178.738 176.600 0.031 0.000 1.050 260 K CA 1.053 57.284 56.287 -0.093 0.000 0.938 260 K CB -0.085 32.291 32.500 -0.207 0.000 0.718 260 K HN 0.090 nan 8.250 nan 0.000 0.442 261 A N 1.610 124.478 122.820 0.079 0.000 1.883 261 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 261 A C 2.152 179.868 177.584 0.220 0.000 1.186 261 A CA 1.323 53.486 52.037 0.210 0.000 0.624 261 A CB -0.751 18.462 19.000 0.355 0.000 0.822 261 A HN 0.156 nan 8.150 nan 0.000 0.444 262 L N -1.294 120.059 121.223 0.217 0.000 2.042 262 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 262 L C 2.887 179.860 176.870 0.172 0.000 1.076 262 L CA 1.749 56.741 54.840 0.254 0.000 0.749 262 L CB -0.449 41.733 42.059 0.206 0.000 0.893 262 L HN 0.434 nan 8.230 nan 0.000 0.432 263 M N -0.891 118.776 119.600 0.112 0.000 2.229 263 M HA -0.191 4.288 4.480 -0.001 0.000 0.264 263 M C 1.801 178.144 176.300 0.072 0.000 1.063 263 M CA 1.621 56.970 55.300 0.081 0.000 1.114 263 M CB -0.530 32.107 32.600 0.061 0.000 1.387 263 M HN 0.310 nan 8.290 nan 0.000 0.420 264 N N 0.317 119.072 118.700 0.091 0.000 2.364 264 N HA -0.091 4.649 4.740 -0.001 0.000 0.183 264 N C 1.225 176.753 175.510 0.030 0.000 1.022 264 N CA 0.749 53.860 53.050 0.102 0.000 0.883 264 N CB 0.006 38.574 38.487 0.135 0.000 0.965 264 N HN 0.343 nan 8.380 nan 0.000 0.438 265 L N -0.682 120.520 121.223 -0.035 0.000 2.592 265 L HA 0.208 4.548 4.340 -0.001 0.000 0.227 265 L C 1.222 177.904 176.870 -0.313 0.000 1.127 265 L CA -0.033 54.719 54.840 -0.145 0.000 0.884 265 L CB 0.256 42.166 42.059 -0.248 0.000 1.065 265 L HN 0.192 nan 8.230 nan 0.000 0.457 266 G N -1.241 107.437 108.800 -0.203 0.000 2.157 266 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.248 266 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.248 266 G C -0.072 174.704 174.900 -0.206 0.000 0.979 266 G CA -0.292 44.684 45.100 -0.207 0.000 0.650 266 G HN 0.192 nan 8.290 nan 0.000 0.529 267 Y N 0.722 121.074 120.300 0.088 0.000 2.458 267 Y HA 0.667 5.217 4.550 -0.001 0.000 0.322 267 Y C 0.881 176.809 175.900 0.045 0.000 1.259 267 Y CA -1.544 56.594 58.100 0.064 0.000 1.302 267 Y CB 0.536 39.035 38.460 0.066 0.000 1.314 267 Y HN 0.026 nan 8.280 nan 0.000 0.509 268 E N 0.548 120.876 120.200 0.214 0.000 2.349 268 E HA 0.406 4.756 4.350 -0.001 0.000 0.265 268 E C -0.352 176.296 176.600 0.079 0.000 1.064 268 E CA -0.522 55.944 56.400 0.109 0.000 0.886 268 E CB 1.027 30.770 29.700 0.071 0.000 1.036 268 E HN 0.694 nan 8.360 nan 0.000 0.413 269 A N 2.089 124.942 122.820 0.054 0.000 2.565 269 A HA -0.016 4.303 4.320 -0.001 0.000 0.237 269 A C 0.818 178.400 177.584 -0.003 0.000 1.053 269 A CA 0.055 52.117 52.037 0.042 0.000 0.755 269 A CB 0.090 19.116 19.000 0.044 0.000 0.980 269 A HN 0.546 nan 8.150 nan 0.000 0.506 270 L N 2.231 123.431 121.223 -0.037 0.000 2.388 270 L HA 0.428 4.767 4.340 -0.001 0.000 0.209 270 L C 0.036 176.700 176.870 -0.343 0.000 1.061 270 L CA 0.725 55.427 54.840 -0.230 0.000 0.834 270 L CB -0.108 41.715 42.059 -0.393 0.000 1.029 270 L HN 0.569 nan 8.230 nan 0.000 0.473 271 F N 2.966 122.845 119.950 -0.118 0.000 2.420 271 F HA 0.427 4.953 4.527 -0.001 0.000 0.352 271 F C -1.670 174.108 175.800 -0.036 0.000 1.108 271 F CA -2.493 55.449 58.000 -0.097 0.000 1.162 271 F CB -0.143 38.790 39.000 -0.112 0.000 1.118 271 F HN 0.014 nan 8.300 nan 0.000 0.510 272 P HA 0.042 nan 4.420 nan 0.000 0.272 272 P C -2.129 175.242 177.300 0.118 0.000 1.240 272 P CA -1.144 62.005 63.100 0.083 0.000 0.791 272 P CB 0.592 32.321 31.700 0.048 0.000 0.978 273 P HA -0.186 nan 4.420 nan 0.000 0.218 273 P C 1.232 178.591 177.300 0.097 0.000 1.148 273 P CA 1.631 64.792 63.100 0.101 0.000 0.822 273 P CB -0.076 31.672 31.700 0.079 0.000 0.784 274 E N -0.155 120.095 120.200 0.084 0.000 2.418 274 E HA -0.094 4.256 4.350 -0.001 0.000 0.197 274 E C 1.720 178.374 176.600 0.092 0.000 1.026 274 E CA 0.821 57.267 56.400 0.076 0.000 0.862 274 E CB -0.710 29.026 29.700 0.060 0.000 0.799 274 E HN 0.365 nan 8.360 nan 0.000 0.518 275 M N -0.092 119.581 119.600 0.122 0.000 2.461 275 M HA 0.253 4.733 4.480 -0.001 0.000 0.255 275 M C 1.380 177.757 176.300 0.128 0.000 1.137 275 M CA 0.611 55.996 55.300 0.142 0.000 1.086 275 M CB 0.770 33.504 32.600 0.224 0.000 1.356 275 M HN 0.124 nan 8.290 nan 0.000 0.487 276 A N 0.059 122.964 122.820 0.143 0.000 2.713 276 A HA 0.171 4.490 4.320 -0.001 0.000 0.296 276 A C -0.341 177.339 177.584 0.160 0.000 1.255 276 A CA -0.277 51.861 52.037 0.168 0.000 0.955 276 A CB -0.449 18.680 19.000 0.214 0.000 1.149 276 A HN 0.232 nan 8.150 nan 0.000 0.538 277 D N 1.100 121.565 120.400 0.108 0.000 2.453 277 D HA 0.328 4.967 4.640 -0.001 0.000 0.223 277 D C -0.212 176.117 176.300 0.049 0.000 1.183 277 D CA 0.227 54.272 54.000 0.075 0.000 0.933 277 D CB 0.403 41.241 40.800 0.063 0.000 1.038 277 D HN 0.057 nan 8.370 nan 0.000 0.513 278 V N 4.188 124.105 119.914 0.004 0.000 2.583 278 V HA 0.099 4.218 4.120 -0.001 0.000 0.287 278 V C 0.948 177.031 176.094 -0.019 0.000 1.051 278 V CA -0.873 61.418 62.300 -0.015 0.000 1.010 278 V CB 0.934 32.667 31.823 -0.149 0.000 0.988 278 V HN 0.555 nan 8.190 nan 0.000 0.478 279 N N 6.860 125.569 118.700 0.015 0.000 2.411 279 N HA 0.030 4.770 4.740 -0.001 0.000 0.265 279 N C -1.107 174.385 175.510 -0.030 0.000 1.266 279 N CA -1.005 52.051 53.050 0.010 0.000 0.889 279 N CB 0.916 39.429 38.487 0.043 0.000 1.069 279 N HN 0.457 nan 8.380 nan 0.000 0.476 280 P HA -0.238 nan 4.420 nan 0.000 0.220 280 P C 0.637 177.903 177.300 -0.057 0.000 1.144 280 P CA 1.130 64.208 63.100 -0.038 0.000 0.800 280 P CB 0.093 31.781 31.700 -0.020 0.000 0.772 281 A N 0.047 122.830 122.820 -0.062 0.000 1.930 281 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 281 A C 2.260 179.754 177.584 -0.150 0.000 1.175 281 A CA 1.167 53.147 52.037 -0.096 0.000 0.627 281 A CB -1.063 17.883 19.000 -0.090 0.000 0.815 281 A HN 0.049 nan 8.150 nan 0.000 0.443 282 I N -0.043 120.427 120.570 -0.167 0.000 2.286 282 I HA -0.167 4.003 4.170 -0.001 0.000 0.245 282 I C 2.434 178.444 176.117 -0.178 0.000 1.104 282 I CA 1.047 62.186 61.300 -0.269 0.000 1.397 282 I CB -1.371 36.432 38.000 -0.328 0.000 1.072 282 I HN 0.286 nan 8.210 nan 0.000 0.417 283 L N 0.726 121.882 121.223 -0.112 0.000 2.083 283 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 283 L C 2.819 179.665 176.870 -0.039 0.000 1.083 283 L CA 1.356 56.165 54.840 -0.052 0.000 0.752 283 L CB -0.735 41.289 42.059 -0.059 0.000 0.899 283 L HN 0.184 nan 8.230 nan 0.000 0.433 284 A N 0.116 122.897 122.820 -0.064 0.000 1.873 284 A HA -0.133 4.187 4.320 -0.001 0.000 0.215 284 A C 2.528 180.065 177.584 -0.078 0.000 1.186 284 A CA 1.659 53.659 52.037 -0.061 0.000 0.616 284 A CB -0.695 18.264 19.000 -0.067 0.000 0.823 284 A HN 0.384 nan 8.150 nan 0.000 0.442 285 A N -0.828 121.923 122.820 -0.116 0.000 1.969 285 A HA 0.016 4.336 4.320 -0.001 0.000 0.218 285 A C 2.076 179.594 177.584 -0.110 0.000 1.169 285 A CA 1.609 53.565 52.037 -0.136 0.000 0.635 285 A CB -0.508 18.371 19.000 -0.202 0.000 0.810 285 A HN 0.570 nan 8.150 nan 0.000 0.445 286 L N 0.301 121.479 121.223 -0.075 0.000 2.056 286 L HA -0.021 4.318 4.340 -0.001 0.000 0.207 286 L C 1.183 178.042 176.870 -0.018 0.000 1.078 286 L CA 2.269 57.103 54.840 -0.011 0.000 0.749 286 L CB -0.147 41.974 42.059 0.103 0.000 0.901 286 L HN 0.435 nan 8.230 nan 0.000 0.433 287 S N -1.710 113.979 115.700 -0.019 0.000 2.293 287 S HA 0.558 5.028 4.470 -0.001 0.000 0.154 287 S C -2.138 172.440 174.600 -0.037 0.000 1.602 287 S CA -1.287 56.898 58.200 -0.025 0.000 1.260 287 S CB 0.061 63.265 63.200 0.006 0.000 1.270 287 S HN 0.043 nan 8.310 nan 0.000 0.416 288 P HA 0.000 nan 4.420 nan 0.000 0.216 288 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 288 P CB 0.000 31.658 31.700 -0.070 0.000 0.726