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 2baw_1_B DATA FIRST_RESID 211 DATA SEQUENCE LKAFSKHIYN AYLKNFNMTK KKARSILTXX XXXXXPFVIH DIETLWQAEK DATA SEQUENCE GLXXXXXXXX XXXXKEISVH VFYRCQCTTV ETVRELTEFA KSIPSFSSLF DATA SEQUENCE LNDQVTLLKY GVHEAIFAML ASIVNKDGLL VANGSGFVTR EFLRSLRKPF DATA SEQUENCE SDIIEPKFEF AVKFNALELD DSDLALFIAA IILCGDRPGL MNVPRVEAIQ DATA SEQUENCE DTILRALEFH LQANHPDAQQ LFPKLLQKMA DLRQLVTEHA QMMQRIKKTE DATA SEQUENCE TETSLHPLLQ EIYKDMY 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 211 L HA 0.000 nan 4.340 nan 0.000 0.249 211 L C 0.000 176.919 176.870 0.082 0.000 1.165 211 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 211 L CB 0.000 41.866 42.059 -0.321 0.000 0.961 212 K N 1.104 121.533 120.400 0.048 0.000 2.002 212 K HA 0.102 5.009 4.320 0.979 0.000 0.209 212 K C 1.860 178.587 176.600 0.211 0.000 1.048 212 K CA 2.072 58.485 56.287 0.210 0.000 0.930 212 K CB -0.360 32.260 32.500 0.201 0.000 0.714 212 K HN 0.328 nan 8.250 nan 0.000 0.438 213 A N -0.512 122.407 122.820 0.164 0.000 2.067 213 A HA -0.068 4.840 4.320 0.979 0.000 0.219 213 A C 2.106 179.812 177.584 0.204 0.000 1.158 213 A CA 1.176 53.309 52.037 0.160 0.000 0.661 213 A CB -0.770 18.297 19.000 0.111 0.000 0.801 213 A HN 0.482 nan 8.150 nan 0.000 0.452 214 F N 1.046 121.043 119.950 0.079 0.000 2.128 214 F HA -0.026 5.089 4.527 0.980 0.000 0.295 214 F C 2.705 178.593 175.800 0.147 0.000 1.100 214 F CA 1.757 59.812 58.000 0.092 0.000 1.260 214 F CB -0.391 38.637 39.000 0.048 0.000 1.009 214 F HN 0.286 nan 8.300 nan 0.000 0.476 215 S N -0.061 115.816 115.700 0.294 0.000 2.402 215 S HA -0.176 4.881 4.470 0.979 0.000 0.229 215 S C 1.991 176.664 174.600 0.121 0.000 1.021 215 S CA 1.500 59.807 58.200 0.179 0.000 0.974 215 S CB -0.572 62.770 63.200 0.237 0.000 0.800 215 S HN 0.413 nan 8.310 nan 0.000 0.484 216 K N -0.568 119.937 120.400 0.174 0.000 2.116 216 K HA -0.011 4.897 4.320 0.979 0.000 0.203 216 K C 2.004 178.709 176.600 0.175 0.000 1.052 216 K CA 0.956 57.371 56.287 0.212 0.000 0.952 216 K CB -0.156 32.466 32.500 0.203 0.000 0.729 216 K HN 0.679 nan 8.250 nan 0.000 0.446 217 H N 0.677 119.761 119.070 0.024 0.000 2.387 217 H HA 0.002 5.146 4.556 0.980 0.000 0.299 217 H C 1.668 176.973 175.328 -0.039 0.000 1.090 217 H CA 1.599 57.629 56.048 -0.030 0.000 1.332 217 H CB 0.090 29.799 29.762 -0.087 0.000 1.386 217 H HN 0.080 nan 8.280 nan 0.000 0.516 218 I N -0.480 120.053 120.570 -0.063 0.000 2.353 218 I HA -0.244 4.513 4.170 0.979 0.000 0.248 218 I C 1.863 178.108 176.117 0.213 0.000 1.119 218 I CA 0.863 62.156 61.300 -0.011 0.000 1.417 218 I CB -0.307 37.634 38.000 -0.098 0.000 1.078 218 I HN 0.340 nan 8.210 nan 0.000 0.421 219 Y N 2.321 122.635 120.300 0.024 0.000 2.145 219 Y HA -0.279 4.859 4.550 0.979 0.000 0.286 219 Y C 2.181 178.144 175.900 0.104 0.000 1.145 219 Y CA 1.735 59.863 58.100 0.047 0.000 1.148 219 Y CB -0.750 37.719 38.460 0.014 0.000 0.981 219 Y HN 0.182 nan 8.280 nan 0.000 0.507 220 N N 0.041 118.716 118.700 -0.041 0.000 2.069 220 N HA -0.193 5.135 4.740 0.979 0.000 0.191 220 N C 2.055 177.496 175.510 -0.114 0.000 1.031 220 N CA 1.910 54.866 53.050 -0.156 0.000 0.852 220 N CB -0.617 37.792 38.487 -0.130 0.000 1.018 220 N HN 0.455 nan 8.380 nan 0.000 0.423 221 A N -0.141 122.624 122.820 -0.091 0.000 1.908 221 A HA -0.226 4.682 4.320 0.979 0.000 0.218 221 A C 2.095 179.789 177.584 0.184 0.000 1.181 221 A CA 1.434 53.471 52.037 0.000 0.000 0.627 221 A CB -1.087 17.879 19.000 -0.057 0.000 0.818 221 A HN 0.555 nan 8.150 nan 0.000 0.445 222 Y N 0.268 120.646 120.300 0.129 0.000 2.242 222 Y HA -0.068 5.070 4.550 0.980 0.000 0.291 222 Y C 1.850 177.707 175.900 -0.072 0.000 1.137 222 Y CA 1.603 59.657 58.100 -0.077 0.000 1.181 222 Y CB -0.189 38.282 38.460 0.019 0.000 0.989 222 Y HN 0.209 nan 8.280 nan 0.000 0.527 223 L N 0.629 121.870 121.223 0.030 0.000 2.217 223 L HA -0.155 4.772 4.340 0.979 0.000 0.211 223 L C 2.079 178.862 176.870 -0.144 0.000 1.107 223 L CA 1.796 56.581 54.840 -0.092 0.000 0.783 223 L CB -0.380 41.542 42.059 -0.228 0.000 0.919 223 L HN 0.277 nan 8.230 nan 0.000 0.442 224 K N -1.931 118.371 120.400 -0.164 0.000 2.358 224 K HA 0.105 5.012 4.320 0.979 0.000 0.197 224 K C 0.823 177.287 176.600 -0.227 0.000 1.025 224 K CA 0.276 56.465 56.287 -0.163 0.000 1.104 224 K CB 0.235 32.658 32.500 -0.128 0.000 0.855 224 K HN 0.159 nan 8.250 nan 0.000 0.531 225 N N -0.519 117.953 118.700 -0.381 0.000 2.317 225 N HA 0.189 5.517 4.740 0.979 0.000 0.199 225 N C -1.114 173.960 175.510 -0.726 0.000 1.145 225 N CA -0.239 52.466 53.050 -0.576 0.000 0.882 225 N CB 0.557 38.621 38.487 -0.705 0.000 1.113 225 N HN -0.017 nan 8.380 nan 0.000 0.486 226 F N 1.304 121.056 119.950 -0.330 0.000 2.375 226 F HA 0.309 5.423 4.527 0.978 0.000 0.361 226 F C 1.134 176.779 175.800 -0.259 0.000 1.117 226 F CA -1.756 56.023 58.000 -0.368 0.000 1.037 226 F CB 0.680 39.289 39.000 -0.652 0.000 1.192 226 F HN 0.051 nan 8.300 nan 0.000 0.452 227 N N 2.021 120.718 118.700 -0.005 0.000 2.025 227 N HA -0.234 5.093 4.740 0.979 0.000 0.194 227 N C 0.895 176.399 175.510 -0.010 0.000 1.044 227 N CA 1.122 54.160 53.050 -0.020 0.000 0.851 227 N CB -0.148 38.329 38.487 -0.017 0.000 1.036 227 N HN 0.432 nan 8.380 nan 0.000 0.422 228 M N 2.665 122.260 119.600 -0.008 0.000 2.435 228 M HA 0.199 5.267 4.480 0.979 0.000 0.344 228 M C -0.560 175.732 176.300 -0.014 0.000 1.329 228 M CA -0.807 54.491 55.300 -0.003 0.000 1.320 228 M CB -0.224 32.376 32.600 -0.001 0.000 1.309 228 M HN 0.355 nan 8.290 nan 0.000 0.451 229 T N 0.320 114.885 114.554 0.019 0.000 2.813 229 T HA 0.219 5.156 4.350 0.979 0.000 0.297 229 T C 1.063 175.824 174.700 0.102 0.000 1.036 229 T CA -0.480 61.670 62.100 0.083 0.000 1.044 229 T CB 0.896 69.857 68.868 0.154 0.000 0.993 229 T HN 0.752 nan 8.240 nan 0.000 0.535 230 K N 0.199 120.690 120.400 0.151 0.000 2.147 230 K HA -0.047 4.860 4.320 0.979 0.000 0.205 230 K C 0.505 177.167 176.600 0.104 0.000 1.049 230 K CA 0.817 57.176 56.287 0.120 0.000 0.936 230 K CB 0.035 32.614 32.500 0.133 0.000 0.722 230 K HN 0.331 nan 8.250 nan 0.000 0.446 231 K N 1.228 121.699 120.400 0.119 0.000 2.518 231 K HA 0.075 4.982 4.320 0.979 0.000 0.244 231 K C -0.076 176.572 176.600 0.080 0.000 1.232 231 K CA 0.190 56.535 56.287 0.096 0.000 1.189 231 K CB 1.026 33.590 32.500 0.108 0.000 1.737 231 K HN 0.191 nan 8.250 nan 0.000 0.333 232 K N -1.081 119.360 120.400 0.068 0.000 2.387 232 K HA 0.024 4.931 4.320 0.979 0.000 0.166 232 K C 1.337 177.969 176.600 0.053 0.000 2.438 232 K CA 0.660 56.979 56.287 0.055 0.000 1.319 232 K CB -0.661 31.871 32.500 0.054 0.000 2.710 232 K HN 0.099 nan 8.250 nan 0.000 0.450 233 A N 1.745 124.601 122.820 0.061 0.000 1.933 233 A HA -0.096 4.811 4.320 0.979 0.000 0.218 233 A C 1.789 179.413 177.584 0.068 0.000 1.175 233 A CA 1.254 53.331 52.037 0.068 0.000 0.628 233 A CB -0.335 18.708 19.000 0.072 0.000 0.814 233 A HN 0.205 nan 8.150 nan 0.000 0.444 234 R N 0.042 120.579 120.500 0.063 0.000 2.189 234 R HA 0.049 4.976 4.340 0.979 0.000 0.218 234 R C 2.097 178.420 176.300 0.038 0.000 1.074 234 R CA 1.203 57.334 56.100 0.052 0.000 0.991 234 R CB -0.734 29.597 30.300 0.051 0.000 0.883 234 R HN 0.543 nan 8.270 nan 0.000 0.457 235 S N 1.203 116.926 115.700 0.039 0.000 2.395 235 S HA 0.041 5.099 4.470 0.979 0.000 0.225 235 S C 1.625 176.238 174.600 0.023 0.000 1.027 235 S CA 0.608 58.825 58.200 0.029 0.000 0.965 235 S CB 0.054 63.273 63.200 0.031 0.000 0.812 235 S HN 0.425 nan 8.310 nan 0.000 0.482 236 I N -0.762 119.826 120.570 0.030 0.000 3.801 236 I HA 0.505 5.263 4.170 0.979 0.000 0.338 236 I C 0.485 176.615 176.117 0.021 0.000 1.513 236 I CA 0.121 61.437 61.300 0.026 0.000 1.197 236 I CB 0.185 38.208 38.000 0.038 0.000 1.300 236 I HN 0.144 nan 8.210 nan 0.000 0.433 237 L N -0.214 121.013 121.223 0.008 0.000 4.478 237 L HA 0.415 5.343 4.340 0.979 0.000 0.444 237 L C 1.195 178.048 176.870 -0.028 0.000 1.013 237 L CA 0.701 55.532 54.840 -0.014 0.000 1.688 237 L CB 0.070 42.156 42.059 0.045 0.000 1.834 237 L HN 0.393 nan 8.230 nan 0.000 0.629 247 F N 2.207 122.200 119.950 0.072 0.000 2.578 247 F HA 0.235 5.339 4.527 0.962 0.000 0.381 247 F C 0.265 176.144 175.800 0.131 0.000 1.069 247 F CA 0.226 58.271 58.000 0.076 0.000 1.231 247 F CB 0.711 39.741 39.000 0.050 0.000 1.086 247 F HN 0.088 nan 8.300 nan 0.000 0.564 248 V N 8.650 128.392 119.914 -0.286 0.000 2.368 248 V HA 0.166 4.873 4.120 0.979 0.000 0.266 248 V C 0.280 176.327 176.094 -0.079 0.000 1.045 248 V CA -0.450 61.819 62.300 -0.051 0.000 0.899 248 V CB 0.560 32.357 31.823 -0.043 0.000 1.006 248 V HN 0.482 nan 8.190 nan 0.000 0.470 249 I N 6.173 126.776 120.570 0.054 0.000 2.297 249 I HA 0.344 5.102 4.170 0.979 0.000 0.291 249 I C 0.831 176.848 176.117 -0.166 0.000 1.033 249 I CA -0.024 61.242 61.300 -0.057 0.000 1.253 249 I CB 0.491 38.471 38.000 -0.034 0.000 1.396 249 I HN 0.915 nan 8.210 nan 0.000 0.476 250 H N 1.952 120.785 119.070 -0.395 0.000 3.540 250 H HA 0.361 5.508 4.556 0.984 0.000 0.259 250 H C -0.683 174.431 175.328 -0.356 0.000 1.197 250 H CA -0.605 55.254 56.048 -0.316 0.000 1.136 250 H CB 0.408 30.124 29.762 -0.077 0.000 1.605 250 H HN 0.535 nan 8.280 nan 0.000 0.657 251 D N -0.525 119.369 120.400 -0.844 0.000 2.768 251 D HA 0.109 5.336 4.640 0.979 0.000 0.327 251 D C 0.785 176.902 176.300 -0.305 0.000 1.302 251 D CA -0.845 52.921 54.000 -0.390 0.000 0.897 251 D CB 0.294 40.926 40.800 -0.280 0.000 1.420 251 D HN 0.040 nan 8.370 nan 0.000 0.494 252 I N 0.051 120.608 120.570 -0.021 0.000 2.226 252 I HA -0.196 4.561 4.170 0.979 0.000 0.245 252 I C 2.365 178.503 176.117 0.034 0.000 1.100 252 I CA 1.356 62.679 61.300 0.039 0.000 1.374 252 I CB -0.094 37.938 38.000 0.053 0.000 1.057 252 I HN 0.506 nan 8.210 nan 0.000 0.413 253 E N 0.553 120.751 120.200 -0.003 0.000 2.031 253 E HA -0.246 4.692 4.350 0.979 0.000 0.193 253 E C 2.213 178.922 176.600 0.182 0.000 0.994 253 E CA 2.306 58.763 56.400 0.095 0.000 0.800 253 E CB -0.018 29.708 29.700 0.043 0.000 0.752 253 E HN 0.579 nan 8.360 nan 0.000 0.447 254 T N 0.168 114.743 114.554 0.035 0.000 2.788 254 T HA -0.191 4.746 4.350 0.979 0.000 0.268 254 T C 2.015 176.855 174.700 0.233 0.000 1.044 254 T CA 1.172 63.367 62.100 0.159 0.000 1.139 254 T CB -0.419 68.407 68.868 -0.070 0.000 0.867 254 T HN 0.121 nan 8.240 nan 0.000 0.454 255 L N -0.068 121.188 121.223 0.056 0.000 2.046 255 L HA 0.126 5.053 4.340 0.979 0.000 0.208 255 L C 2.308 179.260 176.870 0.137 0.000 1.077 255 L CA 1.526 56.413 54.840 0.079 0.000 0.747 255 L CB -1.154 40.924 42.059 0.031 0.000 0.896 255 L HN 0.508 nan 8.230 nan 0.000 0.432 256 W N 0.876 122.169 121.300 -0.011 0.000 2.338 256 W HA -0.264 4.966 4.660 0.949 0.000 0.304 256 W C 2.517 179.022 176.519 -0.023 0.000 1.212 256 W CA 2.380 59.710 57.345 -0.026 0.000 1.264 256 W CB -0.277 29.165 29.460 -0.029 0.000 1.142 256 W HN 0.538 nan 8.180 nan 0.000 0.512 257 Q N -0.783 118.977 119.800 -0.066 0.000 2.389 257 Q HA 0.120 5.047 4.340 0.979 0.000 0.204 257 Q C 2.062 177.820 176.000 -0.404 0.000 0.944 257 Q CA 1.036 56.641 55.803 -0.330 0.000 0.908 257 Q CB -0.636 28.047 28.738 -0.093 0.000 1.002 257 Q HN 0.224 nan 8.270 nan 0.000 0.493 258 A N 2.082 124.775 122.820 -0.211 0.000 1.898 258 A HA -0.155 4.752 4.320 0.979 0.000 0.216 258 A C 1.991 179.459 177.584 -0.193 0.000 1.181 258 A CA 1.199 53.097 52.037 -0.231 0.000 0.620 258 A CB -0.274 18.773 19.000 0.079 0.000 0.819 258 A HN 0.243 nan 8.150 nan 0.000 0.442 259 E N 0.226 120.337 120.200 -0.149 0.000 2.265 259 E HA -0.157 4.781 4.350 0.979 0.000 0.196 259 E C 1.754 178.214 176.600 -0.232 0.000 0.996 259 E CA 1.058 57.377 56.400 -0.135 0.000 0.832 259 E CB -0.125 29.515 29.700 -0.099 0.000 0.756 259 E HN 0.662 nan 8.360 nan 0.000 0.491 260 K N -0.541 119.637 120.400 -0.369 0.000 2.054 260 K HA 0.054 4.962 4.320 0.979 0.000 0.207 260 K C 1.500 177.932 176.600 -0.279 0.000 1.031 260 K CA 1.014 57.076 56.287 -0.375 0.000 0.952 260 K CB 0.068 32.242 32.500 -0.543 0.000 0.775 260 K HN -0.020 nan 8.250 nan 0.000 0.447 261 G N 1.646 110.250 108.800 -0.326 0.000 4.464 261 G HA2 0.419 4.966 3.960 0.979 0.000 0.297 261 G HA3 0.419 4.966 3.960 0.979 0.000 0.297 261 G C -0.408 174.334 174.900 -0.263 0.000 1.342 261 G CA -0.205 44.729 45.100 -0.276 0.000 1.335 261 G HN -0.040 nan 8.290 nan 0.000 0.609 276 E N 0.741 120.953 120.200 0.020 0.000 2.423 276 E HA 0.551 5.489 4.350 0.979 0.000 0.280 276 E C 0.520 177.126 176.600 0.011 0.000 1.030 276 E CA -0.799 55.605 56.400 0.007 0.000 0.812 276 E CB 1.524 31.219 29.700 -0.008 0.000 1.313 276 E HN 0.517 nan 8.360 nan 0.000 0.456 277 I N 1.345 121.932 120.570 0.029 0.000 2.151 277 I HA -0.282 4.475 4.170 0.979 0.000 0.243 277 I C 1.804 177.927 176.117 0.010 0.000 1.080 277 I CA 2.185 63.531 61.300 0.077 0.000 1.339 277 I CB -0.216 37.856 38.000 0.120 0.000 1.039 277 I HN 0.631 nan 8.210 nan 0.000 0.409 278 S N -0.403 115.241 115.700 -0.092 0.000 2.368 278 S HA -0.129 4.929 4.470 0.979 0.000 0.224 278 S C 2.046 176.308 174.600 -0.563 0.000 1.029 278 S CA 1.506 59.571 58.200 -0.224 0.000 0.988 278 S CB -0.521 62.624 63.200 -0.092 0.000 0.838 278 S HN 0.382 nan 8.310 nan 0.000 0.462 279 V N 1.294 120.855 119.914 -0.589 0.000 2.358 279 V HA -0.168 4.540 4.120 0.979 0.000 0.246 279 V C 2.233 177.976 176.094 -0.585 0.000 1.047 279 V CA 2.005 63.829 62.300 -0.794 0.000 1.035 279 V CB -0.761 30.724 31.823 -0.564 0.000 0.658 279 V HN 0.521 nan 8.190 nan 0.000 0.452 280 H N -0.048 118.846 119.070 -0.294 0.000 2.387 280 H HA -0.134 4.508 4.556 0.143 0.000 0.299 280 H C 2.020 177.353 175.328 0.008 0.000 1.090 280 H CA 2.072 58.082 56.048 -0.064 0.000 1.332 280 H CB -0.047 29.748 29.762 0.054 0.000 1.386 280 H HN 0.205 nan 8.280 nan 0.000 0.516 281 V N 0.090 120.006 119.914 0.004 0.000 2.358 281 V HA -0.198 4.509 4.120 0.979 0.000 0.246 281 V C 2.206 178.300 176.094 -0.000 0.000 1.047 281 V CA 1.701 64.026 62.300 0.041 0.000 1.035 281 V CB -0.868 31.016 31.823 0.102 0.000 0.658 281 V HN 0.397 nan 8.190 nan 0.000 0.452 282 F N 0.443 120.240 119.950 -0.254 0.000 2.065 282 F HA -0.267 4.834 4.527 0.957 0.000 0.298 282 F C 2.347 178.132 175.800 -0.025 0.000 1.112 282 F CA 1.834 59.721 58.000 -0.189 0.000 1.212 282 F CB -0.531 38.178 39.000 -0.486 0.000 0.975 282 F HN 0.162 nan 8.300 nan 0.000 0.476 283 Y N 0.579 120.807 120.300 -0.121 0.000 2.165 283 Y HA -0.204 4.919 4.550 0.955 0.000 0.286 283 Y C 2.671 178.437 175.900 -0.223 0.000 1.155 283 Y CA 1.367 59.353 58.100 -0.191 0.000 1.164 283 Y CB -1.133 37.237 38.460 -0.150 0.000 0.978 283 Y HN 0.018 nan 8.280 nan 0.000 0.513 284 R N -0.716 119.742 120.500 -0.070 0.000 2.120 284 R HA -0.159 4.769 4.340 0.979 0.000 0.234 284 R C 2.281 178.552 176.300 -0.048 0.000 1.123 284 R CA 1.298 57.356 56.100 -0.069 0.000 0.975 284 R CB -1.312 28.957 30.300 -0.052 0.000 0.866 284 R HN 0.380 nan 8.270 nan 0.000 0.446 285 C N 0.518 119.780 119.300 -0.064 0.000 2.446 285 C HA -0.059 4.989 4.460 0.979 0.000 0.277 285 C C 2.658 177.588 174.990 -0.100 0.000 1.275 285 C CA 0.452 59.435 59.018 -0.058 0.000 1.727 285 C CB -0.752 26.969 27.740 -0.032 0.000 2.010 285 C HN 0.515 nan 8.230 nan 0.000 0.486 286 Q N -0.335 119.356 119.800 -0.182 0.000 2.084 286 Q HA -0.204 4.723 4.340 0.979 0.000 0.202 286 Q C 2.431 178.355 176.000 -0.128 0.000 0.978 286 Q CA 1.861 57.573 55.803 -0.152 0.000 0.844 286 Q CB -0.435 28.216 28.738 -0.145 0.000 0.898 286 Q HN 0.725 nan 8.270 nan 0.000 0.426 287 C N 0.483 119.727 119.300 -0.094 0.000 2.393 287 C HA -0.183 4.864 4.460 0.979 0.000 0.276 287 C C 2.891 177.826 174.990 -0.091 0.000 1.215 287 C CA 1.532 60.499 59.018 -0.085 0.000 1.743 287 C CB -1.205 26.503 27.740 -0.052 0.000 2.044 287 C HN 0.598 nan 8.230 nan 0.000 0.464 288 T N 0.230 114.741 114.554 -0.071 0.000 2.674 288 T HA -0.180 4.758 4.350 0.979 0.000 0.265 288 T C 1.757 176.401 174.700 -0.093 0.000 1.039 288 T CA 2.208 64.269 62.100 -0.065 0.000 1.150 288 T CB -0.690 68.154 68.868 -0.041 0.000 0.864 288 T HN 0.601 nan 8.240 nan 0.000 0.427 289 T N 1.881 116.377 114.554 -0.098 0.000 2.720 289 T HA -0.095 4.843 4.350 0.979 0.000 0.268 289 T C 2.172 176.763 174.700 -0.183 0.000 1.037 289 T CA 1.059 63.084 62.100 -0.126 0.000 1.144 289 T CB -0.556 68.280 68.868 -0.053 0.000 0.864 289 T HN 0.148 nan 8.240 nan 0.000 0.444 290 V N 1.145 120.935 119.914 -0.208 0.000 2.358 290 V HA -0.107 4.601 4.120 0.979 0.000 0.246 290 V C 2.574 178.557 176.094 -0.185 0.000 1.047 290 V CA 1.732 63.870 62.300 -0.269 0.000 1.035 290 V CB -0.532 31.004 31.823 -0.478 0.000 0.658 290 V HN 0.394 nan 8.190 nan 0.000 0.452 291 E N 0.737 120.853 120.200 -0.139 0.000 2.077 291 E HA -0.182 4.755 4.350 0.979 0.000 0.193 291 E C 2.163 178.718 176.600 -0.075 0.000 0.989 291 E CA 2.075 58.420 56.400 -0.092 0.000 0.800 291 E CB -0.492 29.166 29.700 -0.069 0.000 0.746 291 E HN 0.617 nan 8.360 nan 0.000 0.452 292 T N -0.158 114.344 114.554 -0.087 0.000 2.788 292 T HA -0.107 4.830 4.350 0.979 0.000 0.268 292 T C 1.933 176.594 174.700 -0.064 0.000 1.044 292 T CA 1.189 63.251 62.100 -0.062 0.000 1.139 292 T CB -0.355 68.442 68.868 -0.119 0.000 0.867 292 T HN 0.005 nan 8.240 nan 0.000 0.454 293 V N 1.488 121.320 119.914 -0.136 0.000 2.332 293 V HA -0.189 4.519 4.120 0.979 0.000 0.248 293 V C 2.825 178.870 176.094 -0.081 0.000 1.055 293 V CA 1.524 63.737 62.300 -0.143 0.000 1.038 293 V CB -0.540 31.162 31.823 -0.202 0.000 0.651 293 V HN 0.353 nan 8.190 nan 0.000 0.450 294 R N 0.008 120.462 120.500 -0.076 0.000 2.083 294 R HA -0.178 4.749 4.340 0.979 0.000 0.237 294 R C 2.309 178.576 176.300 -0.055 0.000 1.137 294 R CA 1.951 58.016 56.100 -0.059 0.000 0.951 294 R CB -0.409 29.855 30.300 -0.059 0.000 0.851 294 R HN 0.671 nan 8.270 nan 0.000 0.434 295 E N 0.397 120.571 120.200 -0.043 0.000 2.077 295 E HA -0.168 4.770 4.350 0.979 0.000 0.193 295 E C 2.209 178.773 176.600 -0.060 0.000 0.989 295 E CA 0.968 57.316 56.400 -0.087 0.000 0.800 295 E CB -0.166 29.546 29.700 0.019 0.000 0.746 295 E HN 0.267 nan 8.360 nan 0.000 0.452 296 L N 0.872 122.159 121.223 0.106 0.000 2.083 296 L HA -0.170 4.757 4.340 0.979 0.000 0.209 296 L C 2.580 179.475 176.870 0.043 0.000 1.083 296 L CA 1.196 56.140 54.840 0.173 0.000 0.752 296 L CB -0.567 41.553 42.059 0.103 0.000 0.899 296 L HN 0.178 nan 8.230 nan 0.000 0.433 297 T N -0.905 113.635 114.554 -0.022 0.000 2.652 297 T HA -0.186 4.752 4.350 0.979 0.000 0.267 297 T C 1.780 176.437 174.700 -0.071 0.000 1.039 297 T CA 1.327 63.402 62.100 -0.041 0.000 1.153 297 T CB -0.161 68.699 68.868 -0.014 0.000 0.863 297 T HN 0.283 nan 8.240 nan 0.000 0.428 298 E N 0.621 120.777 120.200 -0.073 0.000 2.077 298 E HA -0.079 4.858 4.350 0.979 0.000 0.193 298 E C 1.917 178.445 176.600 -0.120 0.000 0.989 298 E CA 0.804 57.148 56.400 -0.093 0.000 0.800 298 E CB -0.536 29.095 29.700 -0.114 0.000 0.746 298 E HN 0.534 nan 8.360 nan 0.000 0.452 299 F N 1.700 121.464 119.950 -0.309 0.000 2.095 299 F HA -0.180 4.935 4.527 0.980 0.000 0.298 299 F C 2.230 177.874 175.800 -0.259 0.000 1.104 299 F CA 1.535 59.342 58.000 -0.322 0.000 1.232 299 F CB -0.477 38.282 39.000 -0.401 0.000 0.987 299 F HN -0.021 nan 8.300 nan 0.000 0.475 300 A N 0.624 123.125 122.820 -0.531 0.000 1.877 300 A HA -0.219 4.688 4.320 0.979 0.000 0.216 300 A C 2.261 179.463 177.584 -0.637 0.000 1.186 300 A CA 1.843 53.306 52.037 -0.956 0.000 0.620 300 A CB -0.814 17.382 19.000 -1.339 0.000 0.822 300 A HN 0.456 nan 8.150 nan 0.000 0.443 301 K N 0.189 120.447 120.400 -0.237 0.000 2.286 301 K HA -0.094 4.813 4.320 0.979 0.000 0.203 301 K C 1.743 178.322 176.600 -0.036 0.000 1.045 301 K CA 1.430 57.731 56.287 0.024 0.000 0.935 301 K CB -0.156 32.365 32.500 0.034 0.000 0.737 301 K HN 0.466 nan 8.250 nan 0.000 0.460 302 S N 0.515 116.114 115.700 -0.169 0.000 2.524 302 S HA 0.131 5.189 4.470 0.979 0.000 0.216 302 S C 0.734 175.280 174.600 -0.091 0.000 0.987 302 S CA -0.090 58.036 58.200 -0.123 0.000 0.909 302 S CB 0.145 63.232 63.200 -0.189 0.000 0.781 302 S HN 0.142 nan 8.310 nan 0.000 0.521 303 I N 2.999 123.429 120.570 -0.233 0.000 2.556 303 I HA 0.100 4.857 4.170 0.979 0.000 0.284 303 I C -1.418 174.714 176.117 0.025 0.000 1.114 303 I CA -2.032 59.169 61.300 -0.166 0.000 1.418 303 I CB 0.837 38.653 38.000 -0.306 0.000 1.394 303 I HN -0.029 nan 8.210 nan 0.000 0.552 304 P HA -0.226 nan 4.420 nan 0.000 0.214 304 P C 1.107 178.448 177.300 0.069 0.000 1.164 304 P CA 1.615 64.739 63.100 0.039 0.000 0.942 304 P CB 0.155 31.921 31.700 0.109 0.000 0.791 305 S N -2.969 112.800 115.700 0.114 0.000 2.548 305 S HA 0.094 5.152 4.470 0.979 0.000 0.215 305 S C 1.378 176.026 174.600 0.080 0.000 0.976 305 S CA -0.320 57.926 58.200 0.076 0.000 0.908 305 S CB -0.825 62.420 63.200 0.075 0.000 0.781 305 S HN 0.051 nan 8.310 nan 0.000 0.519 306 F N 3.024 122.961 119.950 -0.023 0.000 2.046 306 F HA -0.197 4.918 4.527 0.980 0.000 0.297 306 F C 2.430 178.202 175.800 -0.046 0.000 1.123 306 F CA 1.569 59.547 58.000 -0.036 0.000 1.199 306 F CB -0.589 38.373 39.000 -0.063 0.000 0.972 306 F HN 0.103 nan 8.300 nan 0.000 0.474 307 S N -0.517 115.248 115.700 0.107 0.000 2.419 307 S HA -0.201 4.857 4.470 0.979 0.000 0.235 307 S C 2.036 176.566 174.600 -0.116 0.000 1.019 307 S CA 1.357 59.558 58.200 0.002 0.000 0.982 307 S CB -0.671 62.551 63.200 0.036 0.000 0.789 307 S HN 0.603 nan 8.310 nan 0.000 0.490 308 S N 0.478 116.103 115.700 -0.125 0.000 2.562 308 S HA 0.222 5.280 4.470 0.979 0.000 0.221 308 S C 0.489 174.925 174.600 -0.273 0.000 0.975 308 S CA -0.205 57.885 58.200 -0.185 0.000 0.918 308 S CB -0.450 62.672 63.200 -0.129 0.000 0.772 308 S HN 0.310 nan 8.310 nan 0.000 0.531 309 L N 1.700 122.762 121.223 -0.268 0.000 2.439 309 L HA 0.364 5.292 4.340 0.979 0.000 0.269 309 L C 0.159 176.866 176.870 -0.271 0.000 1.179 309 L CA -0.865 53.813 54.840 -0.269 0.000 0.828 309 L CB 0.079 41.960 42.059 -0.298 0.000 1.106 309 L HN 0.131 nan 8.230 nan 0.000 0.467 310 F N 1.438 121.314 119.950 -0.123 0.000 2.553 310 F HA -0.051 5.063 4.527 0.979 0.000 0.356 310 F C 1.146 176.876 175.800 -0.117 0.000 1.142 310 F CA 0.020 57.962 58.000 -0.095 0.000 1.322 310 F CB 0.295 39.257 39.000 -0.064 0.000 1.126 310 F HN 0.342 nan 8.300 nan 0.000 0.599 311 L N 3.211 124.519 121.223 0.141 0.000 2.051 311 L HA -0.332 4.595 4.340 0.979 0.000 0.214 311 L C 2.416 179.303 176.870 0.030 0.000 1.076 311 L CA 1.968 56.835 54.840 0.045 0.000 0.758 311 L CB -0.870 41.225 42.059 0.060 0.000 0.890 311 L HN 0.778 nan 8.230 nan 0.000 0.433 312 N N -1.461 117.272 118.700 0.055 0.000 2.149 312 N HA -0.229 5.099 4.740 0.979 0.000 0.188 312 N C 1.406 176.932 175.510 0.027 0.000 1.019 312 N CA 1.912 54.981 53.050 0.031 0.000 0.857 312 N CB -0.826 37.668 38.487 0.013 0.000 0.997 312 N HN 0.353 nan 8.380 nan 0.000 0.426 313 D N 0.799 121.211 120.400 0.020 0.000 2.149 313 D HA -0.067 5.160 4.640 0.979 0.000 0.201 313 D C 2.064 178.316 176.300 -0.079 0.000 0.972 313 D CA 0.695 54.688 54.000 -0.012 0.000 0.835 313 D CB -0.199 40.591 40.800 -0.015 0.000 0.966 313 D HN 0.462 nan 8.370 nan 0.000 0.476 314 Q N 0.068 119.756 119.800 -0.187 0.000 2.135 314 Q HA -0.108 4.819 4.340 0.979 0.000 0.204 314 Q C 2.245 178.284 176.000 0.065 0.000 0.981 314 Q CA 0.854 56.489 55.803 -0.279 0.000 0.856 314 Q CB 0.113 28.655 28.738 -0.326 0.000 0.902 314 Q HN 0.160 nan 8.270 nan 0.000 0.425 315 V N 0.061 120.004 119.914 0.048 0.000 2.323 315 V HA -0.215 4.492 4.120 0.979 0.000 0.244 315 V C 2.158 178.301 176.094 0.080 0.000 1.041 315 V CA 1.996 64.336 62.300 0.067 0.000 1.025 315 V CB -0.647 31.199 31.823 0.038 0.000 0.656 315 V HN 0.412 nan 8.190 nan 0.000 0.451 316 T N 0.806 115.420 114.554 0.099 0.000 2.624 316 T HA -0.246 4.692 4.350 0.979 0.000 0.268 316 T C 1.872 176.716 174.700 0.240 0.000 1.041 316 T CA 1.974 64.183 62.100 0.182 0.000 1.159 316 T CB -0.402 68.564 68.868 0.165 0.000 0.863 316 T HN 0.284 nan 8.240 nan 0.000 0.434 317 L N 0.085 121.425 121.223 0.194 0.000 2.042 317 L HA -0.093 4.835 4.340 0.979 0.000 0.210 317 L C 2.517 179.508 176.870 0.201 0.000 1.076 317 L CA 1.214 56.190 54.840 0.227 0.000 0.749 317 L CB -0.568 41.669 42.059 0.297 0.000 0.893 317 L HN 0.263 nan 8.230 nan 0.000 0.432 318 L N -0.449 120.881 121.223 0.178 0.000 2.109 318 L HA -0.191 4.737 4.340 0.979 0.000 0.207 318 L C 2.696 179.559 176.870 -0.012 0.000 1.086 318 L CA 1.059 55.947 54.840 0.080 0.000 0.760 318 L CB -0.448 41.660 42.059 0.083 0.000 0.910 318 L HN 0.216 nan 8.230 nan 0.000 0.437 319 K N 0.051 120.431 120.400 -0.033 0.000 2.001 319 K HA -0.239 4.669 4.320 0.979 0.000 0.214 319 K C 1.884 178.335 176.600 -0.248 0.000 1.050 319 K CA 2.030 58.196 56.287 -0.201 0.000 0.934 319 K CB -0.229 32.083 32.500 -0.314 0.000 0.718 319 K HN 0.205 nan 8.250 nan 0.000 0.443 320 Y N -0.974 119.338 120.300 0.021 0.000 2.490 320 Y HA 0.149 5.287 4.550 0.981 0.000 0.281 320 Y C 1.949 177.859 175.900 0.018 0.000 1.174 320 Y CA 0.542 58.660 58.100 0.030 0.000 1.295 320 Y CB 0.641 39.117 38.460 0.027 0.000 1.062 320 Y HN 0.250 nan 8.280 nan 0.000 0.522 321 G N -0.882 107.978 108.800 0.100 0.000 2.747 321 G HA2 -0.042 4.505 3.960 0.979 0.000 0.202 321 G HA3 -0.042 4.505 3.960 0.979 0.000 0.202 321 G C 1.585 176.448 174.900 -0.062 0.000 1.090 321 G CA 0.673 45.795 45.100 0.037 0.000 0.779 321 G HN 0.246 nan 8.290 nan 0.000 0.535 322 V N -0.708 119.123 119.914 -0.139 0.000 2.343 322 V HA -0.194 4.514 4.120 0.979 0.000 0.247 322 V C 2.288 178.129 176.094 -0.422 0.000 1.051 322 V CA 2.394 64.529 62.300 -0.276 0.000 1.036 322 V CB -1.351 30.258 31.823 -0.356 0.000 0.654 322 V HN 0.387 nan 8.190 nan 0.000 0.451 323 H N 0.638 119.519 119.070 -0.315 0.000 2.389 323 H HA -0.026 5.116 4.556 0.976 0.000 0.299 323 H C 2.408 177.358 175.328 -0.631 0.000 1.081 323 H CA 1.856 57.536 56.048 -0.613 0.000 1.345 323 H CB -0.103 29.376 29.762 -0.473 0.000 1.393 323 H HN 0.538 nan 8.280 nan 0.000 0.520 324 E N 0.315 120.410 120.200 -0.174 0.000 2.077 324 E HA -0.180 4.758 4.350 0.979 0.000 0.193 324 E C 2.395 178.889 176.600 -0.176 0.000 0.989 324 E CA 0.857 57.185 56.400 -0.119 0.000 0.800 324 E CB -0.070 29.591 29.700 -0.064 0.000 0.746 324 E HN 0.530 nan 8.360 nan 0.000 0.452 325 A N 0.802 123.508 122.820 -0.191 0.000 1.929 325 A HA -0.123 4.784 4.320 0.979 0.000 0.216 325 A C 2.126 179.572 177.584 -0.230 0.000 1.176 325 A CA 0.851 52.786 52.037 -0.170 0.000 0.628 325 A CB -0.437 18.490 19.000 -0.122 0.000 0.816 325 A HN 0.122 nan 8.150 nan 0.000 0.444 326 I N -1.358 119.003 120.570 -0.348 0.000 2.179 326 I HA -0.231 4.526 4.170 0.979 0.000 0.242 326 I C 2.025 177.991 176.117 -0.251 0.000 1.088 326 I CA 1.240 62.314 61.300 -0.376 0.000 1.357 326 I CB -0.378 37.308 38.000 -0.523 0.000 1.051 326 I HN 0.275 nan 8.210 nan 0.000 0.409 327 F N 0.919 120.747 119.950 -0.203 0.000 2.293 327 F HA -0.092 5.019 4.527 0.973 0.000 0.300 327 F C 2.487 178.116 175.800 -0.285 0.000 1.086 327 F CA 0.707 58.547 58.000 -0.268 0.000 1.375 327 F CB -1.367 37.416 39.000 -0.362 0.000 1.045 327 F HN 0.015 nan 8.300 nan 0.000 0.516 328 A N -0.193 122.561 122.820 -0.111 0.000 1.872 328 A HA -0.131 4.777 4.320 0.979 0.000 0.214 328 A C 2.233 179.740 177.584 -0.129 0.000 1.187 328 A CA 1.282 53.212 52.037 -0.180 0.000 0.614 328 A CB -0.653 18.327 19.000 -0.034 0.000 0.826 328 A HN 0.297 nan 8.150 nan 0.000 0.442 329 M N -0.939 118.607 119.600 -0.091 0.000 2.476 329 M HA -0.008 5.060 4.480 0.979 0.000 0.262 329 M C 1.877 178.142 176.300 -0.059 0.000 1.079 329 M CA 0.556 55.805 55.300 -0.086 0.000 1.104 329 M CB -0.203 32.260 32.600 -0.229 0.000 1.409 329 M HN 0.385 nan 8.290 nan 0.000 0.467 330 L N 0.798 121.993 121.223 -0.048 0.000 2.191 330 L HA -0.068 4.859 4.340 0.979 0.000 0.212 330 L C 2.525 179.378 176.870 -0.028 0.000 1.103 330 L CA 1.668 56.484 54.840 -0.041 0.000 0.769 330 L CB -0.820 41.228 42.059 -0.018 0.000 0.908 330 L HN 0.222 nan 8.230 nan 0.000 0.438 331 A N -1.512 121.324 122.820 0.027 0.000 1.940 331 A HA -0.221 4.686 4.320 0.979 0.000 0.219 331 A C 2.366 180.009 177.584 0.098 0.000 1.176 331 A CA 1.966 54.059 52.037 0.092 0.000 0.631 331 A CB -0.848 18.289 19.000 0.228 0.000 0.814 331 A HN 0.522 nan 8.150 nan 0.000 0.446 332 S N -0.105 115.650 115.700 0.091 0.000 2.419 332 S HA -0.133 4.925 4.470 0.979 0.000 0.235 332 S C 1.516 176.159 174.600 0.072 0.000 1.019 332 S CA 1.479 59.731 58.200 0.087 0.000 0.982 332 S CB -0.539 62.708 63.200 0.078 0.000 0.789 332 S HN 0.847 nan 8.310 nan 0.000 0.490 333 I N -1.796 118.804 120.570 0.050 0.000 3.941 333 I HA 0.376 5.133 4.170 0.979 0.000 0.335 333 I C -0.259 175.916 176.117 0.097 0.000 1.402 333 I CA -0.298 61.043 61.300 0.068 0.000 1.112 333 I CB 0.226 38.251 38.000 0.042 0.000 1.043 333 I HN -0.095 nan 8.210 nan 0.000 0.395 334 V N 2.855 122.819 119.914 0.083 0.000 2.612 334 V HA 0.467 5.175 4.120 0.979 0.000 0.301 334 V C -0.364 175.860 176.094 0.217 0.000 1.046 334 V CA -0.429 61.940 62.300 0.116 0.000 0.946 334 V CB 1.697 33.496 31.823 -0.039 0.000 1.003 334 V HN 0.410 nan 8.190 nan 0.000 0.459 335 N N 2.822 121.722 118.700 0.334 0.000 2.890 335 N HA 0.460 5.787 4.740 0.979 0.000 0.317 335 N C 0.898 176.608 175.510 0.334 0.000 1.355 335 N CA -0.215 53.010 53.050 0.292 0.000 0.803 335 N CB 0.899 39.555 38.487 0.282 0.000 1.465 335 N HN 0.437 nan 8.380 nan 0.000 0.591 336 K N -0.499 120.034 120.400 0.222 0.000 2.442 336 K HA -0.044 4.863 4.320 0.979 0.000 0.198 336 K C 0.399 177.054 176.600 0.092 0.000 1.042 336 K CA 1.469 57.849 56.287 0.155 0.000 0.958 336 K CB -0.566 31.989 32.500 0.092 0.000 0.766 336 K HN 0.501 nan 8.250 nan 0.000 0.474 337 D N -1.281 119.234 120.400 0.191 0.000 2.398 337 D HA 0.270 5.497 4.640 0.979 0.000 0.210 337 D C 0.866 177.285 176.300 0.197 0.000 1.094 337 D CA 0.901 55.015 54.000 0.190 0.000 0.839 337 D CB 0.886 41.848 40.800 0.270 0.000 0.963 337 D HN 0.558 nan 8.370 nan 0.000 0.506 338 G N 0.554 109.458 108.800 0.175 0.000 2.291 338 G HA2 0.202 4.750 3.960 0.979 0.000 0.249 338 G HA3 0.202 4.750 3.960 0.979 0.000 0.249 338 G C -2.044 172.897 174.900 0.069 0.000 1.340 338 G CA -0.616 44.427 45.100 -0.095 0.000 1.017 338 G HN 0.178 nan 8.290 nan 0.000 0.470 339 L N -0.484 120.476 121.223 -0.438 0.000 2.545 339 L HA 0.731 5.659 4.340 0.979 0.000 0.258 339 L C -1.050 175.759 176.870 -0.101 0.000 0.942 339 L CA -1.068 53.727 54.840 -0.076 0.000 0.855 339 L CB 1.649 43.703 42.059 -0.008 0.000 1.374 339 L HN 0.714 nan 8.230 nan 0.000 0.411 340 L N 4.219 125.518 121.223 0.125 0.000 2.417 340 L HA 0.600 5.528 4.340 0.979 0.000 0.268 340 L C -0.059 176.865 176.870 0.091 0.000 1.158 340 L CA -0.464 54.482 54.840 0.177 0.000 0.819 340 L CB 1.425 43.595 42.059 0.186 0.000 1.112 340 L HN 0.537 nan 8.230 nan 0.000 0.458 341 V N -0.345 119.632 119.914 0.104 0.000 3.141 341 V HA 0.947 5.655 4.120 0.979 0.000 0.312 341 V C 0.403 176.540 176.094 0.072 0.000 1.157 341 V CA -0.095 62.250 62.300 0.075 0.000 1.041 341 V CB 1.029 32.898 31.823 0.077 0.000 1.071 341 V HN 1.086 nan 8.190 nan 0.000 0.441 342 A N 1.568 124.417 122.820 0.048 0.000 4.856 342 A HA -0.287 4.620 4.320 0.979 0.000 0.322 342 A C 0.806 178.406 177.584 0.027 0.000 1.914 342 A CA 1.900 53.957 52.037 0.034 0.000 0.719 342 A CB -2.236 16.786 19.000 0.037 0.000 1.353 342 A HN 2.392 nan 8.150 nan 0.000 0.388 343 N N -0.616 118.105 118.700 0.035 0.000 2.598 343 N HA 0.448 5.776 4.740 0.979 0.000 0.295 343 N C 0.784 176.323 175.510 0.047 0.000 1.729 343 N CA 0.705 53.774 53.050 0.032 0.000 0.877 343 N CB 1.015 39.512 38.487 0.017 0.000 1.405 343 N HN 2.427 nan 8.380 nan 0.000 0.491 344 G N 0.768 109.610 108.800 0.071 0.000 2.234 344 G HA2 -0.398 4.150 3.960 0.979 0.000 0.235 344 G HA3 -0.398 4.150 3.960 0.979 0.000 0.235 344 G C 1.056 176.019 174.900 0.104 0.000 0.997 344 G CA 0.484 45.640 45.100 0.092 0.000 0.623 344 G HN 0.557 nan 8.290 nan 0.000 0.514 345 S N 0.072 115.824 115.700 0.088 0.000 2.419 345 S HA 0.359 5.417 4.470 0.979 0.000 0.233 345 S C 1.444 176.139 174.600 0.158 0.000 1.016 345 S CA 1.371 59.629 58.200 0.096 0.000 0.974 345 S CB 0.022 63.255 63.200 0.055 0.000 0.786 345 S HN 1.735 nan 8.310 nan 0.000 0.492 346 G N 0.090 108.993 108.800 0.171 0.000 2.489 346 G HA2 0.628 5.175 3.960 0.979 0.000 0.327 346 G HA3 0.628 5.175 3.960 0.979 0.000 0.327 346 G C -1.574 173.500 174.900 0.290 0.000 1.189 346 G CA -0.973 44.268 45.100 0.235 0.000 0.962 346 G HN 0.268 nan 8.290 nan 0.000 0.486 347 F N 1.861 121.882 119.950 0.119 0.000 2.941 347 F HA 0.456 5.577 4.527 0.990 0.000 0.359 347 F C -0.791 175.074 175.800 0.108 0.000 1.231 347 F CA -0.731 57.330 58.000 0.102 0.000 1.089 347 F CB 1.584 40.627 39.000 0.072 0.000 1.407 347 F HN 0.346 nan 8.300 nan 0.000 0.538 348 V N 4.400 124.175 119.914 -0.233 0.000 2.432 348 V HA 0.324 5.032 4.120 0.979 0.000 0.275 348 V C 0.508 176.446 176.094 -0.260 0.000 1.043 348 V CA -0.313 61.921 62.300 -0.111 0.000 0.925 348 V CB 1.455 33.318 31.823 0.066 0.000 0.985 348 V HN 0.794 nan 8.190 nan 0.000 0.466 349 T N 2.459 116.984 114.554 -0.048 0.000 2.913 349 T HA 0.230 5.168 4.350 0.979 0.000 0.297 349 T C 1.066 175.769 174.700 0.004 0.000 1.029 349 T CA -0.339 61.745 62.100 -0.026 0.000 1.104 349 T CB 0.940 69.883 68.868 0.124 0.000 0.964 349 T HN 0.661 nan 8.240 nan 0.000 0.532 350 R N 0.910 121.311 120.500 -0.166 0.000 2.092 350 R HA -0.091 4.837 4.340 0.979 0.000 0.231 350 R C 1.938 178.130 176.300 -0.180 0.000 1.119 350 R CA 1.274 57.138 56.100 -0.394 0.000 0.970 350 R CB -0.091 29.732 30.300 -0.797 0.000 0.864 350 R HN 0.753 nan 8.270 nan 0.000 0.440 351 E N 0.185 120.348 120.200 -0.061 0.000 2.072 351 E HA -0.211 4.727 4.350 0.979 0.000 0.191 351 E C 1.694 178.335 176.600 0.068 0.000 0.985 351 E CA 0.976 57.377 56.400 0.001 0.000 0.801 351 E CB -0.505 29.216 29.700 0.036 0.000 0.750 351 E HN 0.336 nan 8.360 nan 0.000 0.452 352 F N 1.917 121.869 119.950 0.003 0.000 2.095 352 F HA -0.173 4.892 4.527 0.897 0.000 0.298 352 F C 2.151 177.966 175.800 0.024 0.000 1.104 352 F CA 1.216 59.233 58.000 0.029 0.000 1.232 352 F CB -0.377 38.656 39.000 0.055 0.000 0.987 352 F HN -0.097 nan 8.300 nan 0.000 0.475 353 L N -0.001 121.161 121.223 -0.102 0.000 2.042 353 L HA -0.235 4.693 4.340 0.979 0.000 0.210 353 L C 2.720 179.494 176.870 -0.160 0.000 1.076 353 L CA 1.571 56.309 54.840 -0.169 0.000 0.749 353 L CB -0.697 41.385 42.059 0.038 0.000 0.893 353 L HN 0.074 nan 8.230 nan 0.000 0.432 354 R N -0.228 120.207 120.500 -0.108 0.000 2.189 354 R HA -0.119 4.809 4.340 0.979 0.000 0.223 354 R C 2.395 178.642 176.300 -0.088 0.000 1.092 354 R CA 1.442 57.494 56.100 -0.080 0.000 0.989 354 R CB -0.142 30.117 30.300 -0.068 0.000 0.876 354 R HN 0.446 nan 8.270 nan 0.000 0.457 355 S N -0.184 115.440 115.700 -0.128 0.000 2.603 355 S HA 0.082 5.140 4.470 0.979 0.000 0.220 355 S C 0.882 175.396 174.600 -0.143 0.000 0.967 355 S CA -0.193 57.944 58.200 -0.106 0.000 0.920 355 S CB -0.081 63.082 63.200 -0.062 0.000 0.773 355 S HN 0.083 nan 8.310 nan 0.000 0.529 356 L N 1.974 123.077 121.223 -0.200 0.000 2.473 356 L HA 0.272 5.199 4.340 0.979 0.000 0.268 356 L C 1.365 178.211 176.870 -0.040 0.000 1.215 356 L CA -0.601 54.147 54.840 -0.154 0.000 0.823 356 L CB 0.261 42.227 42.059 -0.154 0.000 1.099 356 L HN 0.250 nan 8.230 nan 0.000 0.483 357 R N 1.039 121.545 120.500 0.010 0.000 2.873 357 R HA -0.076 4.851 4.340 0.979 0.000 0.267 357 R C 1.211 177.527 176.300 0.028 0.000 1.009 357 R CA -0.279 55.845 56.100 0.040 0.000 1.152 357 R CB 0.475 30.829 30.300 0.091 0.000 1.047 357 R HN 0.525 nan 8.270 nan 0.000 0.470 358 K N 1.277 121.664 120.400 -0.022 0.000 2.107 358 K HA -0.183 4.725 4.320 0.979 0.000 0.211 358 K C -0.754 175.764 176.600 -0.137 0.000 1.049 358 K CA 2.019 58.263 56.287 -0.072 0.000 0.927 358 K CB -1.022 31.433 32.500 -0.075 0.000 0.714 358 K HN 0.586 nan 8.250 nan 0.000 0.452 359 P HA 0.041 nan 4.420 nan 0.000 0.221 359 P C 1.390 178.442 177.300 -0.414 0.000 1.152 359 P CA 0.687 63.535 63.100 -0.419 0.000 0.851 359 P CB -0.044 31.243 31.700 -0.688 0.000 0.833 360 F N 1.694 121.561 119.950 -0.137 0.000 2.325 360 F HA -0.090 5.054 4.527 1.028 0.000 0.299 360 F C 2.550 178.324 175.800 -0.043 0.000 1.090 360 F CA 1.504 59.441 58.000 -0.106 0.000 1.392 360 F CB -1.412 37.514 39.000 -0.122 0.000 1.053 360 F HN -0.054 nan 8.300 nan 0.000 0.521 361 S N 0.160 115.911 115.700 0.086 0.000 2.400 361 S HA -0.223 4.834 4.470 0.979 0.000 0.232 361 S C 1.201 175.816 174.600 0.025 0.000 1.025 361 S CA 1.506 59.725 58.200 0.031 0.000 0.993 361 S CB -0.815 62.378 63.200 -0.013 0.000 0.808 361 S HN 0.556 nan 8.310 nan 0.000 0.478 362 D N 1.269 121.670 120.400 0.002 0.000 2.363 362 D HA 0.156 5.384 4.640 0.979 0.000 0.214 362 D C 1.440 177.748 176.300 0.013 0.000 1.093 362 D CA -0.033 53.967 54.000 -0.001 0.000 0.837 362 D CB -0.519 40.264 40.800 -0.030 0.000 0.948 362 D HN 0.700 nan 8.370 nan 0.000 0.507 363 I N -1.789 118.811 120.570 0.051 0.000 3.427 363 I HA 0.096 4.854 4.170 0.979 0.000 0.288 363 I C 1.498 177.689 176.117 0.124 0.000 1.249 363 I CA 0.051 61.406 61.300 0.092 0.000 1.421 363 I CB -0.133 37.953 38.000 0.144 0.000 1.086 363 I HN -0.032 nan 8.210 nan 0.000 0.448 364 I N -0.400 120.247 120.570 0.128 0.000 3.339 364 I HA 0.117 4.874 4.170 0.979 0.000 0.285 364 I C 2.244 178.468 176.117 0.178 0.000 1.201 364 I CA 0.796 62.182 61.300 0.144 0.000 1.434 364 I CB -0.970 37.149 38.000 0.199 0.000 1.152 364 I HN 0.153 nan 8.210 nan 0.000 0.443 365 E N 2.962 123.254 120.200 0.153 0.000 2.077 365 E HA -0.098 4.840 4.350 0.979 0.000 0.193 365 E C -0.684 176.005 176.600 0.148 0.000 0.989 365 E CA 1.790 58.291 56.400 0.168 0.000 0.800 365 E CB -1.323 28.419 29.700 0.070 0.000 0.746 365 E HN 0.288 nan 8.360 nan 0.000 0.452 366 P HA -0.110 nan 4.420 nan 0.000 0.219 366 P C 0.633 177.947 177.300 0.023 0.000 1.146 366 P CA 1.501 64.621 63.100 0.034 0.000 0.808 366 P CB 0.080 31.764 31.700 -0.026 0.000 0.779 367 K N -1.584 118.784 120.400 -0.054 0.000 2.097 367 K HA -0.034 4.873 4.320 0.979 0.000 0.205 367 K C 1.713 178.317 176.600 0.006 0.000 1.050 367 K CA 1.185 57.392 56.287 -0.134 0.000 0.938 367 K CB -1.059 31.251 32.500 -0.316 0.000 0.718 367 K HN 0.095 nan 8.250 nan 0.000 0.442 368 F N 1.986 121.959 119.950 0.038 0.000 2.102 368 F HA -0.152 4.956 4.527 0.968 0.000 0.298 368 F C 2.056 177.900 175.800 0.073 0.000 1.105 368 F CA 1.589 59.624 58.000 0.059 0.000 1.239 368 F CB -0.288 38.735 39.000 0.038 0.000 0.991 368 F HN 0.188 nan 8.300 nan 0.000 0.474 369 E N -0.770 119.585 120.200 0.258 0.000 2.516 369 E HA -0.189 4.749 4.350 0.979 0.000 0.199 369 E C 1.666 178.367 176.600 0.169 0.000 1.069 369 E CA 0.594 57.096 56.400 0.171 0.000 0.876 369 E CB -0.760 29.012 29.700 0.121 0.000 0.843 369 E HN 0.530 nan 8.360 nan 0.000 0.530 370 F N 1.287 121.263 119.950 0.043 0.000 2.383 370 F HA 0.377 5.490 4.527 0.978 0.000 0.287 370 F C 2.285 178.134 175.800 0.081 0.000 1.069 370 F CA 0.741 58.766 58.000 0.041 0.000 1.402 370 F CB -0.022 38.966 39.000 -0.020 0.000 1.116 370 F HN 0.051 nan 8.300 nan 0.000 0.549 371 A N 0.160 123.071 122.820 0.150 0.000 1.972 371 A HA -0.083 4.825 4.320 0.979 0.000 0.219 371 A C 2.176 179.786 177.584 0.044 0.000 1.169 371 A CA 1.995 54.084 52.037 0.087 0.000 0.635 371 A CB -1.275 17.753 19.000 0.046 0.000 0.810 371 A HN 0.292 nan 8.150 nan 0.000 0.446 372 V N 0.016 119.964 119.914 0.056 0.000 2.283 372 V HA -0.229 4.478 4.120 0.979 0.000 0.243 372 V C 2.406 178.488 176.094 -0.019 0.000 1.039 372 V CA 2.228 64.559 62.300 0.053 0.000 1.016 372 V CB -0.633 31.243 31.823 0.089 0.000 0.650 372 V HN 0.555 nan 8.190 nan 0.000 0.449 373 K N -0.487 119.874 120.400 -0.066 0.000 2.074 373 K HA -0.236 4.671 4.320 0.979 0.000 0.209 373 K C 2.098 178.592 176.600 -0.177 0.000 1.048 373 K CA 2.069 58.286 56.287 -0.116 0.000 0.926 373 K CB -0.428 31.999 32.500 -0.122 0.000 0.713 373 K HN 0.405 nan 8.250 nan 0.000 0.444 374 F N 2.469 122.149 119.950 -0.451 0.000 2.216 374 F HA -0.142 4.974 4.527 0.981 0.000 0.300 374 F C 1.691 177.349 175.800 -0.237 0.000 1.085 374 F CA 1.238 58.969 58.000 -0.449 0.000 1.326 374 F CB -0.027 38.571 39.000 -0.670 0.000 1.027 374 F HN 0.033 nan 8.300 nan 0.000 0.497 375 N N 0.432 119.104 118.700 -0.046 0.000 2.459 375 N HA -0.040 5.288 4.740 0.979 0.000 0.181 375 N C 1.854 177.295 175.510 -0.115 0.000 1.046 375 N CA 0.927 53.944 53.050 -0.055 0.000 0.904 375 N CB -0.390 38.118 38.487 0.035 0.000 0.964 375 N HN 0.365 nan 8.380 nan 0.000 0.444 376 A N 0.444 123.183 122.820 -0.135 0.000 2.121 376 A HA -0.007 4.900 4.320 0.979 0.000 0.218 376 A C 2.033 179.518 177.584 -0.165 0.000 1.154 376 A CA 0.674 52.638 52.037 -0.122 0.000 0.679 376 A CB -0.386 18.553 19.000 -0.101 0.000 0.795 376 A HN 0.237 nan 8.150 nan 0.000 0.458 377 L N -1.187 119.871 121.223 -0.274 0.000 2.509 377 L HA 0.081 5.009 4.340 0.979 0.000 0.222 377 L C -0.031 176.688 176.870 -0.252 0.000 1.123 377 L CA 0.128 54.783 54.840 -0.307 0.000 0.856 377 L CB -0.541 41.226 42.059 -0.487 0.000 0.985 377 L HN 0.387 nan 8.230 nan 0.000 0.456 378 E N 1.221 121.301 120.200 -0.200 0.000 2.291 378 E HA -0.188 4.750 4.350 0.979 0.000 0.181 378 E C -0.647 175.943 176.600 -0.017 0.000 1.480 378 E CA 0.025 56.376 56.400 -0.081 0.000 0.674 378 E CB -1.535 28.153 29.700 -0.019 0.000 1.108 378 E HN 0.388 nan 8.360 nan 0.000 0.357 379 L N 1.142 122.306 121.223 -0.098 0.000 2.375 379 L HA 0.454 5.382 4.340 0.979 0.000 0.268 379 L C 0.882 177.778 176.870 0.044 0.000 1.058 379 L CA -0.786 54.040 54.840 -0.024 0.000 0.803 379 L CB 0.639 42.597 42.059 -0.169 0.000 1.212 379 L HN 0.227 nan 8.230 nan 0.000 0.451 380 D N -1.862 118.585 120.400 0.078 0.000 2.569 380 D HA 0.123 5.351 4.640 0.979 0.000 0.266 380 D C 0.262 176.575 176.300 0.022 0.000 1.164 380 D CA -0.602 53.429 54.000 0.051 0.000 1.071 380 D CB 0.541 41.360 40.800 0.032 0.000 1.183 380 D HN 0.375 nan 8.370 nan 0.000 0.613 381 D N -0.693 119.737 120.400 0.050 0.000 2.149 381 D HA -0.175 5.052 4.640 0.979 0.000 0.198 381 D C 1.978 178.144 176.300 -0.224 0.000 0.990 381 D CA 2.003 56.010 54.000 0.012 0.000 0.839 381 D CB -0.099 40.904 40.800 0.337 0.000 0.948 381 D HN 0.499 nan 8.370 nan 0.000 0.460 382 S N 1.146 116.666 115.700 -0.300 0.000 2.368 382 S HA -0.173 4.885 4.470 0.979 0.000 0.225 382 S C 1.548 175.922 174.600 -0.376 0.000 1.030 382 S CA 1.110 58.939 58.200 -0.618 0.000 0.999 382 S CB -0.196 62.603 63.200 -0.669 0.000 0.844 382 S HN 0.083 nan 8.310 nan 0.000 0.459 383 D N 1.985 122.329 120.400 -0.094 0.000 2.078 383 D HA -0.044 5.183 4.640 0.979 0.000 0.193 383 D C 2.001 178.289 176.300 -0.020 0.000 0.990 383 D CA 0.926 54.929 54.000 0.005 0.000 0.827 383 D CB -0.712 40.145 40.800 0.095 0.000 0.975 383 D HN 0.253 nan 8.370 nan 0.000 0.451 384 L N 1.221 122.413 121.223 -0.051 0.000 2.089 384 L HA -0.204 4.724 4.340 0.979 0.000 0.213 384 L C 2.429 179.265 176.870 -0.058 0.000 1.079 384 L CA 1.369 56.215 54.840 0.011 0.000 0.758 384 L CB -1.143 40.896 42.059 -0.032 0.000 0.891 384 L HN -0.006 nan 8.230 nan 0.000 0.433 385 A N -1.102 121.514 122.820 -0.340 0.000 1.898 385 A HA -0.145 4.762 4.320 0.979 0.000 0.216 385 A C 2.267 179.944 177.584 0.154 0.000 1.181 385 A CA 1.609 53.524 52.037 -0.204 0.000 0.620 385 A CB -0.620 18.260 19.000 -0.200 0.000 0.819 385 A HN 0.427 nan 8.150 nan 0.000 0.442 386 L N -2.367 118.916 121.223 0.100 0.000 2.156 386 L HA -0.071 4.857 4.340 0.979 0.000 0.208 386 L C 2.434 179.464 176.870 0.266 0.000 1.095 386 L CA 1.131 56.086 54.840 0.192 0.000 0.770 386 L CB -0.527 41.621 42.059 0.147 0.000 0.914 386 L HN 0.440 nan 8.230 nan 0.000 0.439 387 F N 0.786 120.805 119.950 0.115 0.000 2.146 387 F HA -0.192 4.922 4.527 0.978 0.000 0.298 387 F C 2.317 178.204 175.800 0.145 0.000 1.096 387 F CA 1.284 59.368 58.000 0.140 0.000 1.275 387 F CB 0.029 39.123 39.000 0.158 0.000 1.008 387 F HN -0.123 nan 8.300 nan 0.000 0.480 388 I N 0.638 121.322 120.570 0.190 0.000 2.252 388 I HA -0.216 4.542 4.170 0.979 0.000 0.245 388 I C 2.742 178.970 176.117 0.185 0.000 1.102 388 I CA 1.402 62.777 61.300 0.126 0.000 1.385 388 I CB -2.159 35.944 38.000 0.171 0.000 1.064 388 I HN 0.201 nan 8.210 nan 0.000 0.414 389 A N 0.860 123.864 122.820 0.307 0.000 1.902 389 A HA -0.110 4.797 4.320 0.979 0.000 0.217 389 A C 2.579 180.235 177.584 0.119 0.000 1.181 389 A CA 1.957 54.134 52.037 0.234 0.000 0.623 389 A CB -0.808 18.327 19.000 0.225 0.000 0.818 389 A HN 0.401 nan 8.150 nan 0.000 0.443 390 A N 0.007 122.885 122.820 0.096 0.000 1.908 390 A HA -0.128 4.779 4.320 0.979 0.000 0.218 390 A C 2.117 179.682 177.584 -0.030 0.000 1.181 390 A CA 1.555 53.618 52.037 0.043 0.000 0.627 390 A CB -0.647 18.372 19.000 0.031 0.000 0.818 390 A HN 0.500 nan 8.150 nan 0.000 0.445 391 I N -0.436 120.059 120.570 -0.124 0.000 2.194 391 I HA -0.301 4.457 4.170 0.979 0.000 0.246 391 I C 2.249 178.352 176.117 -0.024 0.000 1.093 391 I CA 1.579 62.802 61.300 -0.128 0.000 1.355 391 I CB -0.245 37.633 38.000 -0.203 0.000 1.046 391 I HN 0.352 nan 8.210 nan 0.000 0.413 392 I N -0.278 120.302 120.570 0.016 0.000 2.333 392 I HA -0.158 4.599 4.170 0.979 0.000 0.246 392 I C 0.801 176.990 176.117 0.120 0.000 1.106 392 I CA 0.444 61.777 61.300 0.054 0.000 1.411 392 I CB -0.025 37.974 38.000 -0.001 0.000 1.082 392 I HN 0.054 nan 8.210 nan 0.000 0.420 393 L N 2.394 123.687 121.223 0.118 0.000 2.391 393 L HA 0.078 5.006 4.340 0.979 0.000 0.249 393 L C -0.266 176.662 176.870 0.097 0.000 1.308 393 L CA 0.345 55.275 54.840 0.150 0.000 1.209 393 L CB -0.514 41.639 42.059 0.158 0.000 1.401 393 L HN 0.326 nan 8.230 nan 0.000 0.416 394 C N 1.033 120.385 119.300 0.087 0.000 2.293 394 C HA 0.595 5.643 4.460 0.979 0.000 0.323 394 C C 1.727 176.742 174.990 0.041 0.000 1.240 394 C CA -0.693 58.356 59.018 0.051 0.000 1.497 394 C CB 0.517 28.279 27.740 0.036 0.000 2.171 394 C HN 0.885 nan 8.230 nan 0.000 0.465 395 G N 2.899 111.719 108.800 0.032 0.000 2.625 395 G HA2 -0.073 4.474 3.960 0.979 0.000 0.214 395 G HA3 -0.073 4.474 3.960 0.979 0.000 0.214 395 G C 0.904 175.806 174.900 0.003 0.000 1.132 395 G CA 0.990 46.104 45.100 0.023 0.000 0.782 395 G HN 0.827 nan 8.290 nan 0.000 0.538 396 D N -0.417 119.978 120.400 -0.009 0.000 2.402 396 D HA 0.066 5.293 4.640 0.979 0.000 0.216 396 D C 0.776 177.026 176.300 -0.083 0.000 1.128 396 D CA -0.473 53.508 54.000 -0.032 0.000 0.833 396 D CB 0.107 40.894 40.800 -0.022 0.000 0.971 396 D HN -0.074 nan 8.370 nan 0.000 0.503 397 R N 1.120 121.562 120.500 -0.097 0.000 2.490 397 R HA 0.321 5.249 4.340 0.979 0.000 0.280 397 R C -2.324 173.810 176.300 -0.277 0.000 1.077 397 R CA -1.993 53.962 56.100 -0.242 0.000 1.065 397 R CB -0.621 29.598 30.300 -0.134 0.000 1.003 397 R HN 0.127 nan 8.270 nan 0.000 0.470 398 P HA 0.065 nan 4.420 nan 0.000 0.267 398 P C 0.628 177.865 177.300 -0.105 0.000 1.205 398 P CA 0.679 63.616 63.100 -0.271 0.000 0.765 398 P CB 0.519 32.025 31.700 -0.323 0.000 0.828 399 G N 2.279 111.066 108.800 -0.021 0.000 2.176 399 G HA2 -0.249 4.299 3.960 0.979 0.000 0.253 399 G HA3 -0.249 4.299 3.960 0.979 0.000 0.253 399 G C 0.056 174.973 174.900 0.030 0.000 0.979 399 G CA -0.542 44.577 45.100 0.031 0.000 0.641 399 G HN 0.496 nan 8.290 nan 0.000 0.530 400 L N 0.631 121.861 121.223 0.011 0.000 2.513 400 L HA 0.234 5.162 4.340 0.979 0.000 0.272 400 L C 2.048 178.927 176.870 0.015 0.000 1.187 400 L CA 0.297 55.147 54.840 0.018 0.000 0.895 400 L CB 0.828 42.893 42.059 0.009 0.000 1.147 400 L HN 0.441 nan 8.230 nan 0.000 0.483 401 M N 3.487 123.099 119.600 0.020 0.000 2.134 401 M HA -0.098 4.969 4.480 0.979 0.000 0.262 401 M C 0.865 177.179 176.300 0.022 0.000 1.076 401 M CA 1.599 56.908 55.300 0.016 0.000 1.143 401 M CB 0.163 32.771 32.600 0.013 0.000 1.346 401 M HN 0.626 nan 8.290 nan 0.000 0.421 402 N N 0.458 119.177 118.700 0.032 0.000 3.194 402 N HA 0.192 5.519 4.740 0.979 0.000 0.271 402 N C 0.565 176.087 175.510 0.021 0.000 1.308 402 N CA -0.472 52.598 53.050 0.032 0.000 1.042 402 N CB 0.712 39.229 38.487 0.051 0.000 1.310 402 N HN 0.059 nan 8.380 nan 0.000 0.502 403 V N 2.641 122.565 119.914 0.017 0.000 2.255 403 V HA -0.154 4.554 4.120 0.979 0.000 0.247 403 V C -0.807 175.297 176.094 0.016 0.000 1.051 403 V CA 1.737 64.046 62.300 0.014 0.000 1.018 403 V CB -1.000 30.828 31.823 0.009 0.000 0.641 403 V HN 0.546 nan 8.190 nan 0.000 0.445 404 P HA -0.145 nan 4.420 nan 0.000 0.218 404 P C 1.685 178.993 177.300 0.013 0.000 1.149 404 P CA 1.265 64.373 63.100 0.013 0.000 0.817 404 P CB -0.032 31.675 31.700 0.011 0.000 0.785 405 R N -0.085 120.423 120.500 0.013 0.000 2.075 405 R HA -0.076 4.852 4.340 0.979 0.000 0.232 405 R C 1.917 178.228 176.300 0.018 0.000 1.126 405 R CA 1.362 57.468 56.100 0.010 0.000 0.963 405 R CB -1.325 28.977 30.300 0.003 0.000 0.858 405 R HN -0.046 nan 8.270 nan 0.000 0.435 406 V N 1.093 121.020 119.914 0.022 0.000 2.261 406 V HA -0.247 4.461 4.120 0.979 0.000 0.246 406 V C 1.996 178.117 176.094 0.045 0.000 1.047 406 V CA 2.291 64.615 62.300 0.039 0.000 1.015 406 V CB -0.583 31.264 31.823 0.040 0.000 0.642 406 V HN 0.426 nan 8.190 nan 0.000 0.446 407 E N 0.519 120.739 120.200 0.033 0.000 2.097 407 E HA -0.263 4.674 4.350 0.979 0.000 0.196 407 E C 2.309 178.927 176.600 0.030 0.000 1.000 407 E CA 1.511 57.931 56.400 0.032 0.000 0.804 407 E CB -0.428 29.287 29.700 0.024 0.000 0.740 407 E HN 0.616 nan 8.360 nan 0.000 0.454 408 A N 1.139 123.972 122.820 0.022 0.000 1.877 408 A HA -0.197 4.711 4.320 0.979 0.000 0.216 408 A C 2.224 179.816 177.584 0.012 0.000 1.186 408 A CA 1.380 53.423 52.037 0.010 0.000 0.620 408 A CB -0.680 18.322 19.000 0.003 0.000 0.822 408 A HN 0.161 nan 8.150 nan 0.000 0.443 409 I N -0.671 119.920 120.570 0.035 0.000 2.179 409 I HA -0.319 4.439 4.170 0.979 0.000 0.242 409 I C 2.795 178.960 176.117 0.080 0.000 1.088 409 I CA 1.834 63.172 61.300 0.065 0.000 1.357 409 I CB -0.481 37.583 38.000 0.107 0.000 1.051 409 I HN 0.516 nan 8.210 nan 0.000 0.409 410 Q N 0.965 120.814 119.800 0.081 0.000 2.096 410 Q HA -0.310 4.617 4.340 0.979 0.000 0.204 410 Q C 1.800 177.846 176.000 0.077 0.000 0.982 410 Q CA 2.391 58.248 55.803 0.089 0.000 0.850 410 Q CB -0.088 28.695 28.738 0.074 0.000 0.901 410 Q HN 0.458 nan 8.270 nan 0.000 0.422 411 D N -0.837 119.592 120.400 0.047 0.000 2.123 411 D HA -0.165 5.063 4.640 0.979 0.000 0.196 411 D C 1.964 178.266 176.300 0.003 0.000 0.992 411 D CA 2.210 56.233 54.000 0.039 0.000 0.833 411 D CB -0.101 40.711 40.800 0.020 0.000 0.954 411 D HN 0.490 nan 8.370 nan 0.000 0.455 412 T N -1.344 113.168 114.554 -0.070 0.000 2.777 412 T HA -0.139 4.799 4.350 0.979 0.000 0.266 412 T C 2.215 176.784 174.700 -0.218 0.000 1.040 412 T CA 1.209 63.175 62.100 -0.223 0.000 1.141 412 T CB -0.717 67.909 68.868 -0.404 0.000 0.868 412 T HN 0.210 nan 8.240 nan 0.000 0.444 413 I N 0.793 121.348 120.570 -0.024 0.000 2.113 413 I HA -0.172 4.585 4.170 0.979 0.000 0.242 413 I C 2.524 178.776 176.117 0.225 0.000 1.064 413 I CA 1.206 62.657 61.300 0.251 0.000 1.320 413 I CB -0.552 37.633 38.000 0.307 0.000 1.028 413 I HN 0.226 nan 8.210 nan 0.000 0.406 414 L N 0.429 121.769 121.223 0.194 0.000 2.083 414 L HA -0.177 4.751 4.340 0.979 0.000 0.209 414 L C 2.585 179.604 176.870 0.249 0.000 1.083 414 L CA 1.757 56.773 54.840 0.294 0.000 0.752 414 L CB -0.997 41.238 42.059 0.294 0.000 0.899 414 L HN 0.151 nan 8.230 nan 0.000 0.433 415 R N -1.219 119.342 120.500 0.102 0.000 2.092 415 R HA -0.068 4.859 4.340 0.979 0.000 0.231 415 R C 2.277 178.619 176.300 0.069 0.000 1.119 415 R CA 1.147 57.259 56.100 0.020 0.000 0.970 415 R CB -0.463 29.809 30.300 -0.047 0.000 0.864 415 R HN 0.364 nan 8.270 nan 0.000 0.440 416 A N 1.269 124.143 122.820 0.090 0.000 1.908 416 A HA -0.186 4.721 4.320 0.979 0.000 0.218 416 A C 2.068 179.841 177.584 0.315 0.000 1.181 416 A CA 1.299 53.469 52.037 0.222 0.000 0.627 416 A CB -0.536 18.672 19.000 0.346 0.000 0.818 416 A HN 0.272 nan 8.150 nan 0.000 0.445 417 L N -0.044 121.360 121.223 0.301 0.000 2.017 417 L HA -0.142 4.786 4.340 0.979 0.000 0.208 417 L C 2.242 179.283 176.870 0.285 0.000 1.073 417 L CA 2.803 57.850 54.840 0.346 0.000 0.745 417 L CB -0.722 41.604 42.059 0.445 0.000 0.894 417 L HN 0.586 nan 8.230 nan 0.000 0.432 418 E N -1.306 118.923 120.200 0.048 0.000 2.051 418 E HA -0.277 4.660 4.350 0.979 0.000 0.192 418 E C 2.104 178.680 176.600 -0.040 0.000 0.991 418 E CA 1.439 57.651 56.400 -0.313 0.000 0.799 418 E CB -0.374 28.767 29.700 -0.932 0.000 0.748 418 E HN 0.504 nan 8.360 nan 0.000 0.449 419 F N 1.105 121.017 119.950 -0.062 0.000 2.025 419 F HA -0.280 4.835 4.527 0.979 0.000 0.297 419 F C 2.396 178.226 175.800 0.052 0.000 1.132 419 F CA 2.555 60.551 58.000 -0.007 0.000 1.191 419 F CB -0.958 38.055 39.000 0.022 0.000 0.963 419 F HN 0.201 nan 8.300 nan 0.000 0.481 420 H N -0.518 118.604 119.070 0.086 0.000 2.431 420 H HA -0.211 4.933 4.556 0.979 0.000 0.297 420 H C 1.950 177.249 175.328 -0.048 0.000 1.115 420 H CA 2.243 58.289 56.048 -0.003 0.000 1.277 420 H CB -0.358 29.480 29.762 0.128 0.000 1.372 420 H HN 0.334 nan 8.280 nan 0.000 0.516 421 L N 0.417 121.664 121.223 0.039 0.000 2.156 421 L HA -0.082 4.846 4.340 0.979 0.000 0.208 421 L C 2.369 179.203 176.870 -0.061 0.000 1.095 421 L CA 1.422 56.280 54.840 0.030 0.000 0.770 421 L CB -0.543 41.578 42.059 0.103 0.000 0.914 421 L HN 0.400 nan 8.230 nan 0.000 0.439 422 Q N -1.240 118.470 119.800 -0.149 0.000 2.084 422 Q HA -0.197 4.730 4.340 0.979 0.000 0.202 422 Q C 2.137 178.004 176.000 -0.221 0.000 0.978 422 Q CA 1.598 57.294 55.803 -0.178 0.000 0.844 422 Q CB -0.244 28.359 28.738 -0.226 0.000 0.898 422 Q HN 0.622 nan 8.270 nan 0.000 0.426 423 A N 1.566 124.186 122.820 -0.333 0.000 1.836 423 A HA -0.228 4.680 4.320 0.979 0.000 0.212 423 A C 1.706 179.124 177.584 -0.277 0.000 1.243 423 A CA 1.598 53.444 52.037 -0.320 0.000 0.620 423 A CB -1.011 17.754 19.000 -0.390 0.000 0.889 423 A HN 0.293 nan 8.150 nan 0.000 0.463 424 N N 0.068 118.545 118.700 -0.371 0.000 2.242 424 N HA -0.135 5.193 4.740 0.979 0.000 0.191 424 N C -0.387 174.825 175.510 -0.496 0.000 1.005 424 N CA 1.470 54.283 53.050 -0.395 0.000 0.877 424 N CB -0.391 37.846 38.487 -0.416 0.000 0.983 424 N HN 0.682 nan 8.380 nan 0.000 0.439 425 H N -2.150 116.817 119.070 -0.171 0.000 2.953 425 H HA 0.227 5.370 4.556 0.979 0.000 0.290 425 H C -1.680 173.587 175.328 -0.103 0.000 1.113 425 H CA -1.500 54.478 56.048 -0.116 0.000 1.454 425 H CB 1.838 31.544 29.762 -0.093 0.000 1.525 425 H HN 0.048 nan 8.280 nan 0.000 0.505 426 P HA -0.086 nan 4.420 nan 0.000 0.220 426 P C 0.908 178.201 177.300 -0.013 0.000 1.154 426 P CA 0.875 63.953 63.100 -0.036 0.000 0.830 426 P CB 0.725 32.390 31.700 -0.058 0.000 0.803 427 D N 0.800 121.198 120.400 -0.004 0.000 2.194 427 D HA -0.039 5.189 4.640 0.979 0.000 0.204 427 D C 0.823 177.126 176.300 0.006 0.000 0.964 427 D CA 0.179 54.177 54.000 -0.003 0.000 0.846 427 D CB -0.810 39.986 40.800 -0.007 0.000 0.962 427 D HN 0.022 nan 8.370 nan 0.000 0.490 428 A N 0.570 123.405 122.820 0.025 0.000 2.515 428 A HA 0.393 5.300 4.320 0.979 0.000 0.263 428 A C 0.627 178.209 177.584 -0.003 0.000 1.096 428 A CA 0.355 52.395 52.037 0.005 0.000 0.769 428 A CB -0.493 18.501 19.000 -0.010 0.000 1.040 428 A HN 0.431 nan 8.150 nan 0.000 0.505 429 Q N 1.687 121.482 119.800 -0.008 0.000 2.361 429 Q HA 0.535 5.462 4.340 0.979 0.000 0.250 429 Q C 0.658 176.658 176.000 0.001 0.000 1.023 429 Q CA 0.674 56.476 55.803 -0.002 0.000 0.915 429 Q CB -0.209 28.527 28.738 -0.003 0.000 1.238 429 Q HN 2.528 nan 8.270 nan 0.000 0.451 430 Q N 0.963 120.775 119.800 0.020 0.000 2.493 430 Q HA -0.164 4.763 4.340 0.979 0.000 0.278 430 Q C 0.860 176.878 176.000 0.029 0.000 1.198 430 Q CA 1.107 56.934 55.803 0.041 0.000 0.880 430 Q CB -2.848 25.908 28.738 0.030 0.000 1.260 430 Q HN 1.208 nan 8.270 nan 0.000 0.470 431 L N -1.386 119.845 121.223 0.013 0.000 2.079 431 L HA -0.054 4.874 4.340 0.979 0.000 0.210 431 L C 2.313 179.199 176.870 0.026 0.000 1.081 431 L CA 2.439 57.254 54.840 -0.041 0.000 0.752 431 L CB -0.210 41.778 42.059 -0.119 0.000 0.896 431 L HN 0.804 nan 8.230 nan 0.000 0.433 432 F N 1.823 121.752 119.950 -0.035 0.000 2.060 432 F HA -0.094 5.021 4.527 0.980 0.000 0.295 432 F C -0.514 175.312 175.800 0.044 0.000 1.120 432 F CA 1.355 59.364 58.000 0.016 0.000 1.205 432 F CB -1.594 37.427 39.000 0.035 0.000 0.986 432 F HN 0.058 nan 8.300 nan 0.000 0.470 433 P HA -0.122 nan 4.420 nan 0.000 0.222 433 P C 1.313 178.577 177.300 -0.060 0.000 1.147 433 P CA 2.371 65.428 63.100 -0.071 0.000 0.790 433 P CB -0.511 31.215 31.700 0.043 0.000 0.780 434 K N 0.696 121.071 120.400 -0.041 0.000 2.057 434 K HA -0.082 4.826 4.320 0.979 0.000 0.207 434 K C 2.262 178.843 176.600 -0.032 0.000 1.049 434 K CA 1.425 57.687 56.287 -0.043 0.000 0.931 434 K CB -1.673 30.782 32.500 -0.074 0.000 0.714 434 K HN 0.170 nan 8.250 nan 0.000 0.440 435 L N 0.107 121.295 121.223 -0.058 0.000 2.156 435 L HA 0.012 4.940 4.340 0.979 0.000 0.208 435 L C 2.698 179.703 176.870 0.226 0.000 1.095 435 L CA 0.608 55.485 54.840 0.062 0.000 0.770 435 L CB -0.306 41.759 42.059 0.011 0.000 0.914 435 L HN 0.265 nan 8.230 nan 0.000 0.439 436 L N -0.607 120.607 121.223 -0.015 0.000 2.083 436 L HA -0.224 4.704 4.340 0.979 0.000 0.209 436 L C 2.644 179.544 176.870 0.051 0.000 1.083 436 L CA 0.937 55.757 54.840 -0.033 0.000 0.752 436 L CB -0.460 41.486 42.059 -0.188 0.000 0.899 436 L HN 0.277 nan 8.230 nan 0.000 0.433 437 Q N 0.470 120.302 119.800 0.054 0.000 2.124 437 Q HA -0.173 4.754 4.340 0.979 0.000 0.202 437 Q C 2.110 178.208 176.000 0.164 0.000 0.977 437 Q CA 1.525 57.379 55.803 0.085 0.000 0.850 437 Q CB 0.032 28.806 28.738 0.060 0.000 0.901 437 Q HN 0.177 nan 8.270 nan 0.000 0.429 438 K N -0.269 120.281 120.400 0.250 0.000 2.148 438 K HA -0.053 4.854 4.320 0.979 0.000 0.204 438 K C 2.039 178.896 176.600 0.427 0.000 1.050 438 K CA 1.280 57.828 56.287 0.435 0.000 0.942 438 K CB -0.277 32.583 32.500 0.601 0.000 0.724 438 K HN 0.398 nan 8.250 nan 0.000 0.446 439 M N 0.218 120.012 119.600 0.325 0.000 2.159 439 M HA -0.142 4.926 4.480 0.979 0.000 0.263 439 M C 2.323 178.673 176.300 0.083 0.000 1.063 439 M CA 1.717 57.091 55.300 0.125 0.000 1.110 439 M CB -0.388 32.216 32.600 0.006 0.000 1.374 439 M HN 0.113 nan 8.290 nan 0.000 0.411 440 A N 0.203 123.081 122.820 0.097 0.000 1.929 440 A HA -0.152 4.755 4.320 0.979 0.000 0.216 440 A C 1.709 179.344 177.584 0.085 0.000 1.176 440 A CA 1.693 53.773 52.037 0.071 0.000 0.628 440 A CB -0.587 18.451 19.000 0.064 0.000 0.816 440 A HN 0.362 nan 8.150 nan 0.000 0.444 441 D N 0.262 120.745 120.400 0.139 0.000 2.097 441 D HA -0.134 5.094 4.640 0.979 0.000 0.195 441 D C 1.916 178.255 176.300 0.066 0.000 0.989 441 D CA 1.089 55.184 54.000 0.158 0.000 0.827 441 D CB -0.400 40.587 40.800 0.311 0.000 0.966 441 D HN 0.431 nan 8.370 nan 0.000 0.456 442 L N 0.362 121.599 121.223 0.025 0.000 2.079 442 L HA -0.148 4.779 4.340 0.979 0.000 0.210 442 L C 2.621 179.473 176.870 -0.031 0.000 1.081 442 L CA 0.989 55.754 54.840 -0.125 0.000 0.752 442 L CB -0.240 41.748 42.059 -0.119 0.000 0.896 442 L HN -0.033 nan 8.230 nan 0.000 0.433 443 R N -0.337 120.169 120.500 0.010 0.000 2.096 443 R HA -0.229 4.698 4.340 0.979 0.000 0.235 443 R C 2.329 178.646 176.300 0.029 0.000 1.127 443 R CA 1.503 57.619 56.100 0.026 0.000 0.968 443 R CB -0.017 30.296 30.300 0.022 0.000 0.861 443 R HN 0.225 nan 8.270 nan 0.000 0.440 444 Q N 0.708 120.523 119.800 0.024 0.000 2.123 444 Q HA -0.072 4.855 4.340 0.979 0.000 0.199 444 Q C 1.978 177.986 176.000 0.013 0.000 0.966 444 Q CA 1.269 57.086 55.803 0.022 0.000 0.845 444 Q CB -0.282 28.475 28.738 0.031 0.000 0.907 444 Q HN 0.446 nan 8.270 nan 0.000 0.439 445 L N -0.617 120.596 121.223 -0.015 0.000 2.012 445 L HA -0.195 4.732 4.340 0.979 0.000 0.210 445 L C 1.978 178.862 176.870 0.024 0.000 1.073 445 L CA 1.296 56.099 54.840 -0.061 0.000 0.748 445 L CB -0.277 41.656 42.059 -0.209 0.000 0.891 445 L HN 0.150 nan 8.230 nan 0.000 0.431 446 V N -0.610 119.374 119.914 0.117 0.000 2.343 446 V HA -0.301 4.407 4.120 0.979 0.000 0.247 446 V C 2.517 178.705 176.094 0.157 0.000 1.051 446 V CA 2.259 64.700 62.300 0.235 0.000 1.036 446 V CB -0.774 31.182 31.823 0.222 0.000 0.654 446 V HN 0.530 nan 8.190 nan 0.000 0.451 447 T N 0.028 114.628 114.554 0.078 0.000 2.635 447 T HA -0.222 4.716 4.350 0.979 0.000 0.267 447 T C 1.830 176.534 174.700 0.007 0.000 1.040 447 T CA 1.855 63.971 62.100 0.026 0.000 1.156 447 T CB -0.308 68.562 68.868 0.003 0.000 0.863 447 T HN 0.593 nan 8.240 nan 0.000 0.430 448 E N 0.371 120.577 120.200 0.010 0.000 2.077 448 E HA -0.192 4.746 4.350 0.979 0.000 0.193 448 E C 2.086 178.665 176.600 -0.035 0.000 0.989 448 E CA 1.376 57.767 56.400 -0.016 0.000 0.800 448 E CB -0.479 29.212 29.700 -0.015 0.000 0.746 448 E HN 0.649 nan 8.360 nan 0.000 0.452 449 H N 1.242 120.260 119.070 -0.087 0.000 2.321 449 H HA -0.023 5.118 4.556 0.975 0.000 0.300 449 H C 2.031 177.218 175.328 -0.236 0.000 1.087 449 H CA 2.090 58.069 56.048 -0.113 0.000 1.319 449 H CB -0.145 29.616 29.762 -0.001 0.000 1.379 449 H HN 0.156 nan 8.280 nan 0.000 0.501 450 A N 0.417 123.087 122.820 -0.252 0.000 1.908 450 A HA -0.258 4.649 4.320 0.979 0.000 0.218 450 A C 2.317 179.681 177.584 -0.366 0.000 1.181 450 A CA 1.918 53.677 52.037 -0.464 0.000 0.627 450 A CB -0.683 18.246 19.000 -0.118 0.000 0.818 450 A HN 0.665 nan 8.150 nan 0.000 0.445 451 Q N -1.011 118.667 119.800 -0.204 0.000 2.020 451 Q HA -0.172 4.756 4.340 0.979 0.000 0.202 451 Q C 2.271 178.157 176.000 -0.191 0.000 0.982 451 Q CA 1.866 57.581 55.803 -0.147 0.000 0.838 451 Q CB -0.308 28.381 28.738 -0.081 0.000 0.899 451 Q HN 0.716 nan 8.270 nan 0.000 0.423 452 M N -0.354 119.112 119.600 -0.224 0.000 2.108 452 M HA -0.242 4.825 4.480 0.979 0.000 0.257 452 M C 2.138 178.267 176.300 -0.285 0.000 1.071 452 M CA 1.264 56.420 55.300 -0.240 0.000 1.093 452 M CB -0.252 32.209 32.600 -0.232 0.000 1.345 452 M HN 0.295 nan 8.290 nan 0.000 0.403 453 M N -0.288 119.066 119.600 -0.409 0.000 2.175 453 M HA -0.166 4.902 4.480 0.979 0.000 0.264 453 M C 2.021 178.197 176.300 -0.208 0.000 1.063 453 M CA 1.782 56.865 55.300 -0.362 0.000 1.119 453 M CB -1.239 30.929 32.600 -0.719 0.000 1.377 453 M HN 0.347 nan 8.290 nan 0.000 0.415 454 Q N -0.558 119.121 119.800 -0.202 0.000 2.050 454 Q HA -0.130 4.797 4.340 0.979 0.000 0.202 454 Q C 2.318 178.268 176.000 -0.085 0.000 0.980 454 Q CA 1.119 56.865 55.803 -0.095 0.000 0.840 454 Q CB -0.154 28.544 28.738 -0.067 0.000 0.898 454 Q HN 0.345 nan 8.270 nan 0.000 0.424 455 R N 0.558 120.987 120.500 -0.118 0.000 2.083 455 R HA -0.138 4.790 4.340 0.979 0.000 0.237 455 R C 2.211 178.428 176.300 -0.139 0.000 1.137 455 R CA 1.296 57.324 56.100 -0.120 0.000 0.951 455 R CB -0.622 29.593 30.300 -0.141 0.000 0.851 455 R HN 0.365 nan 8.270 nan 0.000 0.434 456 I N 0.825 121.287 120.570 -0.181 0.000 2.208 456 I HA -0.312 4.446 4.170 0.979 0.000 0.245 456 I C 2.678 178.739 176.117 -0.093 0.000 1.097 456 I CA 1.315 62.490 61.300 -0.210 0.000 1.363 456 I CB -0.319 37.512 38.000 -0.282 0.000 1.051 456 I HN 0.170 nan 8.210 nan 0.000 0.413 457 K N 1.246 121.626 120.400 -0.033 0.000 2.103 457 K HA -0.269 4.638 4.320 0.979 0.000 0.207 457 K C 2.174 178.775 176.600 0.003 0.000 1.048 457 K CA 1.695 57.994 56.287 0.020 0.000 0.930 457 K CB 0.049 32.575 32.500 0.043 0.000 0.716 457 K HN 0.027 nan 8.250 nan 0.000 0.444 458 K N -0.256 120.130 120.400 -0.023 0.000 2.098 458 K HA -0.041 4.867 4.320 0.979 0.000 0.203 458 K C 1.971 178.552 176.600 -0.032 0.000 1.051 458 K CA 1.691 57.965 56.287 -0.022 0.000 0.957 458 K CB -0.318 32.164 32.500 -0.029 0.000 0.738 458 K HN 0.059 nan 8.250 nan 0.000 0.447 459 T N -0.193 114.325 114.554 -0.060 0.000 2.953 459 T HA 0.081 5.019 4.350 0.979 0.000 0.247 459 T C 0.058 174.721 174.700 -0.062 0.000 1.029 459 T CA 0.342 62.401 62.100 -0.069 0.000 1.144 459 T CB -0.034 68.772 68.868 -0.102 0.000 0.870 459 T HN 0.112 nan 8.240 nan 0.000 0.446 460 E N 2.719 122.873 120.200 -0.076 0.000 2.325 460 E HA 0.124 5.061 4.350 0.979 0.000 0.295 460 E C 1.328 177.940 176.600 0.020 0.000 1.461 460 E CA -0.037 56.339 56.400 -0.041 0.000 1.698 460 E CB 0.173 29.824 29.700 -0.081 0.000 1.496 460 E HN 0.682 nan 8.360 nan 0.000 0.474 461 T N -1.407 113.159 114.554 0.021 0.000 2.929 461 T HA -0.155 4.783 4.350 0.979 0.000 0.271 461 T C 1.266 176.007 174.700 0.068 0.000 1.085 461 T CA 0.780 62.905 62.100 0.042 0.000 1.125 461 T CB 0.107 68.993 68.868 0.029 0.000 0.874 461 T HN 0.127 nan 8.240 nan 0.000 0.494 462 E N 1.636 121.879 120.200 0.072 0.000 2.208 462 E HA 0.002 4.939 4.350 0.979 0.000 0.193 462 E C 0.757 177.446 176.600 0.148 0.000 0.988 462 E CA 0.565 57.020 56.400 0.093 0.000 0.828 462 E CB -0.841 28.905 29.700 0.077 0.000 0.763 462 E HN 0.514 nan 8.360 nan 0.000 0.478 463 T N 2.052 116.704 114.554 0.162 0.000 2.834 463 T HA 0.211 5.148 4.350 0.979 0.000 0.298 463 T C 0.271 175.177 174.700 0.344 0.000 0.966 463 T CA -0.101 62.154 62.100 0.258 0.000 1.141 463 T CB 1.015 70.001 68.868 0.196 0.000 0.905 463 T HN -0.137 nan 8.240 nan 0.000 0.535 464 S N 3.692 119.688 115.700 0.493 0.000 2.523 464 S HA 0.356 5.414 4.470 0.979 0.000 0.275 464 S C -0.175 174.659 174.600 0.390 0.000 1.281 464 S CA -0.861 57.529 58.200 0.317 0.000 1.050 464 S CB 0.144 63.410 63.200 0.109 0.000 0.937 464 S HN 0.352 nan 8.310 nan 0.000 0.492 465 L N 4.028 125.414 121.223 0.272 0.000 2.296 465 L HA 0.362 5.290 4.340 0.979 0.000 0.286 465 L C 0.638 177.618 176.870 0.182 0.000 1.023 465 L CA -0.513 54.498 54.840 0.284 0.000 0.812 465 L CB 0.327 42.554 42.059 0.280 0.000 1.223 465 L HN 0.703 nan 8.230 nan 0.000 0.421 466 H N 6.308 125.428 119.070 0.084 0.000 3.034 466 H HA 0.024 5.165 4.556 0.976 0.000 0.324 466 H C -1.484 173.865 175.328 0.036 0.000 1.015 466 H CA -0.624 55.441 56.048 0.027 0.000 1.429 466 H CB 1.452 31.215 29.762 -0.000 0.000 1.429 466 H HN 0.375 nan 8.280 nan 0.000 0.585 467 P HA -0.170 nan 4.420 nan 0.000 0.218 467 P C 2.043 179.405 177.300 0.102 0.000 1.149 467 P CA 0.575 63.676 63.100 0.002 0.000 0.817 467 P CB 0.482 32.125 31.700 -0.096 0.000 0.785 468 L N -0.562 120.821 121.223 0.267 0.000 2.012 468 L HA -0.150 4.778 4.340 0.979 0.000 0.210 468 L C 2.594 179.488 176.870 0.040 0.000 1.073 468 L CA 1.654 56.587 54.840 0.154 0.000 0.748 468 L CB -0.733 41.417 42.059 0.152 0.000 0.891 468 L HN -0.063 nan 8.230 nan 0.000 0.431 469 L N -0.821 120.451 121.223 0.080 0.000 2.093 469 L HA -0.256 4.672 4.340 0.979 0.000 0.208 469 L C 2.550 179.401 176.870 -0.032 0.000 1.085 469 L CA 1.081 55.902 54.840 -0.031 0.000 0.755 469 L CB -0.495 41.643 42.059 0.131 0.000 0.904 469 L HN 0.362 nan 8.230 nan 0.000 0.435 470 Q N 0.180 120.039 119.800 0.098 0.000 2.096 470 Q HA -0.222 4.706 4.340 0.979 0.000 0.204 470 Q C 2.173 178.202 176.000 0.048 0.000 0.982 470 Q CA 1.519 57.391 55.803 0.115 0.000 0.850 470 Q CB 0.119 28.919 28.738 0.104 0.000 0.901 470 Q HN 0.333 nan 8.270 nan 0.000 0.422 471 E N 0.228 120.429 120.200 0.002 0.000 2.058 471 E HA -0.199 4.738 4.350 0.979 0.000 0.194 471 E C 2.090 178.636 176.600 -0.090 0.000 0.997 471 E CA 1.340 57.722 56.400 -0.030 0.000 0.801 471 E CB -0.363 29.316 29.700 -0.035 0.000 0.746 471 E HN 0.503 nan 8.360 nan 0.000 0.450 472 I N 0.159 120.617 120.570 -0.186 0.000 2.163 472 I HA -0.294 4.464 4.170 0.979 0.000 0.243 472 I C 2.232 178.202 176.117 -0.245 0.000 1.085 472 I CA 1.323 62.435 61.300 -0.314 0.000 1.347 472 I CB -0.310 37.429 38.000 -0.435 0.000 1.044 472 I HN 0.072 nan 8.210 nan 0.000 0.408 473 Y N 0.503 120.799 120.300 -0.006 0.000 2.475 473 Y HA -0.063 5.072 4.550 0.975 0.000 0.289 473 Y C 2.352 178.259 175.900 0.012 0.000 1.121 473 Y CA 0.295 58.392 58.100 -0.005 0.000 1.257 473 Y CB -0.722 37.740 38.460 0.004 0.000 1.026 473 Y HN 0.077 nan 8.280 nan 0.000 0.555 474 K N 0.443 120.929 120.400 0.144 0.000 2.107 474 K HA -0.232 4.676 4.320 0.979 0.000 0.211 474 K C 0.655 177.327 176.600 0.119 0.000 1.049 474 K CA 2.227 58.581 56.287 0.111 0.000 0.927 474 K CB -0.078 32.464 32.500 0.069 0.000 0.714 474 K HN 0.256 nan 8.250 nan 0.000 0.452 475 D N -0.483 119.989 120.400 0.120 0.000 2.379 475 D HA 0.062 5.289 4.640 0.979 0.000 0.208 475 D C 0.231 176.671 176.300 0.234 0.000 1.065 475 D CA 0.248 54.352 54.000 0.173 0.000 0.848 475 D CB 0.254 41.161 40.800 0.178 0.000 0.949 475 D HN 0.259 nan 8.370 nan 0.000 0.509 476 M N 0.792 120.505 119.600 0.187 0.000 2.250 476 M HA 0.233 5.300 4.480 0.979 0.000 0.344 476 M C -0.255 176.122 176.300 0.128 0.000 1.150 476 M CA -0.380 54.989 55.300 0.116 0.000 1.147 476 M CB 0.776 33.448 32.600 0.119 0.000 1.498 476 M HN -0.075 nan 8.290 nan 0.000 0.461 477 Y N 0.000 120.358 120.300 0.097 0.000 2.660 477 Y HA 0.000 5.138 4.550 0.980 0.000 0.201 477 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 477 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758